LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0398 4.0398 4.0398 Created orthogonal box = (0 0 0) to (4.94772 2.85657 135.278) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.59696 5.71314 6.99714 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -333.86557 -333.86557 1371.5964 -1590.5418 -1590.5418 7295.8728 -333.86557 0 100 -334.31306 -334.31306 -7.8895124 75.192106 0.57490093 -99.435544 -334.31306 0 200 -334.317 -334.317 -28.10839 -70.177674 35.213007 -49.360503 -334.317 0 300 -334.7851 -334.7851 -178.28926 89.986345 -658.08099 33.226858 -334.7851 0 400 -334.91154 -334.91154 -52.692522 -59.421005 -36.655995 -62.000566 -334.91154 0 500 -334.97386 -334.97386 -149.58792 -284.33819 -517.8477 353.42213 -334.97386 0 600 -335.0027 -335.0027 -13.764057 9.5820383 3.3258833 -54.200092 -335.0027 0 700 -335.01025 -335.01025 -173.1892 -83.403142 -113.81959 -322.34486 -335.01025 0 800 -335.01466 -335.01466 45.520804 42.122735 63.366501 31.073177 -335.01466 0 900 -335.02548 -335.02548 -198.37036 -127.61169 -265.212 -202.28738 -335.02548 0 1000 -335.02846 -335.02846 3.2641991 23.441198 -7.1150112 -6.5335894 -335.02846 0 1100 -335.02864 -335.02864 -7.7060251 2.2080269 4.2429601 -29.569062 -335.02864 0 1200 -335.02882 -335.02882 1.7071337 0.95742469 2.1441567 2.0198196 -335.02882 0 1300 -335.02882 -335.02882 1.8264323 3.9581616 4.6752238 -3.1540884 -335.02882 0 1400 -335.02884 -335.02884 -0.98679675 -0.076547378 0.3483634 -3.2322063 -335.02884 0 1500 -335.02884 -335.02884 -0.038128751 -0.26193917 0.0035631085 0.14398981 -335.02884 0 1600 -335.02884 -335.02884 -1.7922921 -2.5129289 -0.11329777 -2.7506496 -335.02884 0 1700 -335.02884 -335.02884 0.063904697 0.23758686 0.064793153 -0.11066593 -335.02884 0 1714 -335.02884 -335.02884 -0.025425921 -0.016000746 -0.04866452 -0.011612497 -335.02884 0 Loop time of 59.3281 on 1 procs for 1714 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 = -333.865565803 -335.028838548 -335.028838548 Force two-norm initial, final = 9.85925 8.43725e-05 Force max component initial, final = 8.70651 5.78936e-05 Final line search alpha, max atom move = 1 5.78936e-05 Iterations, force evaluations = 1714 3425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.264 | 48.264 | 48.264 | 0.0 | 81.35 Neigh | 7.0854 | 7.0854 | 7.0854 | 0.0 | 11.94 Comm | 1.3577 | 1.3577 | 1.3577 | 0.0 | 2.29 Output | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.62 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7492 ave 7492 max 7492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45053 ave 45053 max 45053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45053 Ave neighs/atom = 388.388 Neighbor list builds = 834 Dangerous builds = 490 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714 -333.84386 -333.84386 1408.4819 1822.5255 -4933.0588 7335.9791 -333.84386 0 1800 -334.80584 -334.80584 -757.4505 63.993007 -1996.6004 -339.74411 -334.80584 0 1900 -335.00582 -335.00582 -208.28466 -528.3772 -66.471794 -30.004984 -335.00582 0 2000 -335.01309 -335.01309 -58.472443 -38.687059 -130.99174 -5.7385314 -335.01309 0 2100 -335.01448 -335.01448 27.442579 80.137696 -54.673637 56.863678 -335.01448 0 2200 -335.01513 -335.01513 1.4013377 -3.291139 -10.650458 18.14561 -335.01513 0 2300 -335.01553 -335.01553 -77.623347 -40.875874 -102.66746 -89.326704 -335.01553 0 2400 -335.01598 -335.01598 -8.3721042 -9.6412725 -10.961938 -4.5131025 -335.01598 0 2500 -335.01606 -335.01606 4.1610331 5.6573359 0.9371427 5.8886208 -335.01606 0 2600 -335.01612 -335.01612 -10.127588 -7.5431999 0.61859919 -23.458164 -335.01612 0 2700 -335.01617 -335.01617 -3.6831212 -4.6831879 -2.8661686 -3.5000071 -335.01617 0 2800 -335.01619 -335.01619 4.9159833 6.8168555 0.70715161 7.2239429 -335.01619 0 2900 -335.01624 -335.01624 -0.68395864 -4.9397498 2.4921283 0.39574561 -335.01624 0 3000 -335.01628 -335.01628 1.8067077 -1.4976754 2.4443599 4.4734386 -335.01628 0 3100 -335.01629 -335.01629 3.5497209 1.3194973 8.600831 0.72883443 -335.01629 0 3200 -335.01629 -335.01629 -0.36328392 1.3195418 -1.4447981 -0.96459548 -335.01629 0 3300 -335.0163 -335.0163 1.0295584 -1.9911467 3.4613115 1.6185105 -335.0163 0 3400 -335.01631 -335.01631 -0.74576323 -0.29975961 -1.5525892 -0.38494088 -335.01631 0 3500 -335.01631 -335.01631 0.10692165 -0.61237619 0.22879274 0.70434841 -335.01631 0 3600 -335.01631 -335.01631 0.4809836 0.33917964 0.7814887 0.32228247 -335.01631 0 3700 -335.01631 -335.01631 0.16825694 0.049473808 0.26238119 0.19291583 -335.01631 0 3800 -335.01631 -335.01631 -0.23347826 -0.289293 -0.14210534 -0.26903643 -335.01631 0 3900 -335.01631 -335.01631 -0.056012396 -0.092238975 -0.051156018 -0.024642194 -335.01631 0 4000 -335.01631 -335.01631 0.030515298 -0.010025329 0.089891196 0.011680028 -335.01631 0 4100 -335.01631 -335.01631 0.0057566528 0.0065037874 0.0044450209 0.00632115 -335.01631 0 4200 -335.01631 -335.01631 -0.0014005884 -0.00087184149 -0.00072333938 -0.0026065844 -335.01631 0 4300 -335.01631 -335.01631 -2.5817045e-05 -0.001003377 -0.0022868962 0.0032128221 -335.01631 0 4392 -335.01631 -335.01631 9.8839213e-07 -0.000162595 0.00011481728 5.0742901e-05 -335.01631 0 Loop time of 83.1093 on 1 procs for 2678 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 = -333.843863922 -335.016308014 -335.016308014 Force two-norm initial, final = 11.3874 2.73412e-07 Force max component initial, final = 8.75435 1.93408e-07 Final line search alpha, max atom move = 1 1.93408e-07 Iterations, force evaluations = 2678 5353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.923 | 72.923 | 72.923 | 0.0 | 87.74 Neigh | 4.6522 | 4.6522 | 4.6522 | 0.0 | 5.60 Comm | 1.6696 | 1.6696 | 1.6696 | 0.0 | 2.01 Output | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.863 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45901 ave 45901 max 45901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45901 Ave neighs/atom = 395.698 Neighbor list builds = 537 Dangerous builds = 301 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4392 -335.01631 -335.01631 9.8836442e-07 -0.00016259508 0.00011481731 5.074286e-05 -335.01631 0 4400 -335.01631 -335.01631 -1.7215874e-05 -3.0330323e-05 -1.8996852e-05 -2.3204475e-06 -335.01631 0 4500 -335.01631 -335.01631 -1.0887798e-08 1.4463409e-08 -5.9649367e-08 1.2522565e-08 -335.01631 0 4600 -335.01631 -335.01631 -6.4892728e-09 -3.7598933e-09 -1.5457083e-08 -2.5084151e-10 -335.01631 0 4700 -335.01631 -335.01631 -2.5734411e-09 -1.9041829e-09 -2.0841831e-09 -3.7319573e-09 -335.01631 0 4779 -335.01631 -335.01631 1.9696508e-09 2.5098435e-09 2.0065559e-09 1.3925531e-09 -335.01631 0 Loop time of 10.8414 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.016308014 -335.016308014 -335.016308014 Force two-norm initial, final = 2.60983e-07 4.37896e-12 Force max component initial, final = 1.94034e-07 2.99515e-12 Final line search alpha, max atom move = 1 2.99515e-12 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.005 | 10.005 | 10.005 | 0.0 | 92.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29232 | 0.29232 | 0.29232 | 0.0 | 2.70 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.01 Other | | 0.5432 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45888 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45888 Ave neighs/atom = 395.586 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 : 4779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4779 -335.00524 -335.00524 13.91362 -394.51437 370.01618 66.239048 -335.00524 0 4800 -335.00546 -335.00546 -3.3058073 -3.4647174 -3.6391582 -2.8135464 -335.00546 0 4900 -335.00546 -335.00546 -0.19034561 -0.32330787 -0.14825363 -0.099475321 -335.00546 0 5000 -335.00546 -335.00546 -0.025824329 0.022552238 0.11869581 -0.21872104 -335.00546 0 5100 -335.00546 -335.00546 -0.0031465834 0.099251621 -0.17011196 0.061420586 -335.00546 0 5200 -335.00546 -335.00546 -0.0074326253 -0.031709959 0.013858585 -0.0044465024 -335.00546 0 5205 -335.00546 -335.00546 0.0099410476 0.00050934191 0.018737388 0.010576413 -335.00546 0 Loop time of 12.2509 on 1 procs for 426 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.005242961 -335.005462701 -335.005462701 Force two-norm initial, final = 0.65085 2.65672e-05 Force max component initial, final = 0.470798 2.23526e-05 Final line search alpha, max atom move = 1 2.23526e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.164 | 11.164 | 11.164 | 0.0 | 91.12 Neigh | 0.12023 | 0.12023 | 0.12023 | 0.0 | 0.98 Comm | 0.22127 | 0.22127 | 0.22127 | 0.0 | 1.81 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.01 Other | | 0.7444 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45898 ave 45898 max 45898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45898 Ave neighs/atom = 395.672 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 : 5205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5205 -334.97707 -334.97707 28.692119 -425.49493 345.65903 165.91226 -334.97707 0 5300 -334.97747 -334.97747 0.66836378 1.5915367 0.24970049 0.16385419 -334.97747 0 5400 -334.97747 -334.97747 0.31761133 0.69632795 -0.32031375 0.5768198 -334.97747 0 5500 -334.97747 -334.97747 0.058517267 -0.053012052 0.12101661 0.10754724 -334.97747 0 5600 -334.97747 -334.97747 -0.2631727 -0.24031858 -0.34138179 -0.20781773 -334.97747 0 5700 -334.97747 -334.97747 -0.044292609 -0.0099301566 -0.078849967 -0.044097705 -334.97747 0 5800 -334.97747 -334.97747 -0.018494234 -0.019318508 -0.017215987 -0.018948207 -334.97747 0 5900 -334.97747 -334.97747 -0.0063439299 -0.0089475597 -0.0032094014 -0.0068748286 -334.97747 0 6000 -334.97747 -334.97747 1.0949635e-08 1.1958132e-08 6.5088529e-08 -4.4197756e-08 -334.97747 0 6080 -334.97747 -334.97747 -1.530898e-09 -1.0045436e-09 -3.8584937e-09 2.7034313e-10 -334.97747 0 Loop time of 24.9297 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 = -334.977065369 -334.977467224 -334.977467224 Force two-norm initial, final = 0.686266 5.13584e-12 Force max component initial, final = 0.507778 4.60325e-12 Final line search alpha, max atom move = 1 4.60325e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.154 | 23.154 | 23.154 | 0.0 | 92.88 Neigh | 0.24711 | 0.24711 | 0.24711 | 0.0 | 0.99 Comm | 0.46623 | 0.46623 | 0.46623 | 0.0 | 1.87 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0022097 | 0.0022097 | 0.0022097 | 0.0 | 0.01 Other | | 1.06 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45640 ave 45640 max 45640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45640 Ave neighs/atom = 393.448 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 : 6080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6080 -334.93878 -334.93878 41.711899 -401.56764 314.19033 212.513 -334.93878 0 6100 -334.93928 -334.93928 9.0498655 38.008399 -11.198016 0.33921317 -334.93928 0 6200 -334.93933 -334.93933 -0.9485877 0.7032775 -1.2732828 -2.2757578 -334.93933 0 6300 -334.93934 -334.93934 -0.55283822 -0.50513962 -0.40470786 -0.74866717 -334.93934 0 6400 -334.93934 -334.93934 -0.68280884 -0.37142919 -0.68450037 -0.99249696 -334.93934 0 6500 -334.93934 -334.93934 0.063149162 -0.060078957 0.011051584 0.23847486 -334.93934 0 6600 -334.93934 -334.93934 0.050157885 0.022856934 -0.061327357 0.18894408 -334.93934 0 6700 -334.93934 -334.93934 0.048960087 0.017660786 0.034162686 0.095056789 -334.93934 0 6800 -334.93934 -334.93934 -0.013641002 -0.10112393 0.049566379 0.010634545 -334.93934 0 6839 -334.93934 -334.93934 -0.0063462685 -0.0064973048 -0.0071147433 -0.0054267575 -334.93934 0 Loop time of 21.5798 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 = -334.938778567 -334.939335991 -334.939335991 Force two-norm initial, final = 0.664454 1.3666e-05 Force max component initial, final = 0.479241 8.48895e-06 Final line search alpha, max atom move = 1 8.48895e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.202 | 20.202 | 20.202 | 0.0 | 93.61 Neigh | 0.082386 | 0.082386 | 0.082386 | 0.0 | 0.38 Comm | 0.41088 | 0.41088 | 0.41088 | 0.0 | 1.90 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.01 Other | | 0.8829 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45640 ave 45640 max 45640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45640 Ave neighs/atom = 393.448 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 : 6839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6839 -334.89739 -334.89739 49.249227 -366.30391 278.013 236.03859 -334.89739 0 6900 -334.89797 -334.89797 -3.1173778 -15.639159 7.4625706 -1.1755451 -334.89797 0 7000 -334.89798 -334.89798 -1.0480051 -0.75953452 -1.7166811 -0.66779972 -334.89798 0 7100 -334.89798 -334.89798 -0.68862006 -0.20741065 -1.4229399 -0.43550965 -334.89798 0 7200 -334.89798 -334.89798 0.10343449 -0.16950939 -0.13062809 0.61044095 -334.89798 0 7300 -334.89798 -334.89798 0.1162462 0.073111683 0.1382581 0.13736883 -334.89798 0 7354 -334.89798 -334.89798 0.017403584 0.0073274263 0.0039068534 0.040976472 -334.89798 0 Loop time of 14.784 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 = -334.897388873 -334.897983675 -334.897983675 Force two-norm initial, final = 0.623522 6.20409e-05 Force max component initial, final = 0.437184 4.89014e-05 Final line search alpha, max atom move = 1 4.89014e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.363 | 13.363 | 13.363 | 0.0 | 90.39 Neigh | 0.33075 | 0.33075 | 0.33075 | 0.0 | 2.24 Comm | 0.24126 | 0.24126 | 0.24126 | 0.0 | 1.63 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.01 Other | | 0.8477 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45618 ave 45618 max 45618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45618 Ave neighs/atom = 393.259 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 : 7354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7354 -334.8585 -334.8585 53.506702 -308.32009 226.08459 242.75561 -334.8585 0 7400 -334.859 -334.859 -2.2814215 -0.089585425 5.9994883 -12.754167 -334.859 0 7500 -334.85902 -334.85902 0.7849387 2.7139316 1.2743492 -1.6334647 -334.85902 0 7600 -334.85902 -334.85902 1.0447326 1.1869966 0.019662973 1.9275382 -334.85902 0 7700 -334.85902 -334.85902 0.44097228 0.82789273 0.17372124 0.32130286 -334.85902 0 7800 -334.85902 -334.85902 0.013418433 0.030973582 -0.0089875811 0.018269297 -334.85902 0 7885 -334.85902 -334.85902 -0.0036468032 -0.00090019422 -0.0030031119 -0.0070371035 -334.85902 0 Loop time of 15.1418 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 = -334.858497834 -334.859019282 -334.859019282 Force two-norm initial, final = 0.54727 1.30809e-05 Force max component initial, final = 0.368005 8.39867e-06 Final line search alpha, max atom move = 1 8.39867e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.137 | 14.137 | 14.137 | 0.0 | 93.36 Neigh | 0.15177 | 0.15177 | 0.15177 | 0.0 | 1.00 Comm | 0.33204 | 0.33204 | 0.33204 | 0.0 | 2.19 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.01 Other | | 0.52 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45592 ave 45592 max 45592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45592 Ave neighs/atom = 393.034 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 : 7885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7885 -334.82668 -334.82668 27.779293 -258.17626 167.72859 173.78555 -334.82668 0 7900 -334.82696 -334.82696 -2.6730296 -4.7748255 -7.0713839 3.8271207 -334.82696 0 8000 -334.827 -334.827 -5.571603 -4.2817386 -4.6446369 -7.7884335 -334.827 0 8100 -334.827 -334.827 0.20407904 0.70178529 -0.13492488 0.045376708 -334.827 0 8200 -334.827 -334.827 0.19084059 0.060940369 0.072187693 0.4393937 -334.827 0 8300 -334.827 -334.827 0.016015075 0.023643847 0.024503379 -0.00010200148 -334.827 0 8400 -334.827 -334.827 -0.00053610902 -0.0001565416 -0.0013052791 -0.00014650633 -334.827 0 8440 -334.827 -334.827 2.8201931e-05 1.5459737e-05 -4.8801517e-05 0.00011794757 -334.827 0 Loop time of 15.9307 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.826682921 -334.827003376 -334.827003376 Force two-norm initial, final = 0.427576 1.87204e-07 Force max component initial, final = 0.308176 1.4078e-07 Final line search alpha, max atom move = 1 1.4078e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.232 | 14.232 | 14.232 | 0.0 | 89.34 Neigh | 0.53711 | 0.53711 | 0.53711 | 0.0 | 3.37 Comm | 0.36868 | 0.36868 | 0.36868 | 0.0 | 2.31 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0012314 | 0.0012314 | 0.0012314 | 0.0 | 0.01 Other | | 0.7914 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45612 ave 45612 max 45612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45612 Ave neighs/atom = 393.207 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 : 8440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8440 -334.80537 -334.80537 0.52661182 -198.2135 98.154465 101.63887 -334.80537 0 8500 -334.80551 -334.80551 0.44827389 0.54408038 -0.053016501 0.8537578 -334.80551 0 8600 -334.80551 -334.80551 -0.085328078 0.56680628 -0.71339529 -0.10939523 -334.80551 0 8700 -334.80551 -334.80551 -0.34930266 -0.77940813 -0.25513215 -0.013367697 -334.80551 0 8800 -334.80551 -334.80551 0.061955558 0.033261222 0.041337771 0.11126768 -334.80551 0 8900 -334.80551 -334.80551 0.053262115 0.034811733 0.051963038 0.073011574 -334.80551 0 9000 -334.80551 -334.80551 -0.028585464 -0.033800484 -0.011682405 -0.040273501 -334.80551 0 9100 -334.80551 -334.80551 0.0018990551 -0.0059424137 0.0050155612 0.0066240179 -334.80551 0 9200 -334.80551 -334.80551 -2.2559506e-06 0.00027770131 -0.0002987914 1.4322233e-05 -334.80551 0 9250 -334.80551 -334.80551 5.304166e-08 -7.7827601e-09 2.0291484e-08 1.4661626e-07 -334.80551 0 Loop time of 22.9304 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 = -334.805373549 -334.805508345 -334.805508345 Force two-norm initial, final = 0.294118 3.07297e-10 Force max component initial, final = 0.236611 1.75007e-10 Final line search alpha, max atom move = 1 1.75007e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.291 | 21.291 | 21.291 | 0.0 | 92.85 Neigh | 0.16108 | 0.16108 | 0.16108 | 0.0 | 0.70 Comm | 0.41872 | 0.41872 | 0.41872 | 0.0 | 1.83 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.022191 | 0.022191 | 0.022191 | 0.0 | 0.10 Other | | 1.037 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45604 ave 45604 max 45604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45604 Ave neighs/atom = 393.138 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 : 9250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9250 -334.79663 -334.79663 11.739772 -63.293084 42.476569 56.035831 -334.79663 0 9300 -334.79665 -334.79665 -1.1901528 0.027543474 -1.2728818 -2.3251202 -334.79665 0 9400 -334.79666 -334.79666 -0.75730052 -1.0351114 -0.48255679 -0.75423335 -334.79666 0 9500 -334.79666 -334.79666 -1.2934637 -1.28955 -1.0662386 -1.5246025 -334.79666 0 9600 -334.79666 -334.79666 -0.086770914 -0.11072673 0.19820792 -0.34779394 -334.79666 0 9686 -334.79666 -334.79666 -0.0059778087 -0.0015156703 -0.01136474 -0.0050530154 -334.79666 0 Loop time of 12.4016 on 1 procs for 436 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796627046 -334.796656449 -334.796656449 Force two-norm initial, final = 0.114808 1.64511e-05 Force max component initial, final = 0.0755543 1.35661e-05 Final line search alpha, max atom move = 1 1.35661e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.241 | 11.241 | 11.241 | 0.0 | 90.64 Neigh | 0.082161 | 0.082161 | 0.082161 | 0.0 | 0.66 Comm | 0.2767 | 0.2767 | 0.2767 | 0.0 | 2.23 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.01 Other | | 0.8005 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 9686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9686 -334.80095 -334.80095 -14.99201 18.150442 -22.106927 -41.019545 -334.80095 0 9700 -334.80096 -334.80096 -10.151068 -13.425687 -16.873419 -0.15409787 -334.80096 0 9800 -334.80096 -334.80096 0.15215544 0.38601626 -0.58472201 0.65517207 -334.80096 0 9900 -334.80096 -334.80096 0.21944087 -0.09097845 0.30828258 0.44101848 -334.80096 0 10000 -334.80096 -334.80096 0.0089183303 -0.0061115515 0.044255627 -0.011389085 -334.80096 0 10100 -334.80096 -334.80096 0.021163157 0.010266004 0.026401722 0.026821744 -334.80096 0 10200 -334.80096 -334.80096 -4.0059322e-05 -0.00018890968 5.5079424e-05 1.365229e-05 -334.80096 0 10300 -334.80096 -334.80096 -2.0025142e-08 1.7770429e-07 1.5006942e-07 -3.8784914e-07 -334.80096 0 10400 -334.80096 -334.80096 -7.3814797e-09 -5.7927802e-11 -1.1394885e-08 -1.0691627e-08 -334.80096 0 10440 -334.80096 -334.80096 -9.8606296e-10 -9.1647534e-10 -3.0088392e-10 -1.7408296e-09 -334.80096 0 Loop time of 21.279 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.800948907 -334.800960192 -334.800960192 Force two-norm initial, final = 0.0610704 3.12816e-12 Force max component initial, final = 0.0489667 2.07811e-12 Final line search alpha, max atom move = 1 2.07811e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.702 | 19.702 | 19.702 | 0.0 | 92.59 Neigh | 0.045806 | 0.045806 | 0.045806 | 0.0 | 0.22 Comm | 0.29901 | 0.29901 | 0.29901 | 0.0 | 1.41 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.017897 | 0.017897 | 0.017897 | 0.0 | 0.08 Other | | 1.214 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 10440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10440 -334.81798 -334.81798 -17.205058 131.87732 -81.133208 -102.35929 -334.81798 0 10500 -334.81807 -334.81807 -0.46387339 -0.21138131 -0.38244158 -0.79779727 -334.81807 0 10600 -334.81808 -334.81808 -0.50081519 -0.45873264 -0.67635887 -0.36735407 -334.81808 0 10700 -334.81808 -334.81808 -0.18150221 -0.1788961 0.15685159 -0.52246213 -334.81808 0 10800 -334.81808 -334.81808 0.016035328 -0.031722564 0.011432723 0.068395825 -334.81808 0 10900 -334.81808 -334.81808 0.00047912409 -0.0029246792 0.00056415429 0.0037978971 -334.81808 0 10902 -334.81808 -334.81808 0.0096951901 0.010787947 0.010631499 0.0076661246 -334.81808 0 Loop time of 13.2435 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.817977738 -334.81807628 -334.81807628 Force two-norm initial, final = 0.224805 2.12951e-05 Force max component initial, final = 0.157424 1.2876e-05 Final line search alpha, max atom move = 1 1.2876e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.983 | 11.983 | 11.983 | 0.0 | 90.48 Neigh | 0.19051 | 0.19051 | 0.19051 | 0.0 | 1.44 Comm | 0.32497 | 0.32497 | 0.32497 | 0.0 | 2.45 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.01 Other | | 0.7436 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45660 ave 45660 max 45660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45660 Ave neighs/atom = 393.621 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10902 -334.8461 -334.8461 -24.085777 220.75033 -142.48032 -150.52733 -334.8461 0 11000 -334.84635 -334.84635 -4.0690611 -2.1903497 -6.7185589 -3.2982747 -334.84635 0 11100 -334.84635 -334.84635 -0.63250507 -0.58897483 -1.6955893 0.38704896 -334.84635 0 11200 -334.84635 -334.84635 -0.24480255 -0.56847528 -0.087101455 -0.07883091 -334.84635 0 11300 -334.84635 -334.84635 -0.03028998 -0.039347209 0.010984166 -0.062506898 -334.84635 0 11381 -334.84635 -334.84635 0.0028633567 0.0040084585 0.00012892085 0.0044526908 -334.84635 0 Loop time of 13.9927 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 = -334.846097874 -334.846348169 -334.846348169 Force two-norm initial, final = 0.366591 9.35829e-06 Force max component initial, final = 0.263507 5.31545e-06 Final line search alpha, max atom move = 1 5.31545e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.637 | 12.637 | 12.637 | 0.0 | 90.31 Neigh | 0.438 | 0.438 | 0.438 | 0.0 | 3.13 Comm | 0.31753 | 0.31753 | 0.31753 | 0.0 | 2.27 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.01 Other | | 0.5987 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45684 ave 45684 max 45684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45684 Ave neighs/atom = 393.828 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 : 11381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11381 -334.88245 -334.88245 -44.46749 297.62877 -211.51663 -219.51461 -334.88245 0 11400 -334.88284 -334.88284 7.6286346 54.276084 -32.012419 0.62223889 -334.88284 0 11500 -334.8829 -334.8829 1.6980633 1.8368657 1.7284353 1.5288888 -334.8829 0 11600 -334.8829 -334.8829 0.50654327 1.8602817 -0.14395055 -0.19670131 -334.8829 0 11700 -334.8829 -334.8829 -0.11584519 -0.094370142 -0.28798812 0.03482268 -334.8829 0 11800 -334.8829 -334.8829 0.003780626 0.0052060216 0.014460695 -0.0083248384 -334.8829 0 11900 -334.8829 -334.8829 -0.0034955824 -0.0010971301 -0.0075480917 -0.0018415254 -334.8829 0 12000 -334.8829 -334.8829 0.00020791813 0.00024095914 0.00027930237 0.00010349288 -334.8829 0 12100 -334.8829 -334.8829 7.4860887e-06 4.9023589e-05 4.4050076e-05 -7.06154e-05 -334.8829 0 12200 -334.8829 -334.8829 3.4978559e-08 2.1001875e-08 4.0337843e-08 4.3595958e-08 -334.8829 0 12229 -334.8829 -334.8829 -6.2734349e-08 -1.066991e-07 -6.2036661e-08 -1.9467282e-08 -334.8829 0 Loop time of 24.3123 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 = -334.882447331 -334.882902384 -334.882902384 Force two-norm initial, final = 0.514663 1.50731e-10 Force max component initial, final = 0.355263 1.27319e-10 Final line search alpha, max atom move = 1 1.27319e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.506 | 22.506 | 22.506 | 0.0 | 92.57 Neigh | 0.25019 | 0.25019 | 0.25019 | 0.0 | 1.03 Comm | 0.38687 | 0.38687 | 0.38687 | 0.0 | 1.59 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.001914 | 0.001914 | 0.001914 | 0.0 | 0.01 Other | | 1.167 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45746 ave 45746 max 45746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45746 Ave neighs/atom = 394.362 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 : 12229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12229 -334.92292 -334.92292 -42.334681 348.18743 -255.63642 -219.55506 -334.92292 0 12300 -334.92348 -334.92348 -0.57712194 -6.4939184 6.234451 -1.4718985 -334.92348 0 12400 -334.92349 -334.92349 -2.7533473 -4.4018655 -1.1110758 -2.7471008 -334.92349 0 12500 -334.92349 -334.92349 0.42862757 0.067105402 1.2478257 -0.029048365 -334.92349 0 12600 -334.92349 -334.92349 0.012853551 0.0026565779 0.25963632 -0.22373225 -334.92349 0 12700 -334.92349 -334.92349 0.02598398 0.065071733 0.11502301 -0.1021428 -334.92349 0 12752 -334.92349 -334.92349 0.015159455 0.024954101 0.0080749966 0.012449268 -334.92349 0 Loop time of 15.2094 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.922920164 -334.923493886 -334.923493886 Force two-norm initial, final = 0.584915 4.09217e-05 Force max component initial, final = 0.415587 2.97724e-05 Final line search alpha, max atom move = 1 2.97724e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.958 | 13.958 | 13.958 | 0.0 | 91.77 Neigh | 0.28401 | 0.28401 | 0.28401 | 0.0 | 1.87 Comm | 0.30423 | 0.30423 | 0.30423 | 0.0 | 2.00 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.01 Other | | 0.6618 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45802 ave 45802 max 45802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45802 Ave neighs/atom = 394.845 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 : 12752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12752 -334.96246 -334.96246 -51.746829 393.3028 -326.3957 -222.14759 -334.96246 0 12800 -334.96302 -334.96302 -4.9163578 -11.670709 -1.5304251 -1.5479391 -334.96302 0 12900 -334.96304 -334.96304 0.16063944 0.021853318 -0.61603401 1.076099 -334.96304 0 13000 -334.96304 -334.96304 0.19660528 0.39533052 -0.1211373 0.31562262 -334.96304 0 13100 -334.96304 -334.96304 -0.012756195 0.074024466 -0.23831286 0.1260198 -334.96304 0 13151 -334.96304 -334.96304 0.0063907617 0.0025209169 0.005396328 0.01125504 -334.96304 0 Loop time of 11.7431 on 1 procs for 399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.962456278 -334.963044021 -334.963044021 Force two-norm initial, final = 0.670503 3.29885e-05 Force max component initial, final = 0.469397 1.34336e-05 Final line search alpha, max atom move = 1 1.34336e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.345 | 10.345 | 10.345 | 0.0 | 88.09 Neigh | 0.53957 | 0.53957 | 0.53957 | 0.0 | 4.59 Comm | 0.21743 | 0.21743 | 0.21743 | 0.0 | 1.85 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.00 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.01 Other | | 0.64 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45802 ave 45802 max 45802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45802 Ave neighs/atom = 394.845 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 : 13151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13151 -334.99411 -334.99411 -38.220112 411.45965 -338.34935 -187.77064 -334.99411 0 13200 -334.99455 -334.99455 8.2166147 16.366159 -1.4680437 9.7517292 -334.99455 0 13300 -334.99456 -334.99456 4.1412806 3.2098617 1.8584316 7.3555485 -334.99456 0 13400 -334.99457 -334.99457 -0.27963653 -0.19704782 -0.22035587 -0.4215059 -334.99457 0 13500 -334.99457 -334.99457 -0.043609684 -0.080540633 -0.033148053 -0.017140366 -334.99457 0 13554 -334.99457 -334.99457 0.0013658334 -0.0040626616 0.0081659554 -5.7936978e-06 -334.99457 0 Loop time of 11.8462 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.994109681 -334.994567458 -334.994567458 Force two-norm initial, final = 0.677491 1.14008e-05 Force max component initial, final = 0.491033 9.74794e-06 Final line search alpha, max atom move = 1 9.74794e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.581 | 10.581 | 10.581 | 0.0 | 89.32 Neigh | 0.43054 | 0.43054 | 0.43054 | 0.0 | 3.63 Comm | 0.17606 | 0.17606 | 0.17606 | 0.0 | 1.49 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.01 Other | | 0.6575 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46042 ave 46042 max 46042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46042 Ave neighs/atom = 396.914 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 : 13554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13554 -335.01081 -335.01081 -26.610206 389.98284 -366.69601 -103.11744 -335.01081 0 13600 -335.01107 -335.01107 -0.98671728 -1.2552601 -1.7664281 0.061536331 -335.01107 0 13700 -335.01108 -335.01108 -1.9181396 -1.2873491 -4.915404 0.44833418 -335.01108 0 13800 -335.01108 -335.01108 0.015858475 0.082565707 -0.19669489 0.16170461 -335.01108 0 13900 -335.01108 -335.01108 0.0019852145 0.0039123654 0.0010221293 0.0010211487 -335.01108 0 13948 -335.01108 -335.01108 2.5367413e-06 4.7424005e-05 -5.4506317e-05 1.4692535e-05 -335.01108 0 Loop time of 11.3126 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 = -335.010813547 -335.01107682 -335.01107682 Force two-norm initial, final = 0.65163 9.51094e-08 Force max component initial, final = 0.465378 6.50655e-08 Final line search alpha, max atom move = 1 6.50655e-08 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.364 | 10.364 | 10.364 | 0.0 | 91.62 Neigh | 0.14743 | 0.14743 | 0.14743 | 0.0 | 1.30 Comm | 0.2462 | 0.2462 | 0.2462 | 0.0 | 2.18 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.01 Other | | 0.5535 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46058 ave 46058 max 46058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46058 Ave neighs/atom = 397.052 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 : 13948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13948 -335.00603 -335.00603 6.1080029 361.64503 -373.95343 30.632415 -335.00603 0 14000 -335.00621 -335.00621 3.2711144 4.1299168 1.2335129 4.4499136 -335.00621 0 14100 -335.00621 -335.00621 2.0938512 2.141003 2.8133946 1.3271558 -335.00621 0 14200 -335.00621 -335.00621 -0.66283914 -1.5935579 -0.64115245 0.24619296 -335.00621 0 14300 -335.00621 -335.00621 -0.13408616 -0.079775902 0.20518248 -0.52766505 -335.00621 0 14400 -335.00621 -335.00621 0.0075971433 -0.10712594 0.28129785 -0.15138048 -335.00621 0 14500 -335.00621 -335.00621 -0.00012790436 -0.0013367984 -0.0036474895 0.0046005748 -335.00621 0 14546 -335.00621 -335.00621 -0.00016563664 0.0024068719 -0.0026837785 -0.00022000335 -335.00621 0 Loop time of 16.9734 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 = -335.006026416 -335.006214536 -335.006214536 Force two-norm initial, final = 0.622154 4.34349e-06 Force max component initial, final = 0.446234 3.20375e-06 Final line search alpha, max atom move = 1 3.20375e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.94 | 15.94 | 15.94 | 0.0 | 93.91 Neigh | 0.092599 | 0.092599 | 0.092599 | 0.0 | 0.55 Comm | 0.26548 | 0.26548 | 0.26548 | 0.0 | 1.56 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 0.01 Other | | 0.6743 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46258 ave 46258 max 46258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46258 Ave neighs/atom = 398.776 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 : 14546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14546 -334.97442 -334.97442 50.561544 312.28747 -366.21662 205.61378 -334.97442 0 14600 -334.97487 -334.97487 -4.3721417 -13.678811 11.257816 -10.695429 -334.97487 0 14700 -334.97489 -334.97489 -1.1841575 -0.387714 -2.7971144 -0.36764409 -334.97489 0 14800 -334.97489 -334.97489 0.14390504 0.48656952 0.45902088 -0.51387528 -334.97489 0 14900 -334.97489 -334.97489 -0.018597367 -0.01728101 -0.032946536 -0.0055645547 -334.97489 0 15000 -334.97489 -334.97489 0.0095258747 -0.0059415292 0.016189681 0.018329472 -334.97489 0 15100 -334.97489 -334.97489 0.00092287605 0.00029852717 -0.00047636305 0.002946464 -334.97489 0 15154 -334.97489 -334.97489 -1.4999278e-06 -9.400332e-05 0.00015439438 -6.4890839e-05 -334.97489 0 Loop time of 17.5447 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 = -334.974419156 -334.97489113 -334.97489113 Force two-norm initial, final = 0.628773 3.53984e-07 Force max component initial, final = 0.437005 1.84318e-07 Final line search alpha, max atom move = 1 1.84318e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.017 | 16.017 | 16.017 | 0.0 | 91.29 Neigh | 0.19238 | 0.19238 | 0.19238 | 0.0 | 1.10 Comm | 0.30611 | 0.30611 | 0.30611 | 0.0 | 1.74 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.042099 | 0.042099 | 0.042099 | 0.0 | 0.24 Other | | 0.987 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46225 ave 46225 max 46225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46225 Ave neighs/atom = 398.491 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 : 15154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15154 -334.91322 -334.91322 75.116135 201.18195 -351.52021 375.68666 -334.91322 0 15200 -334.91438 -334.91438 -3.7290437 5.2835519 -0.22049919 -16.250184 -334.91438 0 15300 -334.91445 -334.91445 -0.79214214 -0.52560993 -1.080838 -0.76997849 -334.91445 0 15400 -334.91445 -334.91445 -0.64927641 -0.41151498 -0.73858697 -0.79772728 -334.91445 0 15500 -334.91445 -334.91445 -0.19193868 -0.14425274 -0.15249523 -0.27906805 -334.91445 0 15600 -334.91445 -334.91445 -0.0060147173 -0.00716485 -0.00036700457 -0.010512297 -334.91445 0 15700 -334.91445 -334.91445 -0.001493485 -0.0007218307 -0.0018721035 -0.0018865207 -334.91445 0 15800 -334.91445 -334.91445 -2.8641808e-05 -3.2428029e-05 2.064869e-05 -7.4146087e-05 -334.91445 0 15823 -334.91445 -334.91445 2.9960586e-05 -1.5661573e-06 4.2076591e-05 4.9371324e-05 -334.91445 0 Loop time of 19.3029 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 = -334.913223177 -334.914447313 -334.914447313 Force two-norm initial, final = 0.67333 7.84092e-08 Force max component initial, final = 0.448335 5.891e-08 Final line search alpha, max atom move = 1 5.891e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.465 | 17.465 | 17.465 | 0.0 | 90.48 Neigh | 0.46167 | 0.46167 | 0.46167 | 0.0 | 2.39 Comm | 0.30392 | 0.30392 | 0.30392 | 0.0 | 1.57 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0014732 | 0.0014732 | 0.0014732 | 0.0 | 0.01 Other | | 1.07 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46201 ave 46201 max 46201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46201 Ave neighs/atom = 398.284 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 : 15823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15823 -334.82318 -334.82318 116.81126 102.92072 -321.28303 568.79609 -334.82318 0 15900 -334.82565 -334.82565 -0.038218619 -13.89085 18.265051 -4.4888572 -334.82565 0 16000 -334.82569 -334.82569 3.3811086 4.7784466 2.143656 3.221223 -334.82569 0 16100 -334.82569 -334.82569 -0.27899048 -0.24570875 -0.20900223 -0.38226046 -334.82569 0 16200 -334.82569 -334.82569 -0.12316147 -0.49205833 -0.22884264 0.35141655 -334.82569 0 16300 -334.82569 -334.82569 -0.05024715 -0.13844923 -0.026511136 0.014218919 -334.82569 0 16400 -334.82569 -334.82569 -0.0069807788 -0.023693279 -0.0392518 0.042002742 -334.82569 0 16433 -334.82569 -334.82569 -0.051391537 -0.040845738 -0.063081037 -0.050247835 -334.82569 0 Loop time of 17.5244 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 = -334.823180475 -334.825694561 -334.825694561 Force two-norm initial, final = 0.814835 0.000110405 Force max component initial, final = 0.678855 7.53184e-05 Final line search alpha, max atom move = 1 7.53184e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.814 | 15.814 | 15.814 | 0.0 | 90.24 Neigh | 0.64385 | 0.64385 | 0.64385 | 0.0 | 3.67 Comm | 0.30763 | 0.30763 | 0.30763 | 0.0 | 1.76 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.01 Other | | 0.7569 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46187 ave 46187 max 46187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46187 Ave neighs/atom = 398.164 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 : 16433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16433 -334.70859 -334.70859 143.93115 -18.018277 -268.1582 717.96993 -334.70859 0 16500 -334.71243 -334.71243 -42.402276 -38.358707 -86.943459 -1.9046633 -334.71243 0 16600 -334.71255 -334.71255 1.0449427 1.4461213 0.3974876 1.2912192 -334.71255 0 16700 -334.71255 -334.71255 1.2693835 -0.22101262 1.1477391 2.8814242 -334.71255 0 16800 -334.71255 -334.71255 0.76697939 0.40566982 1.2087552 0.6865132 -334.71255 0 16900 -334.71255 -334.71255 0.13314531 0.2309613 0.15422661 0.01424801 -334.71255 0 17000 -334.71255 -334.71255 0.048660664 0.039007462 -0.053170766 0.1601453 -334.71255 0 17090 -334.71255 -334.71255 -0.0119968 -0.0258114 -0.011139868 0.00096086792 -334.71255 0 Loop time of 19.2445 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 = -334.708588677 -334.712548998 -334.712548998 Force two-norm initial, final = 0.951375 4.14048e-05 Force max component initial, final = 0.857028 3.08191e-05 Final line search alpha, max atom move = 1 3.08191e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.053 | 17.053 | 17.053 | 0.0 | 88.61 Neigh | 0.77389 | 0.77389 | 0.77389 | 0.0 | 4.02 Comm | 0.33772 | 0.33772 | 0.33772 | 0.0 | 1.75 Output | 0.020619 | 0.020619 | 0.020619 | 0.0 | 0.11 Modify | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.01 Other | | 1.058 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46179 ave 46179 max 46179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46179 Ave neighs/atom = 398.095 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 : 17090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17090 -334.57598 -334.57598 172.29817 -109.56582 -237.35938 863.81973 -334.57598 0 17100 -334.58007 -334.58007 54.296685 27.489352 74.839764 60.560937 -334.58007 0 17200 -334.58132 -334.58132 -8.034657 -3.6882228 1.3143453 -21.730093 -334.58132 0 17300 -334.58135 -334.58135 -0.61918521 -0.66240841 0.23268903 -1.4278362 -334.58135 0 17400 -334.58136 -334.58136 0.2644446 -0.93990499 1.9159218 -0.18268302 -334.58136 0 17500 -334.58136 -334.58136 0.11033359 0.26171353 0.17602984 -0.1067426 -334.58136 0 17572 -334.58136 -334.58136 0.0074556138 0.0093580366 0.0071311605 0.0058776441 -334.58136 0 Loop time of 14.2827 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.575979596 -334.581356117 -334.581356117 Force two-norm initial, final = 1.11997 2.02498e-05 Force max component initial, final = 1.03134 1.11773e-05 Final line search alpha, max atom move = 1 1.11773e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.688 | 12.688 | 12.688 | 0.0 | 88.83 Neigh | 0.52373 | 0.52373 | 0.52373 | 0.0 | 3.67 Comm | 0.4099 | 0.4099 | 0.4099 | 0.0 | 2.87 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.017334 | 0.017334 | 0.017334 | 0.0 | 0.12 Other | | 0.6436 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46331 ave 46331 max 46331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46331 Ave neighs/atom = 399.405 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 : 17572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17572 -334.433 -334.433 167.71877 -221.46404 -211.8126 936.43296 -334.433 0 17600 -334.43874 -334.43874 -7.8423199 -6.6697825 -4.1659874 -12.69119 -334.43874 0 17700 -334.43924 -334.43924 3.8609746 3.9998607 2.9959037 4.5871594 -334.43924 0 17800 -334.43925 -334.43925 -0.33792409 0.16926996 -0.28686503 -0.89617721 -334.43925 0 17900 -334.43925 -334.43925 0.0049388741 0.003381426 -0.039847983 0.05128318 -334.43925 0 17988 -334.43925 -334.43925 -0.00038290441 -0.0005359455 -0.00037450863 -0.00023825912 -334.43925 0 Loop time of 12.4917 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.433001145 -334.439247502 -334.439247502 Force two-norm initial, final = 1.22273 1.2517e-06 Force max component initial, final = 1.11831 6.40355e-07 Final line search alpha, max atom move = 1 6.40355e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.666 | 10.666 | 10.666 | 0.0 | 85.38 Neigh | 0.7662 | 0.7662 | 0.7662 | 0.0 | 6.13 Comm | 0.28671 | 0.28671 | 0.28671 | 0.0 | 2.30 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.01 Other | | 0.772 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46304 ave 46304 max 46304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46304 Ave neighs/atom = 399.172 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 : 17988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17988 -334.28706 -334.28706 187.77051 -256.39328 -161.5127 981.21752 -334.28706 0 18000 -334.29223 -334.29223 6.6152392 -71.027473 207.94537 -117.07217 -334.29223 0 18100 -334.29362 -334.29362 -2.2143222 1.587558 -4.466058 -3.7644667 -334.29362 0 18200 -334.29363 -334.29363 -0.86955784 -3.3847746 -0.23764593 1.013747 -334.29363 0 18300 -334.29363 -334.29363 -1.0760063 0.042428853 -1.077181 -2.1932668 -334.29363 0 18400 -334.29363 -334.29363 -0.057274047 0.016956948 -0.093538046 -0.095241044 -334.29363 0 18451 -334.29363 -334.29363 -0.016883141 -0.019906915 -0.019574229 -0.01116828 -334.29363 0 Loop time of 13.7423 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.287055562 -334.293627407 -334.293627407 Force two-norm initial, final = 1.27414 5.27565e-05 Force max component initial, final = 1.17211 2.37925e-05 Final line search alpha, max atom move = 1 2.37925e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.022 | 12.022 | 12.022 | 0.0 | 87.48 Neigh | 0.74588 | 0.74588 | 0.74588 | 0.0 | 5.43 Comm | 0.26148 | 0.26148 | 0.26148 | 0.0 | 1.90 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.01 Other | | 0.7121 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46268 ave 46268 max 46268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46268 Ave neighs/atom = 398.862 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 : 18451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18451 -334.14468 -334.14468 202.4308 -283.99498 -122.30267 1013.59 -334.14468 0 18500 -334.15109 -334.15109 -14.750908 -16.243639 0.48609314 -28.495178 -334.15109 0 18600 -334.15127 -334.15127 1.3499203 -4.4688177 2.8104716 5.708107 -334.15127 0 18700 -334.15127 -334.15127 0.015199173 1.7166311 -0.9893358 -0.6816978 -334.15127 0 18800 -334.15127 -334.15127 0.10509812 0.33485292 0.16769809 -0.18725666 -334.15127 0 18900 -334.15127 -334.15127 -0.00077541596 0.0015795114 0.00064619852 -0.0045519578 -334.15127 0 18908 -334.15127 -334.15127 -0.0042795031 -0.0080018894 0.008099751 -0.012936371 -334.15127 0 Loop time of 13.6269 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.144676299 -334.151272794 -334.151272794 Force two-norm initial, final = 1.31109 2.37986e-05 Force max component initial, final = 1.21113 1.54543e-05 Final line search alpha, max atom move = 1 1.54543e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.347 | 12.347 | 12.347 | 0.0 | 90.61 Neigh | 0.51334 | 0.51334 | 0.51334 | 0.0 | 3.77 Comm | 0.28197 | 0.28197 | 0.28197 | 0.0 | 2.07 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.00 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.01 Other | | 0.4834 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46218 ave 46218 max 46218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46218 Ave neighs/atom = 398.431 Neighbor list builds = 82 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 : 18908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18908 -334.01196 -334.01196 184.58834 -293.12809 -102.56945 949.46255 -334.01196 0 19000 -334.01767 -334.01767 -1.8272408 -19.380655 -15.506465 29.405398 -334.01767 0 19100 -334.01773 -334.01773 1.9749061 1.5115318 1.6463359 2.7668505 -334.01773 0 19200 -334.01773 -334.01773 0.44570242 0.60865271 0.73067647 -0.0022219232 -334.01773 0 19300 -334.01773 -334.01773 0.039243609 -0.036927999 0.042177532 0.1124813 -334.01773 0 19400 -334.01773 -334.01773 0.0053206972 -0.0023883771 0.0062624757 0.012087993 -334.01773 0 19500 -334.01773 -334.01773 5.3340533e-05 0.00018637308 2.9138334e-05 -5.5489812e-05 -334.01773 0 19600 -334.01773 -334.01773 3.5511396e-05 1.8146405e-05 2.6341425e-05 6.2046358e-05 -334.01773 0 19618 -334.01773 -334.01773 -3.100926e-08 5.2104552e-07 -1.157648e-06 5.4357474e-07 -334.01773 0 Loop time of 21.0138 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 = -334.011960305 -334.017730297 -334.017730297 Force two-norm initial, final = 1.23633 5.87379e-09 Force max component initial, final = 1.1349 1.50361e-09 Final line search alpha, max atom move = 1 1.50361e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.632 | 18.632 | 18.632 | 0.0 | 88.67 Neigh | 0.82998 | 0.82998 | 0.82998 | 0.0 | 3.95 Comm | 0.39977 | 0.39977 | 0.39977 | 0.0 | 1.90 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.017792 | 0.017792 | 0.017792 | 0.0 | 0.08 Other | | 1.134 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46200 ave 46200 max 46200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46200 Ave neighs/atom = 398.276 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19618 -333.89244 -333.89244 178.077 -277.05985 -73.003585 884.29444 -333.89244 0 19700 -333.89712 -333.89712 18.302669 -0.63066997 19.030999 36.507677 -333.89712 0 19800 -333.89716 -333.89716 0.43526979 0.089702356 -0.47215089 1.6882579 -333.89716 0 19900 -333.89716 -333.89716 0.84742409 2.2165558 1.1655268 -0.83981031 -333.89716 0 20000 -333.89716 -333.89716 0.111513 -0.24576143 0.86033335 -0.28003292 -333.89716 0 20083 -333.89716 -333.89716 -0.015484321 -0.01325403 0.0036612014 -0.036860133 -333.89716 0 Loop time of 13.7382 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 = -333.892440941 -333.89716054 -333.89716054 Force two-norm initial, final = 1.14895 4.73484e-05 Force max component initial, final = 1.05735 4.40669e-05 Final line search alpha, max atom move = 1 4.40669e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.265 | 12.265 | 12.265 | 0.0 | 89.27 Neigh | 0.522 | 0.522 | 0.522 | 0.0 | 3.80 Comm | 0.274 | 0.274 | 0.274 | 0.0 | 1.99 Output | 0.020602 | 0.020602 | 0.020602 | 0.0 | 0.15 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.01 Other | | 0.6558 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46156 ave 46156 max 46156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46156 Ave neighs/atom = 397.897 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 : 20083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20083 -333.78876 -333.78876 142.23209 -269.65754 -59.73987 756.09367 -333.78876 0 20100 -333.7917 -333.7917 -73.646447 15.467561 -9.0807733 -227.32613 -333.7917 0 20200 -333.79225 -333.79225 -0.79479364 -1.7081985 -0.5225486 -0.15363385 -333.79225 0 20300 -333.79225 -333.79225 -0.077357139 0.19765793 0.10157793 -0.53130727 -333.79225 0 20400 -333.79225 -333.79225 0.18327275 -0.054970268 -0.25275987 0.85754838 -333.79225 0 20500 -333.79225 -333.79225 0.032061289 0.011659962 0.022333843 0.062190062 -333.79225 0 20600 -333.79225 -333.79225 6.0455856e-06 -9.0772516e-05 6.4612445e-05 4.4296827e-05 -333.79225 0 20700 -333.79225 -333.79225 -8.4401291e-09 -1.4421144e-08 -1.5114511e-08 4.2152672e-09 -333.79225 0 20755 -333.79225 -333.79225 1.2822011e-08 5.6039963e-08 5.2643379e-08 -7.0217309e-08 -333.79225 0 Loop time of 19.5594 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 = -333.788762254 -333.792253927 -333.792253927 Force two-norm initial, final = 0.99522 1.25675e-10 Force max component initial, final = 0.904326 8.39728e-11 Final line search alpha, max atom move = 1 8.39728e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.59 | 17.59 | 17.59 | 0.0 | 89.93 Neigh | 0.6214 | 0.6214 | 0.6214 | 0.0 | 3.18 Comm | 0.37676 | 0.37676 | 0.37676 | 0.0 | 1.93 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0014434 | 0.0014434 | 0.0014434 | 0.0 | 0.01 Other | | 0.9695 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46157 ave 46157 max 46157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46157 Ave neighs/atom = 397.905 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 : 20755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20755 -333.70303 -333.70303 125.11072 -222.6445 -36.951357 634.92802 -333.70303 0 20800 -333.70531 -333.70531 -7.5228479 16.917398 -27.219832 -12.266109 -333.70531 0 20900 -333.70544 -333.70544 -0.34361953 -0.31388639 -0.94160414 0.22463194 -333.70544 0 21000 -333.70545 -333.70545 -0.91721987 -1.3277064 -1.3028516 -0.12110159 -333.70545 0 21100 -333.70545 -333.70545 -0.29334844 -0.29035667 0.25226444 -0.84195308 -333.70545 0 21200 -333.70545 -333.70545 1.1211081e-05 0.013735117 -0.082333136 0.068631652 -333.70545 0 21300 -333.70545 -333.70545 -0.011118588 0.014310408 0.004969949 -0.052636123 -333.70545 0 21343 -333.70545 -333.70545 0.0081073863 0.046641228 0.015550969 -0.037870038 -333.70545 0 Loop time of 17.2502 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 = -333.703031185 -333.705446094 -333.705446094 Force two-norm initial, final = 0.83277 8.3224e-05 Force max component initial, final = 0.759594 5.58196e-05 Final line search alpha, max atom move = 1 5.58196e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.404 | 15.404 | 15.404 | 0.0 | 89.30 Neigh | 0.61864 | 0.61864 | 0.61864 | 0.0 | 3.59 Comm | 0.33316 | 0.33316 | 0.33316 | 0.0 | 1.93 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.01 Other | | 0.8925 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46156 ave 46156 max 46156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46156 Ave neighs/atom = 397.897 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 : 21343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21343 -333.6369 -333.6369 96.955556 -178.26465 -24.16011 493.29143 -333.6369 0 21400 -333.63833 -333.63833 -1.0779997 0.92334907 -1.6108846 -2.5464634 -333.63833 0 21500 -333.63836 -333.63836 1.4398869 2.2183047 2.4668727 -0.3655168 -333.63836 0 21600 -333.63836 -333.63836 0.0099845411 0.61039438 -0.25566256 -0.3247782 -333.63836 0 21700 -333.63836 -333.63836 0.35495965 1.0231952 0.36925664 -0.32757292 -333.63836 0 21800 -333.63836 -333.63836 -0.020677907 0.033103495 -0.0042025141 -0.090934701 -333.63836 0 21900 -333.63836 -333.63836 -0.0001040501 0.00016948962 -0.0008582047 0.0003765648 -333.63836 0 22000 -333.63836 -333.63836 2.5101536e-06 -0.00041976562 0.00028358651 0.00014370957 -333.63836 0 22100 -333.63836 -333.63836 2.0755513e-06 -2.7122023e-06 6.6303716e-06 2.3084845e-06 -333.63836 0 22197 -333.63836 -333.63836 -8.4743617e-09 9.1597751e-10 -2.3342588e-08 -2.9964745e-09 -333.63836 0 Loop time of 24.196 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 = -333.636904746 -333.638363658 -333.638363658 Force two-norm initial, final = 0.648669 3.18304e-11 Force max component initial, final = 0.590278 2.79355e-11 Final line search alpha, max atom move = 1 2.79355e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.353 | 22.353 | 22.353 | 0.0 | 92.38 Neigh | 0.3272 | 0.3272 | 0.3272 | 0.0 | 1.35 Comm | 0.48927 | 0.48927 | 0.48927 | 0.0 | 2.02 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0018337 | 0.0018337 | 0.0018337 | 0.0 | 0.01 Other | | 1.024 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46140 ave 46140 max 46140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46140 Ave neighs/atom = 397.759 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 : 22197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22197 -333.59147 -333.59147 65.213882 -136.16109 -13.594407 345.39714 -333.59147 0 22200 -333.59167 -333.59167 -58.639338 86.404236 -374.85876 112.53651 -333.59167 0 22300 -333.59217 -333.59217 0.17409723 -3.1521718 2.8756134 0.79885003 -333.59217 0 22400 -333.59217 -333.59217 -0.9874547 -2.7683869 -0.52292846 0.3289513 -333.59217 0 22500 -333.59217 -333.59217 -0.039009626 0.028855775 -0.014104088 -0.13178056 -333.59217 0 22600 -333.59217 -333.59217 0.090922136 0.10006912 0.056694468 0.11600282 -333.59217 0 22700 -333.59217 -333.59217 4.2798379e-05 4.6547777e-05 7.1773163e-05 1.0074197e-05 -333.59217 0 22782 -333.59217 -333.59217 1.2441998e-06 7.4950877e-06 -5.7955277e-06 2.0330394e-06 -333.59217 0 Loop time of 16.6241 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 = -333.591472785 -333.592170384 -333.592170384 Force two-norm initial, final = 0.458365 1.42077e-08 Force max component initial, final = 0.41338 8.97215e-09 Final line search alpha, max atom move = 1 8.97215e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.24 | 15.24 | 15.24 | 0.0 | 91.67 Neigh | 0.35992 | 0.35992 | 0.35992 | 0.0 | 2.17 Comm | 0.31122 | 0.31122 | 0.31122 | 0.0 | 1.87 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.01 Other | | 0.7118 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46108 ave 46108 max 46108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46108 Ave neighs/atom = 397.483 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 : 22782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22782 -333.56718 -333.56718 39.862645 -74.85068 -0.45068625 194.8893 -333.56718 0 22800 -333.56737 -333.56737 1.6631566 -1.2911516 2.4993998 3.7812216 -333.56737 0 22900 -333.5674 -333.5674 0.5113403 -0.95219347 4.4874631 -2.0012487 -333.5674 0 23000 -333.5674 -333.5674 0.22660554 0.14493849 -0.28537216 0.82025028 -333.5674 0 23100 -333.5674 -333.5674 0.24439577 0.28386344 0.031458026 0.41786584 -333.5674 0 23200 -333.5674 -333.5674 -0.012050196 0.036113691 -0.059716204 -0.012548074 -333.5674 0 23300 -333.5674 -333.5674 -0.0033262769 -0.0021389235 -0.0070462784 -0.00079362877 -333.5674 0 23400 -333.5674 -333.5674 -1.116763e-06 -1.9345631e-05 1.7074071e-05 -1.0787287e-06 -333.5674 0 23500 -333.5674 -333.5674 -4.0129288e-08 -2.3906151e-07 1.2641448e-07 -7.7408337e-09 -333.5674 0 23600 -333.5674 -333.5674 1.8599731e-09 5.0968408e-09 -1.987364e-08 2.0356719e-08 -333.5674 0 23651 -333.5674 -333.5674 4.4607166e-08 3.3323958e-08 6.5041804e-08 3.5455736e-08 -333.5674 0 Loop time of 24.4693 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 = -333.567183222 -333.567404305 -333.567404305 Force two-norm initial, final = 0.257242 9.75277e-11 Force max component initial, final = 0.233276 7.78564e-11 Final line search alpha, max atom move = 1 7.78564e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.65 | 22.65 | 22.65 | 0.0 | 92.57 Neigh | 0.13599 | 0.13599 | 0.13599 | 0.0 | 0.56 Comm | 0.49095 | 0.49095 | 0.49095 | 0.0 | 2.01 Output | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.00 Modify | 0.022288 | 0.022288 | 0.022288 | 0.0 | 0.09 Other | | 1.169 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 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 : 23651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23651 -333.56436 -333.56436 -1.17836 -14.827375 -2.174106 13.466401 -333.56436 0 23700 -333.56437 -333.56437 0.97790787 2.0713943 -0.50979466 1.3721239 -333.56437 0 23800 -333.56437 -333.56437 0.25217894 -1.1535367 1.334319 0.57575445 -333.56437 0 23900 -333.56437 -333.56437 0.21962858 0.25820977 0.44814636 -0.047470391 -333.56437 0 24000 -333.56437 -333.56437 0.15602961 0.046620019 0.35698036 0.064488435 -333.56437 0 24100 -333.56437 -333.56437 -0.004300928 -0.0057553741 0.027739802 -0.034887212 -333.56437 0 24196 -333.56437 -333.56437 0.00062671131 0.00053023126 0.00056066499 0.00078923769 -333.56437 0 Loop time of 15.39 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 = -333.564358104 -333.564373859 -333.564373859 Force two-norm initial, final = 0.0290944 1.79509e-06 Force max component initial, final = 0.0177491 9.44753e-07 Final line search alpha, max atom move = 1 9.44753e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.423 | 14.423 | 14.423 | 0.0 | 93.72 Neigh | 0.01204 | 0.01204 | 0.01204 | 0.0 | 0.08 Comm | 0.25334 | 0.25334 | 0.25334 | 0.0 | 1.65 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.01 Other | | 0.7 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46133 ave 46133 max 46133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46133 Ave neighs/atom = 397.698 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 : 24196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24196 -333.58296 -333.58296 -24.686688 53.734158 6.7251341 -134.51936 -333.58296 0 24200 -333.58304 -333.58304 66.2857 83.469956 67.64885 47.738294 -333.58304 0 24300 -333.58308 -333.58308 1.8319089 3.6471966 1.4565756 0.39195455 -333.58308 0 24400 -333.58308 -333.58308 0.93848839 2.4431783 -0.27162227 0.64390915 -333.58308 0 24500 -333.58308 -333.58308 0.082266187 0.18233667 -0.09416427 0.15862616 -333.58308 0 24600 -333.58308 -333.58308 -0.0010092669 -0.0024726583 0.017705952 -0.018261094 -333.58308 0 24697 -333.58308 -333.58308 5.724765e-05 0.00015602324 0.00010983094 -9.411123e-05 -333.58308 0 Loop time of 14.3504 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.582962649 -333.583083331 -333.583083331 Force two-norm initial, final = 0.179546 2.67278e-07 Force max component initial, final = 0.161027 1.86753e-07 Final line search alpha, max atom move = 1 1.86753e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.082 | 13.082 | 13.082 | 0.0 | 91.16 Neigh | 0.28982 | 0.28982 | 0.28982 | 0.0 | 2.02 Comm | 0.4358 | 0.4358 | 0.4358 | 0.0 | 3.04 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.021514 | 0.021514 | 0.021514 | 0.0 | 0.15 Other | | 0.5213 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46110 ave 46110 max 46110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46110 Ave neighs/atom = 397.5 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 : 24697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24697 -333.62275 -333.62275 -57.657068 106.16479 16.034332 -295.17033 -333.62275 0 24700 -333.62291 -333.62291 -25.423301 -265.85159 201.35845 -11.776763 -333.62291 0 24800 -333.62327 -333.62327 3.0538382 0.28051991 5.002259 3.8787357 -333.62327 0 24900 -333.62327 -333.62327 0.88281301 -0.70999451 0.57589635 2.7825372 -333.62327 0 25000 -333.62327 -333.62327 0.33197829 0.36949864 -0.080846269 0.7072825 -333.62327 0 25100 -333.62327 -333.62327 0.019298974 -0.037639935 0.091455882 0.0040809749 -333.62327 0 25200 -333.62327 -333.62327 0.0047184243 0.00044308339 0.01588821 -0.0021760209 -333.62327 0 25210 -333.62327 -333.62327 0.003612236 0.010504948 -0.0084730534 0.0088048129 -333.62327 0 Loop time of 14.9553 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 = -333.622751722 -333.623274772 -333.623274772 Force two-norm initial, final = 0.387659 2.06938e-05 Force max component initial, final = 0.353318 1.25722e-05 Final line search alpha, max atom move = 1 1.25722e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.375 | 13.375 | 13.375 | 0.0 | 89.43 Neigh | 0.58189 | 0.58189 | 0.58189 | 0.0 | 3.89 Comm | 0.20292 | 0.20292 | 0.20292 | 0.0 | 1.36 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.01 Other | | 0.7939 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46103 ave 46103 max 46103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46103 Ave neighs/atom = 397.44 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 : 25210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25210 -333.68342 -333.68342 -79.681191 157.32395 35.262769 -431.63029 -333.68342 0 25300 -333.68457 -333.68457 -1.3653657 -1.4343537 0.63949015 -3.3012337 -333.68457 0 25400 -333.68459 -333.68459 -0.36507527 -0.029176059 -1.0608632 -0.0051865828 -333.68459 0 25500 -333.68459 -333.68459 -0.41152547 -0.15545109 -0.65847777 -0.42064756 -333.68459 0 25600 -333.68459 -333.68459 0.12866256 0.20226646 0.13998188 0.043739356 -333.68459 0 25641 -333.68459 -333.68459 0.0095420816 0.011104006 0.0078987431 0.0096234959 -333.68459 0 Loop time of 12.6796 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 = -333.683420455 -333.684585387 -333.684585387 Force two-norm initial, final = 0.569291 2.54326e-05 Force max component initial, final = 0.516605 1.32867e-05 Final line search alpha, max atom move = 1 1.32867e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.438 | 11.438 | 11.438 | 0.0 | 90.21 Neigh | 0.43594 | 0.43594 | 0.43594 | 0.0 | 3.44 Comm | 0.15232 | 0.15232 | 0.15232 | 0.0 | 1.20 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.01 Other | | 0.652 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46080 ave 46080 max 46080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46080 Ave neighs/atom = 397.241 Neighbor list builds = 69 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25641 -333.76408 -333.76408 -113.71056 194.65118 35.558592 -571.34144 -333.76408 0 25700 -333.76602 -333.76602 -4.2428268 11.354491 -11.399671 -12.683301 -333.76602 0 25800 -333.76613 -333.76613 -1.6308639 -1.0529517 -2.2446297 -1.5950101 -333.76613 0 25900 -333.76613 -333.76613 1.2725672 1.5698026 -0.031290369 2.2791894 -333.76613 0 26000 -333.76613 -333.76613 0.037427085 -0.013390976 0.12001655 0.0056556824 -333.76613 0 26100 -333.76613 -333.76613 -0.0026266881 -0.005379071 0.00010789902 -0.0026088923 -333.76613 0 26154 -333.76613 -333.76613 0.00060347941 0.00069850985 0.0015425226 -0.00043059418 -333.76613 0 Loop time of 15.1543 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.76407695 -333.766130348 -333.766130348 Force two-norm initial, final = 0.747126 4.78051e-06 Force max component initial, final = 0.683717 1.84563e-06 Final line search alpha, max atom move = 1 1.84563e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.571 | 13.571 | 13.571 | 0.0 | 89.55 Neigh | 0.7238 | 0.7238 | 0.7238 | 0.0 | 4.78 Comm | 0.29121 | 0.29121 | 0.29121 | 0.0 | 1.92 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.01 Other | | 0.5666 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46079 ave 46079 max 46079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46079 Ave neighs/atom = 397.233 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 : 26154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26154 -333.86335 -333.86335 -112.59547 262.86643 62.568209 -663.22104 -333.86335 0 26200 -333.8661 -333.8661 43.522331 5.5441192 43.947865 81.07501 -333.8661 0 26300 -333.86632 -333.86632 3.5744649 26.995393 1.2619215 -17.533919 -333.86632 0 26400 -333.86635 -333.86635 2.0551723 4.6893151 4.3082013 -2.8319995 -333.86635 0 26500 -333.86635 -333.86635 -0.35060537 1.3426187 -2.0999826 -0.29445223 -333.86635 0 26600 -333.86635 -333.86635 0.093954045 -0.0037010969 0.12499311 0.16057013 -333.86635 0 26700 -333.86635 -333.86635 0.057195174 -0.24330945 0.21539457 0.19950041 -333.86635 0 26800 -333.86635 -333.86635 0.0088068491 0.016145838 0.015794865 -0.0055201555 -333.86635 0 26841 -333.86635 -333.86635 -0.0071685749 0.0062834192 -0.034386252 0.0065971081 -333.86635 0 Loop time of 20.5619 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 = -333.863348062 -333.86635174 -333.86635174 Force two-norm initial, final = 0.885863 5.44768e-05 Force max component initial, final = 0.793503 4.11337e-05 Final line search alpha, max atom move = 1 4.11337e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.003 | 18.003 | 18.003 | 0.0 | 87.56 Neigh | 1.169 | 1.169 | 1.169 | 0.0 | 5.69 Comm | 0.51924 | 0.51924 | 0.51924 | 0.0 | 2.53 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0015025 | 0.0015025 | 0.0015025 | 0.0 | 0.01 Other | | 0.8684 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46054 ave 46054 max 46054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46054 Ave neighs/atom = 397.017 Neighbor list builds = 140 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 : 26841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26841 -333.97921 -333.97921 -147.97624 276.88263 65.854285 -786.66562 -333.97921 0 26900 -333.98305 -333.98305 -19.20962 -19.439524 -93.726622 55.537288 -333.98305 0 27000 -333.9833 -333.9833 -12.451904 9.4484844 -23.002069 -23.802129 -333.9833 0 27100 -333.98332 -333.98332 -0.53795502 1.7515332 -3.1742942 -0.19110403 -333.98332 0 27200 -333.98332 -333.98332 1.1979909 0.27318696 2.3557191 0.96506671 -333.98332 0 27300 -333.98332 -333.98332 -0.12927386 0.045538553 -0.2244765 -0.20888362 -333.98332 0 27400 -333.98332 -333.98332 -0.011160822 -0.0051852468 -0.022827758 -0.0054694596 -333.98332 0 27500 -333.98332 -333.98332 -0.00013896251 -0.00014187938 0.00011731507 -0.00039232322 -333.98332 0 27600 -333.98332 -333.98332 -2.2512785e-06 0.00022400189 0.00012077924 -0.00035153497 -333.98332 0 27700 -333.98332 -333.98332 1.2969263e-08 1.6152035e-08 1.0976321e-08 1.1779434e-08 -333.98332 0 27739 -333.98332 -333.98332 -3.3142991e-09 -1.3508966e-08 7.4517831e-10 2.8208901e-09 -333.98332 0 Loop time of 26.1682 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 = -333.979211102 -333.983318292 -333.983318292 Force two-norm initial, final = 1.03409 2.85206e-11 Force max component initial, final = 0.94098 1.61511e-11 Final line search alpha, max atom move = 1 1.61511e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.004 | 23.004 | 23.004 | 0.0 | 87.91 Neigh | 1.3268 | 1.3268 | 1.3268 | 0.0 | 5.07 Comm | 0.61147 | 0.61147 | 0.61147 | 0.0 | 2.34 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0019007 | 0.0019007 | 0.0019007 | 0.0 | 0.01 Other | | 1.224 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 Neighbor list builds = 140 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 : 27739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27739 -334.10879 -334.10879 -166.67529 282.34426 87.026339 -869.39646 -334.10879 0 27800 -334.11376 -334.11376 74.864385 -19.661585 195.31666 48.938081 -334.11376 0 27900 -334.11399 -334.11399 0.94701352 -0.89301173 -0.10189828 3.8359506 -334.11399 0 28000 -334.11399 -334.11399 1.990832 1.3981903 2.0937996 2.4805061 -334.11399 0 28100 -334.11399 -334.11399 0.51997527 0.50768777 0.68676838 0.36546968 -334.11399 0 28200 -334.11399 -334.11399 0.46273722 0.31438053 0.35163948 0.72219166 -334.11399 0 28300 -334.11399 -334.11399 0.039603497 0.059386808 0.10939945 -0.049975768 -334.11399 0 28400 -334.11399 -334.11399 0.029447924 0.040864036 -0.015128286 0.062608021 -334.11399 0 28500 -334.11399 -334.11399 5.4516323e-05 0.0034327172 -0.002459953 -0.00080921517 -334.11399 0 28501 -334.11399 -334.11399 -4.5080898e-06 -0.00033773594 -5.1173615e-05 0.00037538529 -334.11399 0 Loop time of 22.0331 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 = -334.108793769 -334.113989458 -334.113989458 Force two-norm initial, final = 1.1355 1.52954e-06 Force max component initial, final = 1.03966 4.48983e-07 Final line search alpha, max atom move = 1 4.48983e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.661 | 19.661 | 19.661 | 0.0 | 89.23 Neigh | 0.97649 | 0.97649 | 0.97649 | 0.0 | 4.43 Comm | 0.3881 | 0.3881 | 0.3881 | 0.0 | 1.76 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.022002 | 0.022002 | 0.022002 | 0.0 | 0.10 Other | | 0.9857 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46082 ave 46082 max 46082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46082 Ave neighs/atom = 397.259 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28501 -334.2489 -334.2489 -164.19818 291.85319 114.2056 -898.65334 -334.2489 0 28600 -334.25459 -334.25459 -2.5812319 23.85697 -26.381463 -5.219202 -334.25459 0 28700 -334.25471 -334.25471 -0.086989174 -1.4981907 0.76473513 0.47248809 -334.25471 0 28800 -334.25471 -334.25471 -1.1604486 -1.8118662 -2.6897391 1.0202596 -334.25471 0 28900 -334.25471 -334.25471 0.020524702 -0.044220818 -0.084707158 0.19050208 -334.25471 0 29000 -334.25471 -334.25471 -0.056851117 0.05426116 0.013258727 -0.23807324 -334.25471 0 29077 -334.25471 -334.25471 0.024795385 0.027363629 0.017043633 0.029978892 -334.25471 0 Loop time of 17.0356 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 = -334.248896297 -334.254708934 -334.254708934 Force two-norm initial, final = 1.17852 5.98889e-05 Force max component initial, final = 1.0743 3.58464e-05 Final line search alpha, max atom move = 1 3.58464e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.976 | 14.976 | 14.976 | 0.0 | 87.91 Neigh | 1.0091 | 1.0091 | 1.0091 | 0.0 | 5.92 Comm | 0.35403 | 0.35403 | 0.35403 | 0.0 | 2.08 Output | 0.020655 | 0.020655 | 0.020655 | 0.0 | 0.12 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.01 Other | | 0.6747 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46146 ave 46146 max 46146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46146 Ave neighs/atom = 397.81 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 : 29077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29077 -334.39399 -334.39399 -199.38319 228.65915 124.96394 -951.77265 -334.39399 0 29100 -334.39944 -334.39944 34.846919 38.191207 -18.739265 85.088814 -334.39944 0 29200 -334.40031 -334.40031 -4.8408933 -2.7850548 -1.1963413 -10.541284 -334.40031 0 29300 -334.40034 -334.40034 -0.17455712 -0.86903518 0.26513221 0.080231613 -334.40034 0 29400 -334.40034 -334.40034 0.21706024 1.3597845 0.67878067 -1.3873845 -334.40034 0 29500 -334.40034 -334.40034 -0.073445699 -0.10208081 -0.027386144 -0.090870145 -334.40034 0 29600 -334.40034 -334.40034 -0.00027237387 -0.00052715789 -2.642758e-05 -0.00026353615 -334.40034 0 29609 -334.40034 -334.40034 4.7346022e-05 6.8945743e-05 4.750441e-05 2.5587914e-05 -334.40034 0 Loop time of 16.0226 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 = -334.393986648 -334.40033666 -334.40033666 Force two-norm initial, final = 1.22109 1.41593e-07 Force max component initial, final = 1.13746 8.23498e-08 Final line search alpha, max atom move = 1 8.23498e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.679 | 13.679 | 13.679 | 0.0 | 85.37 Neigh | 0.96263 | 0.96263 | 0.96263 | 0.0 | 6.01 Comm | 0.33249 | 0.33249 | 0.33249 | 0.0 | 2.08 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.01 Other | | 1.047 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46215 ave 46215 max 46215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46215 Ave neighs/atom = 398.405 Neighbor list builds = 112 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 : 29609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29609 -334.53827 -334.53827 -178.97585 204.00185 167.83696 -908.76635 -334.53827 0 29700 -334.54433 -334.54433 -45.671738 -40.906975 10.615861 -106.7241 -334.54433 0 29800 -334.54439 -334.54439 0.20737476 -0.12449221 0.65973574 0.086880754 -334.54439 0 29900 -334.5444 -334.5444 0.12160282 0.56753022 -0.16963965 -0.033082115 -334.5444 0 30000 -334.5444 -334.5444 -0.029378147 0.081610981 -0.13438071 -0.035364709 -334.5444 0 30100 -334.5444 -334.5444 -5.7146099e-05 0.0032333614 -0.007721882 0.0043170822 -334.5444 0 30200 -334.5444 -334.5444 -2.5719562e-05 -7.1992668e-05 -6.3693008e-05 5.852699e-05 -334.5444 0 30226 -334.5444 -334.5444 3.819412e-06 4.6334704e-06 3.1348712e-06 3.6898943e-06 -334.5444 0 Loop time of 18.1202 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 = -334.538270388 -334.544395364 -334.544395364 Force two-norm initial, final = 1.17261 1.42237e-08 Force max component initial, final = 1.0857 5.53274e-09 Final line search alpha, max atom move = 1 5.53274e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.081 | 16.081 | 16.081 | 0.0 | 88.75 Neigh | 0.8383 | 0.8383 | 0.8383 | 0.0 | 4.63 Comm | 0.36501 | 0.36501 | 0.36501 | 0.0 | 2.01 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.01 Other | | 0.834 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46231 ave 46231 max 46231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46231 Ave neighs/atom = 398.543 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30226 -334.6744 -334.6744 -167.62666 132.90989 205.5825 -841.37237 -334.6744 0 30300 -334.67962 -334.67962 30.322102 -1.2661271 30.770484 61.461948 -334.67962 0 30400 -334.67981 -334.67981 1.8078698 0.6676879 -0.5978818 5.3538034 -334.67981 0 30500 -334.67982 -334.67982 1.0229445 2.2230655 2.6685307 -1.8227626 -334.67982 0 30600 -334.67982 -334.67982 -0.065233826 -0.12537532 -0.062667223 -0.0076589321 -334.67982 0 30700 -334.67982 -334.67982 0.39685175 0.28008585 0.41382403 0.49664536 -334.67982 0 30800 -334.67982 -334.67982 -0.0078495091 -0.010947449 -0.0089055414 -0.0036955368 -334.67982 0 30900 -334.67982 -334.67982 0.0029053267 -0.005802593 0.0070748572 0.0074437157 -334.67982 0 31000 -334.67982 -334.67982 0.00018129724 0.00017989004 0.00019012013 0.00017388155 -334.67982 0 31085 -334.67982 -334.67982 5.0821212e-07 8.1455844e-07 2.5387712e-07 4.5620079e-07 -334.67982 0 Loop time of 24.7472 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.674402188 -334.679819008 -334.679819008 Force two-norm initial, final = 1.08627 1.16678e-09 Force max component initial, final = 1.0049 9.72445e-10 Final line search alpha, max atom move = 1 9.72445e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.455 | 22.455 | 22.455 | 0.0 | 90.74 Neigh | 0.85722 | 0.85722 | 0.85722 | 0.0 | 3.46 Comm | 0.25782 | 0.25782 | 0.25782 | 0.0 | 1.04 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0018904 | 0.0018904 | 0.0018904 | 0.0 | 0.01 Other | | 1.175 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46020 ave 46020 max 46020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46020 Ave neighs/atom = 396.724 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 : 31085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31085 -334.79496 -334.79496 -147.84937 36.577628 248.96865 -729.09439 -334.79496 0 31100 -334.79826 -334.79826 5.2472766 74.105455 -47.671417 -10.692208 -334.79826 0 31200 -334.79911 -334.79911 -2.3486115 27.130986 -22.04701 -12.129811 -334.79911 0 31300 -334.79917 -334.79917 1.3181096 2.2769155 2.1816133 -0.50420016 -334.79917 0 31400 -334.79917 -334.79917 0.5857356 0.32404983 -0.60866699 2.041824 -334.79917 0 31500 -334.79917 -334.79917 -0.12924035 -0.38260444 0.31872557 -0.32384219 -334.79917 0 31600 -334.79917 -334.79917 -0.033411195 -0.01567165 -0.067348066 -0.017213868 -334.79917 0 31700 -334.79917 -334.79917 -0.051109451 -0.096955661 -0.048254067 -0.0081186264 -334.79917 0 31735 -334.79917 -334.79917 0.038480999 0.06838163 0.012337446 0.034723922 -334.79917 0 Loop time of 19.1892 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 = -334.794961923 -334.799174247 -334.799174247 Force two-norm initial, final = 0.955906 0.000100156 Force max component initial, final = 0.870566 8.16254e-05 Final line search alpha, max atom move = 1 8.16254e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.225 | 17.225 | 17.225 | 0.0 | 89.77 Neigh | 0.71384 | 0.71384 | 0.71384 | 0.0 | 3.72 Comm | 0.37374 | 0.37374 | 0.37374 | 0.0 | 1.95 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0014217 | 0.0014217 | 0.0014217 | 0.0 | 0.01 Other | | 0.8746 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46024 ave 46024 max 46024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46024 Ave neighs/atom = 396.759 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 : 31735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31735 -334.89286 -334.89286 -116.58836 -60.754855 294.76104 -583.77128 -334.89286 0 31800 -334.89551 -334.89551 14.182603 29.479404 8.8679348 4.2004703 -334.89551 0 31900 -334.89565 -334.89565 -1.2150981 -1.9388335 -2.7544664 1.0480055 -334.89565 0 32000 -334.89565 -334.89565 0.50761503 0.60970576 -0.41737787 1.3305172 -334.89565 0 32100 -334.89565 -334.89565 -0.021485319 -0.081654894 -0.27094624 0.28814517 -334.89565 0 32200 -334.89565 -334.89565 -0.00057303633 -0.0014522952 1.6989145e-05 -0.00028380292 -334.89565 0 32300 -334.89565 -334.89565 3.732666e-06 1.3255534e-05 -7.0121359e-06 4.9546e-06 -334.89565 0 32400 -334.89565 -334.89565 -6.6073144e-09 1.6293254e-08 5.1847557e-08 -8.7962755e-08 -334.89565 0 32461 -334.89565 -334.89565 -1.5462347e-09 3.3756682e-08 -2.4706656e-08 -1.3688731e-08 -334.89565 0 Loop time of 21.413 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 = -334.89285748 -334.895652375 -334.895652375 Force two-norm initial, final = 0.811007 6.62803e-11 Force max component initial, final = 0.696892 4.02921e-11 Final line search alpha, max atom move = 1 4.02921e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.19 | 19.19 | 19.19 | 0.0 | 89.62 Neigh | 0.74509 | 0.74509 | 0.74509 | 0.0 | 3.48 Comm | 0.37802 | 0.37802 | 0.37802 | 0.0 | 1.77 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 0.01 Other | | 1.098 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46004 ave 46004 max 46004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46004 Ave neighs/atom = 396.586 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 : 32461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32461 -334.96306 -334.96306 -76.49968 -151.80742 332.50874 -410.20036 -334.96306 0 32500 -334.96444 -334.96444 -3.0155815 -4.7721445 -1.6618783 -2.6127217 -334.96444 0 32600 -334.96454 -334.96454 -0.52859782 -0.42967711 -0.65120758 -0.50490878 -334.96454 0 32700 -334.96454 -334.96454 0.53881965 0.57750084 0.32895018 0.71000794 -334.96454 0 32800 -334.96454 -334.96454 0.016736398 6.1804776e-05 0.059026511 -0.0088791211 -334.96454 0 32900 -334.96454 -334.96454 0.00049623344 0.01110112 -0.0092740412 -0.00033837802 -334.96454 0 33000 -334.96454 -334.96454 1.3694241e-05 6.3178084e-06 2.1175051e-05 1.3589865e-05 -334.96454 0 33100 -334.96454 -334.96454 1.3731202e-07 1.4312132e-07 1.5238603e-07 1.164287e-07 -334.96454 0 33200 -334.96454 -334.96454 -3.5277968e-09 -1.8775383e-09 -8.7029988e-09 -2.8531116e-12 -334.96454 0 33300 -334.96454 -334.96454 2.733537e-11 4.4187326e-09 -6.6061963e-09 2.2694698e-09 -334.96454 0 33311 -334.96454 -334.96454 2.6632236e-09 2.8908906e-09 -2.6124749e-10 5.3600278e-09 -334.96454 0 Loop time of 24.1825 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 = -334.963059752 -334.96453861 -334.96453861 Force two-norm initial, final = 0.672448 8.62813e-12 Force max component initial, final = 0.489605 6.39869e-12 Final line search alpha, max atom move = 1 6.39869e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.22 | 22.22 | 22.22 | 0.0 | 91.88 Neigh | 0.34048 | 0.34048 | 0.34048 | 0.0 | 1.41 Comm | 0.54545 | 0.54545 | 0.54545 | 0.0 | 2.26 Output | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.00 Modify | 0.022257 | 0.022257 | 0.022257 | 0.0 | 0.09 Other | | 1.054 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46036 ave 46036 max 46036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46036 Ave neighs/atom = 396.862 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 : 33311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33311 -335.00364 -335.00364 -48.268455 -264.04433 357.50747 -238.2685 -335.00364 0 33400 -335.00424 -335.00424 0.47408187 1.0317245 0.043389039 0.34713203 -335.00424 0 33500 -335.00424 -335.00424 0.27765288 0.37692954 0.41765115 0.038377947 -335.00424 0 33600 -335.00424 -335.00424 0.40330116 0.77093896 0.096714729 0.34224978 -335.00424 0 33700 -335.00424 -335.00424 -0.078283219 -0.17349375 -0.058078711 -0.0032772018 -335.00424 0 33800 -335.00424 -335.00424 0.029077648 0.046745719 0.020799464 0.019687761 -335.00424 0 33864 -335.00424 -335.00424 -0.0035998891 -0.0047954695 -0.00090419617 -0.0051000016 -335.00424 0 Loop time of 16.2319 on 1 procs for 553 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 = -335.003642069 -335.004242657 -335.004242657 Force two-norm initial, final = 0.608134 8.99105e-06 Force max component initial, final = 0.426667 6.08718e-06 Final line search alpha, max atom move = 1 6.08718e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.434 | 14.434 | 14.434 | 0.0 | 88.92 Neigh | 0.43512 | 0.43512 | 0.43512 | 0.0 | 2.68 Comm | 0.36683 | 0.36683 | 0.36683 | 0.0 | 2.26 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0216 | 0.0216 | 0.0216 | 0.0 | 0.13 Other | | 0.974 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46084 ave 46084 max 46084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46084 Ave neighs/atom = 397.276 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 : 33864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33864 -335.0161 -335.0161 -7.7919641 -329.45095 373.08514 -67.010086 -335.0161 0 33900 -335.01629 -335.01629 -5.4506528 -0.65046845 -16.490995 0.78950524 -335.01629 0 34000 -335.0163 -335.0163 0.13313454 -0.33278404 0.32043961 0.41174805 -335.0163 0 34100 -335.0163 -335.0163 0.82561445 0.37298304 1.1192964 0.98456396 -335.0163 0 34200 -335.0163 -335.0163 0.3033016 0.15537336 0.4744577 0.28007375 -335.0163 0 34300 -335.0163 -335.0163 -0.01696898 -0.030005276 -0.0021149292 -0.018786737 -335.0163 0 34400 -335.0163 -335.0163 -3.3687308e-05 0.00013078698 0.00010395708 -0.00033580598 -335.0163 0 34500 -335.0163 -335.0163 -6.3940286e-05 -8.1140801e-06 -6.7448231e-05 -0.00011625855 -335.0163 0 34600 -335.0163 -335.0163 -1.0115003e-08 1.5868269e-07 -1.9922879e-07 1.0201084e-08 -335.0163 0 34664 -335.0163 -335.0163 -1.0593737e-08 -1.7800095e-08 -5.524469e-09 -8.456647e-09 -335.0163 0 Loop time of 22.5788 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 = -335.01609909 -335.016301417 -335.016301417 Force two-norm initial, final = 0.600068 3.23698e-11 Force max component initial, final = 0.44523 2.1249e-11 Final line search alpha, max atom move = 1 2.1249e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.125 | 21.125 | 21.125 | 0.0 | 93.56 Neigh | 0.11268 | 0.11268 | 0.11268 | 0.0 | 0.50 Comm | 0.4012 | 0.4012 | 0.4012 | 0.0 | 1.78 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 0.01 Other | | 0.9373 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45888 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45888 Ave neighs/atom = 395.586 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 : 34664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34664 -335.01226 -335.01226 5.0461502 -0.58592202 -8.5359573 24.26033 -335.01226 0 34700 -335.01227 -335.01227 -0.048494572 -1.2059529 1.2710618 -0.21059258 -335.01227 0 34800 -335.01227 -335.01227 0.028480179 0.11219046 0.0057883154 -0.032538235 -335.01227 0 34900 -335.01227 -335.01227 0.001775842 0.00042780268 0.0025912196 0.0023085038 -335.01227 0 35000 -335.01227 -335.01227 4.4827106e-05 6.2867807e-05 -1.725915e-06 7.3339425e-05 -335.01227 0 35034 -335.01227 -335.01227 -5.9712624e-06 -4.6316775e-06 -5.5719814e-06 -7.7101284e-06 -335.01227 0 Loop time of 10.4547 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 = -335.012261783 -335.012266672 -335.012266672 Force two-norm initial, final = 0.0319182 1.26772e-08 Force max component initial, final = 0.0289513 9.20087e-09 Final line search alpha, max atom move = 1 9.20087e-09 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5566 | 9.5566 | 9.5566 | 0.0 | 91.41 Neigh | 0.046602 | 0.046602 | 0.046602 | 0.0 | 0.45 Comm | 0.35634 | 0.35634 | 0.35634 | 0.0 | 3.41 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.01 Other | | 0.4942 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45887 ave 45887 max 45887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45887 Ave neighs/atom = 395.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35034 -334.99987 -334.99987 12.044688 -399.36157 363.33303 72.162601 -334.99987 0 35100 -335.00009 -335.00009 0.86347918 -0.94881004 4.2565952 -0.71734762 -335.00009 0 35200 -335.0001 -335.0001 0.63384593 0.89953389 0.30333005 0.69867386 -335.0001 0 35300 -335.0001 -335.0001 0.56511298 0.78549482 1.3178505 -0.4080064 -335.0001 0 35400 -335.0001 -335.0001 -0.2752706 0.36843973 0.3697324 -1.5639839 -335.0001 0 35500 -335.0001 -335.0001 -0.24554544 -0.43178268 0.012504841 -0.31735847 -335.0001 0 35600 -335.0001 -335.0001 0.030786445 0.02403352 0.024626513 0.043699303 -335.0001 0 35607 -335.0001 -335.0001 -0.0036496513 -0.0058085409 -8.7166087e-05 -0.0050532468 -335.0001 0 Loop time of 16.3311 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 = -334.999870883 -335.00009667 -335.00009667 Force two-norm initial, final = 0.650699 1.37753e-05 Force max component initial, final = 0.476585 6.9346e-06 Final line search alpha, max atom move = 1 6.9346e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.032 | 15.032 | 15.032 | 0.0 | 92.04 Neigh | 0.13292 | 0.13292 | 0.13292 | 0.0 | 0.81 Comm | 0.37736 | 0.37736 | 0.37736 | 0.0 | 2.31 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.01 Other | | 0.7876 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45868 ave 45868 max 45868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45868 Ave neighs/atom = 395.414 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 : 35607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35607 -334.97062 -334.97062 30.007749 -424.87146 342.27851 172.6162 -334.97062 0 35700 -334.97103 -334.97103 -5.9555297 -14.293673 5.5482947 -9.1212111 -334.97103 0 35800 -334.97104 -334.97104 -0.1746383 -0.16354205 -1.8377019 1.4773291 -334.97104 0 35900 -334.97104 -334.97104 0.18439821 0.0049622102 0.20746667 0.34076574 -334.97104 0 36000 -334.97104 -334.97104 6.3170445e-05 -0.00049616777 0.0027984944 -0.0021128153 -334.97104 0 36100 -334.97104 -334.97104 3.8682113e-06 4.0562164e-06 1.1198182e-05 -3.6497646e-06 -334.97104 0 36200 -334.97104 -334.97104 -4.0541584e-08 -1.3021337e-07 6.7969618e-08 -5.9381e-08 -334.97104 0 36232 -334.97104 -334.97104 1.0817243e-08 1.0452638e-08 3.9265563e-08 -1.7266471e-08 -334.97104 0 Loop time of 17.9226 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 = -334.970619515 -334.971038056 -334.971038056 Force two-norm initial, final = 0.68588 8.38938e-11 Force max component initial, final = 0.507036 4.6845e-11 Final line search alpha, max atom move = 1 4.6845e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.782 | 16.782 | 16.782 | 0.0 | 93.64 Neigh | 0.26407 | 0.26407 | 0.26407 | 0.0 | 1.47 Comm | 0.20877 | 0.20877 | 0.20877 | 0.0 | 1.16 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0014141 | 0.0014141 | 0.0014141 | 0.0 | 0.01 Other | | 0.6656 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45655 ave 45655 max 45655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45655 Ave neighs/atom = 393.578 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36232 -334.93158 -334.93158 46.119255 -395.66243 314.19111 219.82909 -334.93158 0 36300 -334.93215 -334.93215 -18.11732 -27.244267 -23.605845 -3.5018477 -334.93215 0 36400 -334.93215 -334.93215 0.085650922 0.90310448 0.88576514 -1.5319168 -334.93215 0 36500 -334.93215 -334.93215 0.628505 0.3337878 0.56421683 0.98751038 -334.93215 0 36600 -334.93215 -334.93215 0.023166876 -0.012397367 0.027301451 0.054596545 -334.93215 0 36700 -334.93215 -334.93215 0.041315812 0.088106105 0.011725303 0.024116027 -334.93215 0 36800 -334.93215 -334.93215 -0.0047508266 -0.019022334 0.018560002 -0.013790147 -334.93215 0 36900 -334.93215 -334.93215 -0.011967297 -0.014110477 -0.021639974 -0.0001514406 -334.93215 0 37000 -334.93215 -334.93215 -8.8486732e-06 2.0135772e-05 1.4249453e-05 -6.0931245e-05 -334.93215 0 37100 -334.93215 -334.93215 9.9640351e-09 3.204138e-09 1.7494054e-08 9.1939129e-09 -334.93215 0 37134 -334.93215 -334.93215 2.211553e-09 7.4160695e-10 3.0458339e-10 5.5884687e-09 -334.93215 0 Loop time of 25.6875 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 = -334.931575617 -334.932154343 -334.932154343 Force two-norm initial, final = 0.663044 1.23768e-11 Force max component initial, final = 0.472197 6.66891e-12 Final line search alpha, max atom move = 1 6.66891e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.589 | 23.589 | 23.589 | 0.0 | 91.83 Neigh | 0.12694 | 0.12694 | 0.12694 | 0.0 | 0.49 Comm | 0.48753 | 0.48753 | 0.48753 | 0.0 | 1.90 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.00 Modify | 0.018213 | 0.018213 | 0.018213 | 0.0 | 0.07 Other | | 1.465 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45643 ave 45643 max 45643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45643 Ave neighs/atom = 393.474 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37134 -334.88974 -334.88974 53.276297 -356.32322 274.54878 241.60334 -334.88974 0 37200 -334.89033 -334.89033 0.47314399 -4.2341298 19.535618 -13.882056 -334.89033 0 37300 -334.89035 -334.89035 -0.15403516 -0.07117012 -0.38770359 -0.0032317648 -334.89035 0 37400 -334.89035 -334.89035 -0.32970856 -0.6591627 -0.53702271 0.20705973 -334.89035 0 37500 -334.89035 -334.89035 -0.19703039 0.26789099 -1.394779 0.53579683 -334.89035 0 37600 -334.89035 -334.89035 -0.071292348 -0.057131265 -0.078024734 -0.078721043 -334.89035 0 37614 -334.89035 -334.89035 0.048275595 0.036754172 0.065854793 0.042217821 -334.89035 0 Loop time of 13.9417 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 = -334.8897396 -334.890346017 -334.890346017 Force two-norm initial, final = 0.616289 0.000115553 Force max component initial, final = 0.425278 7.85849e-05 Final line search alpha, max atom move = 1 7.85849e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.834 | 12.834 | 12.834 | 0.0 | 92.05 Neigh | 0.3782 | 0.3782 | 0.3782 | 0.0 | 2.71 Comm | 0.1982 | 0.1982 | 0.1982 | 0.0 | 1.42 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.01 Other | | 0.5301 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45650 ave 45650 max 45650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45650 Ave neighs/atom = 393.534 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 : 37614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37614 -334.85065 -334.85065 50.373899 -313.77575 222.88295 242.01449 -334.85065 0 37700 -334.85117 -334.85117 -2.269826 -3.4506517 -1.7414091 -1.6174171 -334.85117 0 37800 -334.85117 -334.85117 -0.2259792 -0.32956873 -0.018814515 -0.32955435 -334.85117 0 37900 -334.85117 -334.85117 0.036857712 -0.292939 -0.11952008 0.52303221 -334.85117 0 38000 -334.85117 -334.85117 0.001851556 0.007790086 0.015364729 -0.017600147 -334.85117 0 38100 -334.85117 -334.85117 -5.8511715e-05 -0.000453175 0.0004728738 -0.00019523394 -334.85117 0 38105 -334.85117 -334.85117 1.0190029e-05 1.2915737e-05 4.2446766e-05 -2.4792417e-05 -334.85117 0 Loop time of 14.0487 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.850646369 -334.851168718 -334.851168718 Force two-norm initial, final = 0.549403 9.60093e-08 Force max component initial, final = 0.374523 5.06581e-08 Final line search alpha, max atom move = 1 5.06581e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.761 | 12.761 | 12.761 | 0.0 | 90.84 Neigh | 0.23575 | 0.23575 | 0.23575 | 0.0 | 1.68 Comm | 0.25005 | 0.25005 | 0.25005 | 0.0 | 1.78 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.021517 | 0.021517 | 0.021517 | 0.0 | 0.15 Other | | 0.78 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45624 ave 45624 max 45624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45624 Ave neighs/atom = 393.31 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 : 38105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38105 -334.81883 -334.81883 26.063112 -258.76043 163.10702 173.84275 -334.81883 0 38200 -334.81915 -334.81915 -0.76732831 0.20880266 -0.016567448 -2.4942201 -334.81915 0 38300 -334.81915 -334.81915 -0.37515122 -0.40085439 0.062263397 -0.78686268 -334.81915 0 38400 -334.81915 -334.81915 0.35244069 0.38848849 0.50082772 0.16800587 -334.81915 0 38500 -334.81915 -334.81915 -0.00096265981 -0.13092889 0.25360222 -0.12556131 -334.81915 0 38600 -334.81915 -334.81915 0.0021794688 0.0014606578 -0.00091166329 0.0059894118 -334.81915 0 38700 -334.81915 -334.81915 0.00014728748 3.3571375e-05 0.00017561726 0.00023267381 -334.81915 0 38800 -334.81915 -334.81915 4.7963089e-08 -1.0850677e-07 1.7092076e-07 8.1475277e-08 -334.81915 0 38878 -334.81915 -334.81915 -3.2136701e-08 -1.1882438e-08 5.1099257e-08 -1.3562692e-07 -334.81915 0 Loop time of 22.1217 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 = -334.818827602 -334.819149335 -334.819149335 Force two-norm initial, final = 0.425563 1.89183e-10 Force max component initial, final = 0.308878 1.61883e-10 Final line search alpha, max atom move = 1 1.61883e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.289 | 20.289 | 20.289 | 0.0 | 91.72 Neigh | 0.34175 | 0.34175 | 0.34175 | 0.0 | 1.54 Comm | 0.40599 | 0.40599 | 0.40599 | 0.0 | 1.84 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.022146 | 0.022146 | 0.022146 | 0.0 | 0.10 Other | | 1.062 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45640 ave 45640 max 45640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45640 Ave neighs/atom = 393.448 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 : 38878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38878 -334.79768 -334.79768 -3.1235188 -190.37923 91.368769 89.639905 -334.79768 0 38900 -334.7978 -334.7978 -4.4736971 -23.685197 15.982582 -5.7184764 -334.7978 0 39000 -334.7978 -334.7978 0.60333123 0.17951219 0.63538577 0.99509572 -334.7978 0 39100 -334.7978 -334.7978 0.48858761 0.32624067 0.89715507 0.24236708 -334.7978 0 39200 -334.7978 -334.7978 0.2474565 -0.016844944 0.33177967 0.42743477 -334.7978 0 39300 -334.7978 -334.7978 0.019017231 -0.043660598 0.0069148575 0.093797434 -334.7978 0 39400 -334.7978 -334.7978 -0.012412165 -0.019363442 -0.011825105 -0.0060479469 -334.7978 0 39500 -334.7978 -334.7978 0.00045982794 0.0013091871 0.00046344478 -0.00039314807 -334.7978 0 39600 -334.7978 -334.7978 4.5715892e-06 0.00019239144 -0.00019408711 1.5410433e-05 -334.7978 0 39667 -334.7978 -334.7978 1.3804772e-08 8.4625008e-09 1.115897e-09 3.1835919e-08 -334.7978 0 Loop time of 22.3292 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 = -334.797679642 -334.797804829 -334.797804829 Force two-norm initial, final = 0.277491 6.03226e-11 Force max component initial, final = 0.227263 3.80013e-11 Final line search alpha, max atom move = 1 3.80013e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.587 | 20.587 | 20.587 | 0.0 | 92.20 Neigh | 0.15952 | 0.15952 | 0.15952 | 0.0 | 0.71 Comm | 0.43206 | 0.43206 | 0.43206 | 0.0 | 1.93 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.02208 | 0.02208 | 0.02208 | 0.0 | 0.10 Other | | 1.128 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7475 ave 7475 max 7475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 39667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39667 -334.78918 -334.78918 6.2692766 -63.932514 30.930209 51.810135 -334.78918 0 39700 -334.7892 -334.7892 3.0129556 2.6212716 3.3259867 3.0916087 -334.7892 0 39800 -334.78921 -334.78921 0.66629274 1.0656887 1.3892415 -0.45605199 -334.78921 0 39900 -334.78921 -334.78921 0.21836442 0.56917784 0.70839241 -0.62247698 -334.78921 0 40000 -334.78921 -334.78921 0.24026107 0.77146268 0.3463373 -0.39701677 -334.78921 0 40100 -334.78921 -334.78921 0.026724994 0.026582166 0.026049801 0.027543015 -334.78921 0 40195 -334.78921 -334.78921 -0.029568835 -0.026980262 -0.047858449 -0.013867794 -334.78921 0 Loop time of 14.9692 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 = -334.789178541 -334.789205816 -334.789205816 Force two-norm initial, final = 0.106786 6.80274e-05 Force max component initial, final = 0.0763185 5.71292e-05 Final line search alpha, max atom move = 1 5.71292e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.872 | 13.872 | 13.872 | 0.0 | 92.67 Neigh | 0.054544 | 0.054544 | 0.054544 | 0.0 | 0.36 Comm | 0.31288 | 0.31288 | 0.31288 | 0.0 | 2.09 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.021525 | 0.021525 | 0.021525 | 0.0 | 0.14 Other | | 0.7077 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45668 ave 45668 max 45668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45668 Ave neighs/atom = 393.69 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40195 -334.79386 -334.79386 -18.93085 20.243689 -31.427657 -45.608581 -334.79386 0 40200 -334.79386 -334.79386 0.60075811 13.461275 -4.4130654 -7.2459355 -334.79386 0 40300 -334.79387 -334.79387 -0.051279125 0.0071063268 -0.15300751 -0.0079361906 -334.79387 0 40392 -334.79387 -334.79387 -0.014226653 -0.015448504 0.006080324 -0.033311778 -334.79387 0 Loop time of 5.66917 on 1 procs for 197 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.793855571 -334.793868776 -334.793868776 Force two-norm initial, final = 0.071702 7.3791e-05 Force max component initial, final = 0.0544453 3.9766e-05 Final line search alpha, max atom move = 1 3.9766e-05 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4646 | 5.4646 | 5.4646 | 0.0 | 96.39 Neigh | 0.058863 | 0.058863 | 0.058863 | 0.0 | 1.04 Comm | 0.078389 | 0.078389 | 0.078389 | 0.0 | 1.38 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.01 Other | | 0.06684 | | | 1.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45660 ave 45660 max 45660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45660 Ave neighs/atom = 393.621 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40392 -334.81132 -334.81132 -12.674767 137.49658 -80.269789 -95.251097 -334.81132 0 40400 -334.8114 -334.8114 -2.3841171 5.9009006 -18.482097 5.4288455 -334.8114 0 40500 -334.81142 -334.81142 -0.86857134 -1.0543074 1.2455736 -2.7969802 -334.81142 0 40600 -334.81142 -334.81142 0.62693839 1.0805407 0.30366658 0.49660789 -334.81142 0 40700 -334.81142 -334.81142 0.0010430644 -0.12987475 0.058243118 0.074760821 -334.81142 0 40800 -334.81142 -334.81142 -0.0008901024 -0.0087523103 -0.013892756 0.019974759 -334.81142 0 40900 -334.81142 -334.81142 0.00019146263 0.0041603831 -0.002835015 -0.0007509802 -334.81142 0 41000 -334.81142 -334.81142 -1.7960294e-06 6.7577827e-07 -3.8286569e-05 3.2222703e-05 -334.81142 0 41100 -334.81142 -334.81142 6.8699372e-09 -1.1214833e-09 -9.9238801e-08 1.209701e-07 -334.81142 0 41200 -334.81142 -334.81142 -3.1032106e-09 -3.2455321e-08 6.6661733e-08 -4.3516044e-08 -334.81142 0 41281 -334.81142 -334.81142 -1.5019033e-08 -1.7592836e-08 -3.9723636e-09 -2.3491899e-08 -334.81142 0 Loop time of 25.4293 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 = -334.811322403 -334.811424287 -334.811424287 Force two-norm initial, final = 0.224849 3.54697e-11 Force max component initial, final = 0.164133 2.8044e-11 Final line search alpha, max atom move = 1 2.8044e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.353 | 23.353 | 23.353 | 0.0 | 91.84 Neigh | 0.31816 | 0.31816 | 0.31816 | 0.0 | 1.25 Comm | 0.39412 | 0.39412 | 0.39412 | 0.0 | 1.55 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.022258 | 0.022258 | 0.022258 | 0.0 | 0.09 Other | | 1.341 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45708 ave 45708 max 45708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45708 Ave neighs/atom = 394.034 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 : 41281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41281 -334.83989 -334.83989 -26.386895 222.99141 -148.30108 -153.85101 -334.83989 0 41300 -334.84012 -334.84012 11.138033 -0.036021897 2.6256188 30.824503 -334.84012 0 41400 -334.84015 -334.84015 2.70119 -1.0268864 10.050187 -0.9197311 -334.84015 0 41500 -334.84015 -334.84015 0.068899105 0.049310848 0.0031506123 0.15423585 -334.84015 0 41600 -334.84015 -334.84015 0.019535434 0.0026418876 -0.013495408 0.069459822 -334.84015 0 41613 -334.84015 -334.84015 0.0027100546 0.0045142624 0.0040826932 -0.00046679184 -334.84015 0 Loop time of 9.84437 on 1 procs for 332 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.839889086 -334.840148804 -334.840148804 Force two-norm initial, final = 0.373892 1.16276e-05 Force max component initial, final = 0.266183 5.38739e-06 Final line search alpha, max atom move = 1 5.38739e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8047 | 8.8047 | 8.8047 | 0.0 | 89.44 Neigh | 0.3359 | 0.3359 | 0.3359 | 0.0 | 3.41 Comm | 0.26064 | 0.26064 | 0.26064 | 0.0 | 2.65 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.01 Other | | 0.4422 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45728 ave 45728 max 45728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45728 Ave neighs/atom = 394.207 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 : 41613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41613 -334.87675 -334.87675 -40.022952 296.83074 -202.07227 -214.82733 -334.87675 0 41700 -334.8772 -334.8772 -1.2085466 -0.95170768 -0.84639899 -1.8275331 -334.8772 0 41800 -334.8772 -334.8772 -0.13311285 -0.10649664 -0.34290749 0.050065571 -334.8772 0 41900 -334.8772 -334.8772 -0.20890542 -0.089124817 -0.10661516 -0.43097628 -334.8772 0 42000 -334.8772 -334.8772 -0.061053039 -0.065360034 -0.061811827 -0.055987257 -334.8772 0 42100 -334.8772 -334.8772 0.00067770831 0.00033573077 0.0035091199 -0.0018117258 -334.8772 0 42200 -334.8772 -334.8772 -0.00011719495 -0.0005191525 -0.00011834183 0.00028590949 -334.8772 0 42300 -334.8772 -334.8772 1.7610776e-05 3.5387225e-05 4.5333881e-05 -2.7888779e-05 -334.8772 0 42400 -334.8772 -334.8772 5.08248e-08 3.6795119e-08 6.0918395e-08 5.4760886e-08 -334.8772 0 42500 -334.8772 -334.8772 -7.1738073e-10 -1.0918204e-08 2.1772182e-08 -1.300612e-08 -334.8772 0 42595 -334.8772 -334.8772 -4.7006338e-09 -9.849972e-11 -1.3973018e-08 -3.0383315e-11 -334.8772 0 Loop time of 27.9537 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.876752451 -334.877204509 -334.877204509 Force two-norm initial, final = 0.505819 1.70705e-11 Force max component initial, final = 0.354311 1.6681e-11 Final line search alpha, max atom move = 1 1.6681e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.117 | 26.117 | 26.117 | 0.0 | 93.43 Neigh | 0.21453 | 0.21453 | 0.21453 | 0.0 | 0.77 Comm | 0.37293 | 0.37293 | 0.37293 | 0.0 | 1.33 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.022583 | 0.022583 | 0.022583 | 0.0 | 0.08 Other | | 1.226 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45783 ave 45783 max 45783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45783 Ave neighs/atom = 394.681 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 : 42595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42595 -334.91772 -334.91772 -51.639282 346.02153 -264.75251 -236.18687 -334.91772 0 42600 -334.91812 -334.91812 -90.229858 -86.375735 -153.62278 -30.691061 -334.91812 0 42700 -334.91831 -334.91831 1.2786756 1.5949597 2.3781722 -0.13710521 -334.91831 0 42800 -334.91831 -334.91831 -0.25907785 -1.1239109 0.1158948 0.23078251 -334.91831 0 42900 -334.91831 -334.91831 -0.012100645 -0.040422134 -0.1226598 0.12678 -334.91831 0 43000 -334.91831 -334.91831 0.0075759515 0.0070341012 0.018024752 -0.0023309982 -334.91831 0 43100 -334.91831 -334.91831 0.005518697 0.0080852377 0.01314353 -0.0046726765 -334.91831 0 43198 -334.91831 -334.91831 -0.0013916682 -0.0010506327 0.0012646204 -0.0043889925 -334.91831 0 Loop time of 17.2782 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 = -334.917721934 -334.918308655 -334.918308655 Force two-norm initial, final = 0.598152 7.38171e-06 Force max component initial, final = 0.413005 5.23905e-06 Final line search alpha, max atom move = 1 5.23905e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.08 | 16.08 | 16.08 | 0.0 | 93.07 Neigh | 0.12211 | 0.12211 | 0.12211 | 0.0 | 0.71 Comm | 0.3327 | 0.3327 | 0.3327 | 0.0 | 1.93 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.01 Other | | 0.7413 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45791 ave 45791 max 45791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45791 Ave neighs/atom = 394.75 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43198 -334.95764 -334.95764 -43.507331 390.37021 -299.39116 -221.50104 -334.95764 0 43200 -334.95781 -334.95781 -37.929684 -45.541327 -34.807106 -33.440619 -334.95781 0 43300 -334.95822 -334.95822 -3.3102022 -2.0850683 -7.3943491 -0.45118921 -334.95822 0 43400 -334.95822 -334.95822 -0.42014601 -0.72457931 -0.41557395 -0.12028478 -334.95822 0 43500 -334.95822 -334.95822 -0.0055457932 -0.79315004 0.55274817 0.22376449 -334.95822 0 43600 -334.95822 -334.95822 -0.068369713 -0.035695704 -0.34318681 0.17377338 -334.95822 0 43700 -334.95822 -334.95822 -0.0018405149 -0.024440438 0.00023287307 0.01868602 -334.95822 0 43800 -334.95822 -334.95822 -0.00044739585 -0.00019585015 -0.0043914308 0.0032450934 -334.95822 0 43801 -334.95822 -334.95822 0.00019978 0.00085907964 -4.7777745e-05 -0.00021196189 -334.95822 0 Loop time of 17.3881 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 = -334.957635826 -334.958220033 -334.958220033 Force two-norm initial, final = 0.649516 1.45925e-06 Force max component initial, final = 0.465903 1.02485e-06 Final line search alpha, max atom move = 1 1.02485e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.162 | 16.162 | 16.162 | 0.0 | 92.95 Neigh | 0.42745 | 0.42745 | 0.42745 | 0.0 | 2.46 Comm | 0.15512 | 0.15512 | 0.15512 | 0.0 | 0.89 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.01 Other | | 0.6419 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45811 ave 45811 max 45811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45811 Ave neighs/atom = 394.922 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 : 43801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43801 -334.98968 -334.98968 -38.683149 410.49811 -336.0605 -190.48706 -334.98968 0 43900 -334.99014 -334.99014 -3.0573137 -3.7624902 0.61323174 -6.0226826 -334.99014 0 44000 -334.99015 -334.99015 0.43795738 -0.3088245 2.3171346 -0.69443797 -334.99015 0 44100 -334.99015 -334.99015 -0.27311371 -0.74351954 0.015302374 -0.091123964 -334.99015 0 44200 -334.99015 -334.99015 0.023079506 -0.084250167 0.0046439449 0.14884474 -334.99015 0 44300 -334.99015 -334.99015 -0.00093064092 -0.00036969921 -0.0012237317 -0.0011984919 -334.99015 0 44400 -334.99015 -334.99015 0.00016818116 -0.00036150541 0.00018441613 0.00068163275 -334.99015 0 44487 -334.99015 -334.99015 -3.9431783e-06 -4.1462162e-06 -4.0137022e-06 -3.6696164e-06 -334.99015 0 Loop time of 19.6549 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 = -334.989681691 -334.990146203 -334.990146203 Force two-norm initial, final = 0.676223 1.13854e-08 Force max component initial, final = 0.489893 4.94587e-09 Final line search alpha, max atom move = 1 4.94587e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.144 | 18.144 | 18.144 | 0.0 | 92.31 Neigh | 0.32392 | 0.32392 | 0.32392 | 0.0 | 1.65 Comm | 0.39638 | 0.39638 | 0.39638 | 0.0 | 2.02 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.042224 | 0.042224 | 0.042224 | 0.0 | 0.21 Other | | 0.7483 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46047 ave 46047 max 46047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46047 Ave neighs/atom = 396.957 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 : 44487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44487 -335.00681 -335.00681 -23.710263 394.23918 -361.99284 -103.37714 -335.00681 0 44500 -335.00705 -335.00705 -32.517935 -26.061766 -20.076666 -51.415371 -335.00705 0 44600 -335.00707 -335.00707 -0.35642288 0.21327415 -0.80217102 -0.48037177 -335.00707 0 44700 -335.00707 -335.00707 0.65471354 0.16710887 0.19283252 1.6041992 -335.00707 0 44800 -335.00707 -335.00707 0.076347861 0.21902393 -0.031546058 0.041565708 -335.00707 0 44900 -335.00707 -335.00707 0.018512897 0.018110523 0.0088438817 0.028584286 -335.00707 0 45000 -335.00707 -335.00707 0.0015296263 0.00032468788 0.0023713471 0.0018928437 -335.00707 0 45100 -335.00707 -335.00707 2.0630075e-06 -7.3439094e-07 5.7670607e-06 1.1563526e-06 -335.00707 0 45200 -335.00707 -335.00707 -7.3772335e-09 2.8458445e-08 -3.1652169e-08 -1.8937977e-08 -335.00707 0 45231 -335.00707 -335.00707 -3.3213243e-09 -4.7652442e-09 -9.5422785e-10 -4.2445008e-09 -335.00707 0 Loop time of 21.1605 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 = -335.006808961 -335.007074943 -335.007074943 Force two-norm initial, final = 0.651644 1.14464e-11 Force max component initial, final = 0.470465 5.68415e-12 Final line search alpha, max atom move = 1 5.68415e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.549 | 19.549 | 19.549 | 0.0 | 92.39 Neigh | 0.099262 | 0.099262 | 0.099262 | 0.0 | 0.47 Comm | 0.31448 | 0.31448 | 0.31448 | 0.0 | 1.49 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0016749 | 0.0016749 | 0.0016749 | 0.0 | 0.01 Other | | 1.195 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46047 ave 46047 max 46047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46047 Ave neighs/atom = 396.957 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45231 -335.0024 -335.0024 5.6858667 359.58272 -370.80141 28.276283 -335.0024 0 45300 -335.00258 -335.00258 -2.8384315 -3.2642694 -3.5741682 -1.6768569 -335.00258 0 45400 -335.00258 -335.00258 1.0863568 -0.35893063 2.575447 1.042554 -335.00258 0 45500 -335.00258 -335.00258 -0.010803019 1.3823255 -0.87707328 -0.53766125 -335.00258 0 45600 -335.00258 -335.00258 0.38511973 0.25545263 0.34655033 0.55335624 -335.00258 0 45700 -335.00258 -335.00258 0.0027402257 0.0052304714 0.056331327 -0.053341121 -335.00258 0 45741 -335.00258 -335.00258 -0.015449558 -0.016404088 0.014540648 -0.044485234 -335.00258 0 Loop time of 14.3303 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.002396937 -335.002579673 -335.002579673 Force two-norm initial, final = 0.617576 5.92789e-05 Force max component initial, final = 0.442482 5.30842e-05 Final line search alpha, max atom move = 1 5.30842e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.327 | 13.327 | 13.327 | 0.0 | 93.00 Neigh | 0.049771 | 0.049771 | 0.049771 | 0.0 | 0.35 Comm | 0.18407 | 0.18407 | 0.18407 | 0.0 | 1.28 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.01 Other | | 0.7679 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46239 ave 46239 max 46239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46239 Ave neighs/atom = 398.612 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 : 45741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45741 -334.97114 -334.97114 46.713652 303.93454 -364.80376 201.01018 -334.97114 0 45800 -334.97159 -334.97159 4.534633 11.450931 -0.60443485 2.7574029 -334.97159 0 45900 -334.9716 -334.9716 0.99456772 1.9526548 0.76915604 0.26189234 -334.9716 0 46000 -334.9716 -334.9716 0.90245574 -0.084805243 1.691425 1.1007475 -334.9716 0 46100 -334.9716 -334.9716 0.16219299 -0.60979745 1.2257048 -0.12932841 -334.9716 0 46200 -334.9716 -334.9716 -0.0090348618 -0.0069048246 -0.0017217444 -0.018478016 -334.9716 0 46300 -334.9716 -334.9716 -0.0032034914 -0.0036712444 -0.0088001528 0.002860923 -334.9716 0 46309 -334.9716 -334.9716 -0.00025562189 -0.00034209133 -0.00077092811 0.00034615377 -334.9716 0 Loop time of 16.2573 on 1 procs for 568 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.971144992 -334.971602975 -334.971602975 Force two-norm initial, final = 0.619489 3.07264e-06 Force max component initial, final = 0.435328 9.20352e-07 Final line search alpha, max atom move = 1 9.20352e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.884 | 14.884 | 14.884 | 0.0 | 91.55 Neigh | 0.23345 | 0.23345 | 0.23345 | 0.0 | 1.44 Comm | 0.26863 | 0.26863 | 0.26863 | 0.0 | 1.65 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.01 Other | | 0.8701 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46251 ave 46251 max 46251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46251 Ave neighs/atom = 398.716 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 : 46309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46309 -334.91031 -334.91031 74.682205 198.55645 -348.0469 373.53707 -334.91031 0 46400 -334.91151 -334.91151 -1.6620544 -3.7248703 2.092883 -3.3541759 -334.91151 0 46500 -334.91152 -334.91152 0.027895954 -0.25271198 0.96022687 -0.62382703 -334.91152 0 46600 -334.91152 -334.91152 -0.00055113155 -0.12457953 0.28809472 -0.16516859 -334.91152 0 46700 -334.91152 -334.91152 0.14929602 -0.10193921 0.44717843 0.10264885 -334.91152 0 46800 -334.91152 -334.91152 0.0024177909 0.0065515937 -0.00012231449 0.00082409356 -334.91152 0 46900 -334.91152 -334.91152 -3.2709186e-06 -1.4082457e-05 6.0199383e-06 -1.7502368e-06 -334.91152 0 46932 -334.91152 -334.91152 -0.00011210554 1.8613919e-05 -0.00022746219 -0.00012746835 -334.91152 0 Loop time of 17.9626 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 = -334.910311029 -334.911519689 -334.911519689 Force two-norm initial, final = 0.667769 3.17393e-07 Force max component initial, final = 0.445777 2.71565e-07 Final line search alpha, max atom move = 1 2.71565e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.377 | 16.377 | 16.377 | 0.0 | 91.17 Neigh | 0.53846 | 0.53846 | 0.53846 | 0.0 | 3.00 Comm | 0.42249 | 0.42249 | 0.42249 | 0.0 | 2.35 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 0.01 Other | | 0.623 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46212 ave 46212 max 46212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46212 Ave neighs/atom = 398.379 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 : 46932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46932 -334.82068 -334.82068 111.11655 95.628906 -320.74385 558.46457 -334.82068 0 47000 -334.82308 -334.82308 -1.3206475 -1.6244317 0.48815427 -2.8256649 -334.82308 0 47100 -334.82315 -334.82315 -2.2386119 -1.9440755 -3.4002191 -1.3715411 -334.82315 0 47200 -334.82315 -334.82315 -1.3652986 -1.2417724 -0.84511492 -2.0090083 -334.82315 0 47300 -334.82315 -334.82315 0.41158331 0.37808191 0.22079795 0.63587008 -334.82315 0 47400 -334.82315 -334.82315 -0.05303037 -0.024126657 -0.088553496 -0.046410957 -334.82315 0 47500 -334.82315 -334.82315 0.013463567 -0.033947819 0.026828929 0.04750959 -334.82315 0 47512 -334.82315 -334.82315 -0.012743428 -0.013495069 -0.010208926 -0.014526291 -334.82315 0 Loop time of 16.9073 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.820676557 -334.823149267 -334.823149267 Force two-norm initial, final = 0.80271 3.53819e-05 Force max component initial, final = 0.666533 1.73338e-05 Final line search alpha, max atom move = 1 1.73338e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.527 | 15.527 | 15.527 | 0.0 | 91.84 Neigh | 0.5806 | 0.5806 | 0.5806 | 0.0 | 3.43 Comm | 0.15407 | 0.15407 | 0.15407 | 0.0 | 0.91 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.01 Other | | 0.6442 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46186 ave 46186 max 46186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46186 Ave neighs/atom = 398.155 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 : 47512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47512 -334.70651 -334.70651 141.65104 -16.288738 -277.5532 718.79506 -334.70651 0 47600 -334.71041 -334.71041 -47.738113 -27.775752 -68.459352 -46.979235 -334.71041 0 47700 -334.71044 -334.71044 2.2339385 0.79317417 4.8828319 1.0258096 -334.71044 0 47800 -334.71044 -334.71044 0.0020540352 -0.13328578 0.31181325 -0.17236536 -334.71044 0 47900 -334.71044 -334.71044 -0.0056947789 -0.028248038 0.010145517 0.0010181842 -334.71044 0 48000 -334.71044 -334.71044 -0.0021389543 -0.00049560725 -0.0078964652 0.0019752097 -334.71044 0 48100 -334.71044 -334.71044 -3.0615759e-06 1.951258e-06 -5.6939007e-06 -5.4420849e-06 -334.71044 0 48200 -334.71044 -334.71044 -5.9109774e-08 -3.1548512e-07 2.3907852e-07 -1.0092272e-07 -334.71044 0 48242 -334.71044 -334.71044 -2.3188858e-09 5.6802615e-09 -8.6398728e-09 -3.997046e-09 -334.71044 0 Loop time of 21.1847 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 = -334.706507669 -334.710441325 -334.710441325 Force two-norm initial, final = 0.955771 2.50262e-11 Force max component initial, final = 0.858024 1.03173e-11 Final line search alpha, max atom move = 1 1.03173e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.969 | 18.969 | 18.969 | 0.0 | 89.54 Neigh | 0.71839 | 0.71839 | 0.71839 | 0.0 | 3.39 Comm | 0.31411 | 0.31411 | 0.31411 | 0.0 | 1.48 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0016375 | 0.0016375 | 0.0016375 | 0.0 | 0.01 Other | | 1.182 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46182 ave 46182 max 46182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46182 Ave neighs/atom = 398.121 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48242 -334.57426 -334.57426 159.92994 -124.33636 -240.88235 845.00854 -334.57426 0 48300 -334.57936 -334.57936 -7.2299846 -8.8366619 -37.528589 24.675297 -334.57936 0 48400 -334.57954 -334.57954 -3.9033349 -7.5770418 -1.5474953 -2.5854677 -334.57954 0 48500 -334.57955 -334.57955 0.064647137 0.86392768 -1.3898191 0.71983287 -334.57955 0 48600 -334.57955 -334.57955 0.061963716 0.36797363 -0.27032097 0.088238484 -334.57955 0 48700 -334.57955 -334.57955 0.006859143 -0.077470066 0.084951969 0.013095526 -334.57955 0 48800 -334.57955 -334.57955 -0.0098947182 0.0041783042 -0.011832129 -0.02203033 -334.57955 0 48900 -334.57955 -334.57955 0.003016657 0.00081048736 0.003453526 0.0047859577 -334.57955 0 49000 -334.57955 -334.57955 -3.7909648e-06 -6.5682623e-06 -5.581277e-06 7.7664503e-07 -334.57955 0 49066 -334.57955 -334.57955 -6.647041e-09 4.5092334e-08 -2.3436264e-08 -4.1597193e-08 -334.57955 0 Loop time of 24.2908 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 = -334.574256708 -334.579549463 -334.579549463 Force two-norm initial, final = 1.10218 8.49946e-11 Force max component initial, final = 1.00888 5.38583e-11 Final line search alpha, max atom move = 1 5.38583e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.314 | 22.314 | 22.314 | 0.0 | 91.86 Neigh | 0.67046 | 0.67046 | 0.67046 | 0.0 | 2.76 Comm | 0.38342 | 0.38342 | 0.38342 | 0.0 | 1.58 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0018547 | 0.0018547 | 0.0018547 | 0.0 | 0.01 Other | | 0.9204 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46332 ave 46332 max 46332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46332 Ave neighs/atom = 399.414 Neighbor list builds = 102 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 : 49066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49066 -334.43166 -334.43166 175.70318 -214.28889 -201.05733 942.45575 -334.43166 0 49100 -334.43747 -334.43747 -96.549316 -137.8153 -154.61566 2.7830082 -334.43747 0 49200 -334.43788 -334.43788 0.1096049 0.55116852 -0.92571831 0.70336449 -334.43788 0 49300 -334.43789 -334.43789 -0.40093572 -0.56487482 -0.11993209 -0.51800025 -334.43789 0 49400 -334.43789 -334.43789 0.060899239 0.12738054 0.15481594 -0.099498765 -334.43789 0 49500 -334.43789 -334.43789 -0.015508459 -0.016840798 -0.017983629 -0.011700951 -334.43789 0 49600 -334.43789 -334.43789 -3.4531756e-06 1.9942402e-05 -1.708384e-05 -1.3218089e-05 -334.43789 0 49655 -334.43789 -334.43789 9.6230543e-08 1.2762767e-07 9.0105777e-08 7.0958183e-08 -334.43789 0 Loop time of 17.284 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 = -334.431655018 -334.437888779 -334.437888779 Force two-norm initial, final = 1.22479 2.6643e-10 Force max component initial, final = 1.1255 1.52491e-10 Final line search alpha, max atom move = 1 1.52491e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.607 | 15.607 | 15.607 | 0.0 | 90.30 Neigh | 0.52071 | 0.52071 | 0.52071 | 0.0 | 3.01 Comm | 0.30658 | 0.30658 | 0.30658 | 0.0 | 1.77 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.021629 | 0.021629 | 0.021629 | 0.0 | 0.13 Other | | 0.8278 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46316 ave 46316 max 46316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46316 Ave neighs/atom = 399.276 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 : 49655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49655 -334.28614 -334.28614 187.235 -258.89317 -165.12497 985.72313 -334.28614 0 49700 -334.29244 -334.29244 11.430823 -23.044675 31.401066 25.936079 -334.29244 0 49800 -334.29272 -334.29272 5.4571902 13.672716 1.9247612 0.77409342 -334.29272 0 49900 -334.29272 -334.29272 0.68849234 0.7152985 -0.03050497 1.3806835 -334.29272 0 50000 -334.29272 -334.29272 0.054938331 0.25594899 -0.16541843 0.074284439 -334.29272 0 50100 -334.29272 -334.29272 0.092810697 0.25053819 0.044026603 -0.016132699 -334.29272 0 50200 -334.29272 -334.29272 -0.13530582 -0.08807664 -0.20449752 -0.11334331 -334.29272 0 50263 -334.29272 -334.29272 -0.00014638242 0.0028472299 0.0062731782 -0.0095595553 -334.29272 0 Loop time of 17.7447 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 = -334.286144766 -334.292724077 -334.292724077 Force two-norm initial, final = 1.28018 2.29583e-05 Force max component initial, final = 1.17749 1.14165e-05 Final line search alpha, max atom move = 1 1.14165e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.103 | 16.103 | 16.103 | 0.0 | 90.75 Neigh | 0.4468 | 0.4468 | 0.4468 | 0.0 | 2.52 Comm | 0.40248 | 0.40248 | 0.40248 | 0.0 | 2.27 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.021692 | 0.021692 | 0.021692 | 0.0 | 0.12 Other | | 0.7701 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46248 ave 46248 max 46248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46248 Ave neighs/atom = 398.69 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 : 50263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50263 -334.14433 -334.14433 203.47342 -282.83504 -121.7442 1014.9995 -334.14433 0 50300 -334.15049 -334.15049 -19.278703 134.82988 -140.70519 -51.960806 -334.15049 0 50400 -334.15082 -334.15082 -3.1608655 -2.0584094 -6.4894645 -0.93472245 -334.15082 0 50500 -334.15084 -334.15084 -0.41091218 -0.28838428 -0.27416923 -0.67018304 -334.15084 0 50600 -334.15084 -334.15084 -0.5860834 -0.40992222 -0.91879785 -0.42953014 -334.15084 0 50700 -334.15084 -334.15084 -0.00093637311 -0.033324753 0.01515326 0.015362374 -334.15084 0 50757 -334.15084 -334.15084 -0.029796308 -0.051841088 -0.032075274 -0.005472563 -334.15084 0 Loop time of 15.0249 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 = -334.144328607 -334.150839174 -334.150839174 Force two-norm initial, final = 1.31205 7.5335e-05 Force max component initial, final = 1.21282 6.19809e-05 Final line search alpha, max atom move = 1 6.19809e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.137 | 13.137 | 13.137 | 0.0 | 87.43 Neigh | 0.8872 | 0.8872 | 0.8872 | 0.0 | 5.90 Comm | 0.2713 | 0.2713 | 0.2713 | 0.0 | 1.81 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.01 Other | | 0.7285 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46214 ave 46214 max 46214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46214 Ave neighs/atom = 398.397 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 : 50757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50757 -334.01204 -334.01204 194.21715 -288.10636 -93.724377 964.48218 -334.01204 0 50800 -334.01759 -334.01759 7.7103823 94.9618 -29.919995 -41.910658 -334.01759 0 50900 -334.01782 -334.01782 0.69476218 5.0407126 -2.554258 -0.40216806 -334.01782 0 51000 -334.01783 -334.01783 -0.6417672 -3.5161026 -3.0428269 4.633628 -334.01783 0 51100 -334.01783 -334.01783 1.0367017 1.8737405 -0.39730295 1.6336674 -334.01783 0 51200 -334.01783 -334.01783 0.66971741 0.47671043 0.5271709 1.0052709 -334.01783 0 51300 -334.01783 -334.01783 0.32395889 0.47688607 0.23354897 0.26144164 -334.01783 0 51400 -334.01783 -334.01783 0.14661535 0.26358415 0.015247506 0.16101438 -334.01783 0 51500 -334.01783 -334.01783 0.018279022 0.011898548 0.024828007 0.018110511 -334.01783 0 51600 -334.01783 -334.01783 0.0046562323 0.01394779 -0.010795963 0.010816869 -334.01783 0 51700 -334.01783 -334.01783 -0.00047403085 0.00063737375 -0.0013445216 -0.00071494469 -334.01783 0 51701 -334.01783 -334.01783 -0.00035713351 -0.00047366086 0.00052900653 -0.0011267462 -334.01783 0 Loop time of 27.2897 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.012035822 -334.017832693 -334.017832693 Force two-norm initial, final = 1.24998 1.75049e-06 Force max component initial, final = 1.15284 1.34655e-06 Final line search alpha, max atom move = 1 1.34655e-06 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.753 | 24.753 | 24.753 | 0.0 | 90.71 Neigh | 0.6148 | 0.6148 | 0.6148 | 0.0 | 2.25 Comm | 0.53784 | 0.53784 | 0.53784 | 0.0 | 1.97 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0021064 | 0.0021064 | 0.0021064 | 0.0 | 0.01 Other | | 1.381 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46188 ave 46188 max 46188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46188 Ave neighs/atom = 398.172 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 : 51701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51701 -333.89313 -333.89313 172.21952 -280.85023 -74.398267 871.90707 -333.89313 0 51800 -333.89776 -333.89776 0.13586055 0.19018461 -0.13263538 0.35003243 -333.89776 0 51900 -333.89777 -333.89777 -0.13308512 0.21329541 0.043865537 -0.65641632 -333.89777 0 52000 -333.89777 -333.89777 -0.0030258551 -0.07367802 0.33516914 -0.27056869 -333.89777 0 52100 -333.89777 -333.89777 -3.5783374e-05 -3.6845846e-06 -4.3665138e-05 -6.0000399e-05 -333.89777 0 52200 -333.89777 -333.89777 -9.2236327e-07 -1.5222461e-06 -2.6907824e-06 1.4459388e-06 -333.89777 0 52300 -333.89777 -333.89777 -5.5235347e-08 -9.3864894e-08 -7.0078072e-08 -1.7630763e-09 -333.89777 0 52322 -333.89777 -333.89777 -1.3970632e-08 1.9124074e-08 1.373105e-08 -7.4767019e-08 -333.89777 0 Loop time of 17.9235 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 = -333.893126539 -333.897767122 -333.897767122 Force two-norm initial, final = 1.13636 9.45867e-11 Force max component initial, final = 1.04254 8.93857e-11 Final line search alpha, max atom move = 1 8.93857e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.167 | 16.167 | 16.167 | 0.0 | 90.20 Neigh | 0.62768 | 0.62768 | 0.62768 | 0.0 | 3.50 Comm | 0.1948 | 0.1948 | 0.1948 | 0.0 | 1.09 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.017681 | 0.017681 | 0.017681 | 0.0 | 0.10 Other | | 0.916 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46156 ave 46156 max 46156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46156 Ave neighs/atom = 397.897 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 : 52322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52322 -333.78994 -333.78994 141.50531 -269.14082 -58.452885 752.10962 -333.78994 0 52400 -333.79338 -333.79338 -6.9038828 -10.874501 -2.2313329 -7.6058142 -333.79338 0 52500 -333.79339 -333.79339 1.0248738 3.5042516 0.33908885 -0.76871908 -333.79339 0 52600 -333.7934 -333.7934 -0.36987608 -0.32145001 0.41470182 -1.20288 -333.7934 0 52700 -333.7934 -333.7934 0.097370973 0.028590128 -0.52406531 0.7875881 -333.7934 0 52751 -333.7934 -333.7934 -0.0044084192 -0.0095915271 -0.012805748 0.009172017 -333.7934 0 Loop time of 12.5105 on 1 procs for 429 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.789938812 -333.793399283 -333.793399283 Force two-norm initial, final = 0.990242 5.72564e-05 Force max component initial, final = 0.89956 1.62182e-05 Final line search alpha, max atom move = 1 1.62182e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.424 | 11.424 | 11.424 | 0.0 | 91.32 Neigh | 0.46347 | 0.46347 | 0.46347 | 0.0 | 3.70 Comm | 0.12131 | 0.12131 | 0.12131 | 0.0 | 0.97 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.01 Other | | 0.5003 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46149 ave 46149 max 46149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46149 Ave neighs/atom = 397.836 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 : 52751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52751 -333.70475 -333.70475 120.92479 -225.91808 -39.494528 628.18698 -333.70475 0 52800 -333.70704 -333.70704 -9.7690219 17.692328 -97.350325 50.350932 -333.70704 0 52900 -333.70713 -333.70713 -0.094451871 0.27851223 0.04784507 -0.60971292 -333.70713 0 53000 -333.70713 -333.70713 -1.0306703 -0.29012517 -1.045323 -1.7565628 -333.70713 0 53100 -333.70713 -333.70713 -0.20382524 -0.090109627 -0.04453304 -0.47683306 -333.70713 0 53200 -333.70713 -333.70713 0.054311761 0.017933322 0.077777053 0.067224909 -333.70713 0 53300 -333.70713 -333.70713 -0.00038875608 -0.00039029816 -0.00020021224 -0.00057575783 -333.70713 0 53400 -333.70713 -333.70713 6.8259612e-06 -4.2026458e-05 1.9146627e-05 4.3357714e-05 -333.70713 0 53500 -333.70713 -333.70713 2.2699172e-06 6.7203985e-06 -1.4719917e-06 1.5613447e-06 -333.70713 0 53587 -333.70713 -333.70713 2.5461917e-08 4.2734095e-08 4.4834908e-09 2.9168164e-08 -333.70713 0 Loop time of 25.249 on 1 procs for 836 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 = -333.704751775 -333.707126598 -333.707126598 Force two-norm initial, final = 0.826471 6.73494e-11 Force max component initial, final = 0.751531 5.11435e-11 Final line search alpha, max atom move = 1 5.11435e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.197 | 23.197 | 23.197 | 0.0 | 91.87 Neigh | 0.55074 | 0.55074 | 0.55074 | 0.0 | 2.18 Comm | 0.51323 | 0.51323 | 0.51323 | 0.0 | 2.03 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.0018549 | 0.0018549 | 0.0018549 | 0.0 | 0.01 Other | | 0.9862 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46140 ave 46140 max 46140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46140 Ave neighs/atom = 397.759 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 : 53587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53587 -333.63919 -333.63919 97.788304 -179.97822 -21.61707 494.9602 -333.63919 0 53600 -333.64037 -333.64037 49.039944 97.469122 99.685813 -50.035103 -333.64037 0 53700 -333.64063 -333.64063 2.4643586 0.93989449 7.3418278 -0.88864657 -333.64063 0 53800 -333.64063 -333.64063 -0.89444894 -1.7247278 -0.34669883 -0.61192023 -333.64063 0 53900 -333.64063 -333.64063 0.11396391 -0.17349576 0.2629586 0.25242888 -333.64063 0 53966 -333.64063 -333.64063 0.0023096042 0.00012606919 0.0055865553 0.0012161883 -333.64063 0 Loop time of 11.596 on 1 procs for 379 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 = -333.639190792 -333.640630554 -333.640630554 Force two-norm initial, final = 0.650718 1.52452e-05 Force max component initial, final = 0.592272 6.68575e-06 Final line search alpha, max atom move = 1 6.68575e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.381 | 10.381 | 10.381 | 0.0 | 89.52 Neigh | 0.4069 | 0.4069 | 0.4069 | 0.0 | 3.51 Comm | 0.12873 | 0.12873 | 0.12873 | 0.0 | 1.11 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.01 Other | | 0.6783 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 397.69 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 : 53966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53966 -333.59426 -333.59426 61.134672 -136.02294 -16.398063 335.82502 -333.59426 0 54000 -333.5949 -333.5949 -9.4398567 -8.8520494 -11.213579 -8.2539413 -333.5949 0 54100 -333.59494 -333.59494 -2.4003717 4.2739992 -3.2482547 -8.2268595 -333.59494 0 54200 -333.59495 -333.59495 2.1758796 0.78918545 1.2784698 4.4599836 -333.59495 0 54300 -333.59495 -333.59495 0.80917378 0.79122068 1.5376213 0.098679379 -333.59495 0 54400 -333.59495 -333.59495 0.20395548 0.48163148 0.02734797 0.10288698 -333.59495 0 54463 -333.59495 -333.59495 -0.017080787 -0.016500588 -0.011079213 -0.02366256 -333.59495 0 Loop time of 15.2363 on 1 procs for 497 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 = -333.594263863 -333.594948758 -333.594948758 Force two-norm initial, final = 0.447672 6.077e-05 Force max component initial, final = 0.401922 2.83185e-05 Final line search alpha, max atom move = 1 2.83185e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.702 | 13.702 | 13.702 | 0.0 | 89.93 Neigh | 0.39864 | 0.39864 | 0.39864 | 0.0 | 2.62 Comm | 0.32999 | 0.32999 | 0.32999 | 0.0 | 2.17 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.021711 | 0.021711 | 0.021711 | 0.0 | 0.14 Other | | 0.7839 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 397.552 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 : 54463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54463 -333.57052 -333.57052 32.21751 -75.484907 -7.1984972 179.33593 -333.57052 0 54500 -333.57071 -333.57071 -8.4136416 -11.699105 -13.360862 -0.1809573 -333.57071 0 54600 -333.57072 -333.57072 0.29744329 -0.11475711 0.70000266 0.30708431 -333.57072 0 54700 -333.57072 -333.57072 -0.17313007 -0.52687367 -0.059873924 0.067357373 -333.57072 0 54800 -333.57072 -333.57072 -0.089275259 0.11551501 -0.051101275 -0.33223951 -333.57072 0 54900 -333.57072 -333.57072 -0.0032266156 -0.0076512434 -0.0051647293 0.0031361259 -333.57072 0 55000 -333.57072 -333.57072 -0.00056054271 -0.00019313198 -0.0009713885 -0.00051710765 -333.57072 0 55100 -333.57072 -333.57072 -1.1018467e-06 -1.3975567e-06 2.0723649e-06 -3.9803481e-06 -333.57072 0 55200 -333.57072 -333.57072 5.9466243e-09 -1.3558404e-06 -5.2376832e-07 1.8974486e-06 -333.57072 0 55294 -333.57072 -333.57072 -1.0825437e-08 -1.837007e-08 -6.1148394e-09 -7.9914008e-09 -333.57072 0 Loop time of 24.8751 on 1 procs for 831 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 = -333.570520248 -333.570717424 -333.570717424 Force two-norm initial, final = 0.24047 3.1883e-11 Force max component initial, final = 0.214658 2.19906e-11 Final line search alpha, max atom move = 1 2.19906e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.93 | 22.93 | 22.93 | 0.0 | 92.18 Neigh | 0.26084 | 0.26084 | 0.26084 | 0.0 | 1.05 Comm | 0.47154 | 0.47154 | 0.47154 | 0.0 | 1.90 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.042572 | 0.042572 | 0.042572 | 0.0 | 0.17 Other | | 1.17 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46120 ave 46120 max 46120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46120 Ave neighs/atom = 397.586 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 : 55294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55294 -333.56815 -333.56815 3.383467 -11.741817 3.3195721 18.572646 -333.56815 0 55300 -333.56816 -333.56816 2.7809854 2.3396026 6.7661831 -0.76282965 -333.56816 0 55400 -333.56817 -333.56817 -0.050551628 0.66597244 -2.0081462 1.1905189 -333.56817 0 55500 -333.56817 -333.56817 -1.0791709 -0.89898803 0.081642812 -2.4201674 -333.56817 0 55600 -333.56817 -333.56817 -0.10594929 -0.21016419 -0.18729528 0.079611599 -333.56817 0 55700 -333.56817 -333.56817 -0.14791254 -0.18027115 -0.13138926 -0.13207721 -333.56817 0 55800 -333.56817 -333.56817 -0.00060807307 -0.0024625654 -0.0019763219 0.0026146681 -333.56817 0 55834 -333.56817 -333.56817 0.00016938777 1.8256681e-05 0.00029032154 0.00019958511 -333.56817 0 Loop time of 15.9975 on 1 procs for 540 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.568149683 -333.568167617 -333.568167617 Force two-norm initial, final = 0.03117 7.81201e-07 Force max component initial, final = 0.0222321 3.47525e-07 Final line search alpha, max atom move = 1 3.47525e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.672 | 14.672 | 14.672 | 0.0 | 91.71 Neigh | 0.090649 | 0.090649 | 0.090649 | 0.0 | 0.57 Comm | 0.38957 | 0.38957 | 0.38957 | 0.0 | 2.44 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.021585 | 0.021585 | 0.021585 | 0.0 | 0.13 Other | | 0.8237 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 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 : 55834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55834 -333.58724 -333.58724 -25.322894 55.235707 6.7967498 -138.00114 -333.58724 0 55900 -333.58737 -333.58737 -1.9237265 -6.4169576 1.2077914 -0.56201335 -333.58737 0 56000 -333.58737 -333.58737 1.1231957 0.23600664 0.44159229 2.691988 -333.58737 0 56100 -333.58737 -333.58737 0.0010310574 -0.090750086 0.10234211 -0.0084988557 -333.58737 0 56200 -333.58737 -333.58737 -0.095621902 -0.071688151 -0.16986611 -0.045311448 -333.58737 0 56300 -333.58737 -333.58737 1.4065349e-05 -0.001054173 -0.0031651323 0.0042615013 -333.58737 0 56353 -333.58737 -333.58737 -0.00012309466 -1.6604524e-05 0.00072135682 -0.0010740363 -333.58737 0 Loop time of 15.5916 on 1 procs for 519 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.587244607 -333.587371107 -333.587371107 Force two-norm initial, final = 0.184208 3.09574e-06 Force max component initial, final = 0.165193 1.28569e-06 Final line search alpha, max atom move = 1 1.28569e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.096 | 14.096 | 14.096 | 0.0 | 90.41 Neigh | 0.39767 | 0.39767 | 0.39767 | 0.0 | 2.55 Comm | 0.23948 | 0.23948 | 0.23948 | 0.0 | 1.54 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.01 Other | | 0.857 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 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 : 56353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56353 -333.62752 -333.62752 -58.314594 102.85432 20.611805 -298.40991 -333.62752 0 56400 -333.62802 -333.62802 -13.925694 -6.3539806 -37.381954 1.9588522 -333.62802 0 56500 -333.62805 -333.62805 1.7722044 4.2097349 -0.94532909 2.0522073 -333.62805 0 56600 -333.62805 -333.62805 -0.48499977 0.34408789 1.0883917 -2.8874789 -333.62805 0 56700 -333.62805 -333.62805 -0.26993982 -0.90330437 -0.092654122 0.18613902 -333.62805 0 56800 -333.62806 -333.62806 -0.027078534 -0.021435556 -0.023848336 -0.035951709 -333.62806 0 56900 -333.62806 -333.62806 -0.023063126 -0.0031145997 0.0069221376 -0.072996915 -333.62806 0 57000 -333.62806 -333.62806 -0.010916853 0.0026178568 -0.02087286 -0.014495557 -333.62806 0 57100 -333.62806 -333.62806 -5.261982e-06 -1.4484093e-06 -2.6660658e-06 -1.1671471e-05 -333.62806 0 57200 -333.62806 -333.62806 -1.1571904e-08 -1.4928054e-07 -2.3527322e-07 3.4983805e-07 -333.62806 0 57300 -333.62806 -333.62806 -6.615475e-09 4.9589819e-09 -1.8108555e-08 -6.6968517e-09 -333.62806 0 57352 -333.62806 -333.62806 -8.5038978e-09 -1.6844756e-08 -2.6021717e-09 -6.0647656e-09 -333.62806 0 Loop time of 30.1076 on 1 procs for 999 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 = -333.627520565 -333.628055017 -333.628055017 Force two-norm initial, final = 0.390488 2.61253e-11 Force max component initial, final = 0.357192 2.01595e-11 Final line search alpha, max atom move = 1 2.01595e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.392 | 27.392 | 27.392 | 0.0 | 90.98 Neigh | 0.64668 | 0.64668 | 0.64668 | 0.0 | 2.15 Comm | 0.63385 | 0.63385 | 0.63385 | 0.0 | 2.11 Output | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.00 Modify | 0.022653 | 0.022653 | 0.022653 | 0.0 | 0.08 Other | | 1.412 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46109 ave 46109 max 46109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46109 Ave neighs/atom = 397.491 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 : 57352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57352 -333.68864 -333.68864 -83.71243 156.48061 29.478073 -437.09597 -333.68864 0 57400 -333.68975 -333.68975 7.3288538 -24.450796 30.905376 15.531981 -333.68975 0 57500 -333.68983 -333.68983 -0.72478803 -0.59885213 -1.4131816 -0.16233037 -333.68983 0 57600 -333.68984 -333.68984 -0.18083709 -0.23375098 -0.55126205 0.24250176 -333.68984 0 57700 -333.68984 -333.68984 0.16663408 0.14091159 0.20065517 0.15833547 -333.68984 0 57800 -333.68984 -333.68984 -0.089395818 -0.12522742 -0.12307088 -0.019889154 -333.68984 0 57900 -333.68984 -333.68984 -0.0090982449 -0.04079381 0.010276744 0.0032223316 -333.68984 0 57946 -333.68984 -333.68984 0.0018724847 0.0016422416 0.0048085108 -0.0008332984 -333.68984 0 Loop time of 18.3644 on 1 procs for 594 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 = -333.688641594 -333.689837002 -333.689837002 Force two-norm initial, final = 0.574725 1.09448e-05 Force max component initial, final = 0.52314 5.7544e-06 Final line search alpha, max atom move = 1 5.7544e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.163 | 16.163 | 16.163 | 0.0 | 88.01 Neigh | 0.77733 | 0.77733 | 0.77733 | 0.0 | 4.23 Comm | 0.4263 | 0.4263 | 0.4263 | 0.0 | 2.32 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.0013394 | 0.0013394 | 0.0013394 | 0.0 | 0.01 Other | | 0.9965 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 57946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57946 -333.7697 -333.7697 -103.87166 207.13926 47.040519 -565.79475 -333.7697 0 58000 -333.77162 -333.77162 -11.8299 -2.6210671 -19.835332 -13.033302 -333.77162 0 58100 -333.77174 -333.77174 3.0178356 4.8116976 0.25623151 3.9855777 -333.77174 0 58200 -333.77174 -333.77174 1.3881443 -1.0782195 3.1023135 2.1403388 -333.77174 0 58300 -333.77175 -333.77175 -0.28030201 -0.33818396 -0.19838625 -0.30433584 -333.77175 0 58400 -333.77175 -333.77175 -0.019166607 -0.031784883 -0.024415623 -0.0012993142 -333.77175 0 58456 -333.77175 -333.77175 0.0012896023 -0.0038142217 -0.0040349027 0.011717931 -333.77175 0 Loop time of 15.6151 on 1 procs for 510 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 = -333.769699936 -333.771746064 -333.771746064 Force two-norm initial, final = 0.746828 1.57118e-05 Force max component initial, final = 0.677065 1.40237e-05 Final line search alpha, max atom move = 1 1.40237e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.104 | 14.104 | 14.104 | 0.0 | 90.32 Neigh | 0.577 | 0.577 | 0.577 | 0.0 | 3.70 Comm | 0.24457 | 0.24457 | 0.24457 | 0.0 | 1.57 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.01 Other | | 0.6881 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46089 ave 46089 max 46089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46089 Ave neighs/atom = 397.319 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 : 58456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58456 -333.86921 -333.86921 -119.67619 257.3661 56.6151 -673.00977 -333.86921 0 58500 -333.872 -333.872 -11.947287 -10.836432 8.5495135 -33.554941 -333.872 0 58600 -333.87223 -333.87223 2.0155315 -9.9567657 7.0123916 8.9909686 -333.87223 0 58700 -333.87223 -333.87223 -0.65277519 0.21628232 0.26085995 -2.4354678 -333.87223 0 58800 -333.87223 -333.87223 -0.66949812 -0.42904563 -0.55527886 -1.0241699 -333.87223 0 58900 -333.87223 -333.87223 -0.45555968 -0.0068403717 -0.46036488 -0.89947379 -333.87223 0 59000 -333.87223 -333.87223 -0.01695317 -0.0061534727 -0.029414686 -0.01529135 -333.87223 0 59100 -333.87223 -333.87223 -0.0030522713 0.00014429151 -0.0019130687 -0.0073880365 -333.87223 0 59200 -333.87223 -333.87223 -0.00015639805 0.00071263568 0.000808747 -0.0019905768 -333.87223 0 59262 -333.87223 -333.87223 5.9962129e-09 6.6136401e-09 1.371364e-08 -2.3386418e-09 -333.87223 0 Loop time of 24.8461 on 1 procs for 806 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.86920927 -333.872232858 -333.872232858 Force two-norm initial, final = 0.893788 4.01476e-10 Force max component initial, final = 0.805204 9.63856e-11 Final line search alpha, max atom move = 1 9.63856e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.35 | 22.35 | 22.35 | 0.0 | 89.95 Neigh | 1.0335 | 1.0335 | 1.0335 | 0.0 | 4.16 Comm | 0.44305 | 0.44305 | 0.44305 | 0.0 | 1.78 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0018547 | 0.0018547 | 0.0018547 | 0.0 | 0.01 Other | | 1.017 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46052 ave 46052 max 46052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46052 Ave neighs/atom = 397 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59262 -333.98525 -333.98525 -146.37762 277.72705 70.742565 -787.60246 -333.98525 0 59300 -333.98894 -333.98894 27.022968 64.822603 -33.639829 49.886128 -333.98894 0 59400 -333.98931 -333.98931 8.2475344 20.017425 2.3994597 2.3257188 -333.98931 0 59500 -333.98935 -333.98935 -0.83698439 -2.7042776 4.4273411 -4.2340166 -333.98935 0 59600 -333.98937 -333.98937 -0.57991782 -0.90665458 0.85370101 -1.6867999 -333.98937 0 59700 -333.98937 -333.98937 0.062531627 0.087174514 0.064064298 0.036356071 -333.98937 0 59800 -333.98937 -333.98937 0.0051139733 -0.01218477 0.01322376 0.014302931 -333.98937 0 59900 -333.98937 -333.98937 0.00038991711 0.00056499897 0.0004032834 0.00020146896 -333.98937 0 60000 -333.98937 -333.98937 -5.4571548e-05 -7.9724654e-05 -3.010533e-05 -5.3884659e-05 -333.98937 0 60060 -333.98937 -333.98937 4.8964922e-09 -6.3581488e-08 3.7622377e-08 4.0648587e-08 -333.98937 0 Loop time of 24.8377 on 1 procs for 798 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 = -333.985250728 -333.989367194 -333.989367194 Force two-norm initial, final = 1.03591 1.1128e-10 Force max component initial, final = 0.942086 7.6016e-11 Final line search alpha, max atom move = 1 7.6016e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.313 | 22.313 | 22.313 | 0.0 | 89.84 Neigh | 1.0072 | 1.0072 | 1.0072 | 0.0 | 4.05 Comm | 0.53351 | 0.53351 | 0.53351 | 0.0 | 2.15 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0018766 | 0.0018766 | 0.0018766 | 0.0 | 0.01 Other | | 0.9818 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46096 ave 46096 max 46096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46096 Ave neighs/atom = 397.379 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 : 60060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60060 -334.11491 -334.11491 -165.03221 288.59829 86.953571 -870.64849 -334.11491 0 60100 -334.11958 -334.11958 -6.8571087 -19.949457 30.413353 -31.035222 -334.11958 0 60200 -334.12007 -334.12007 8.8989177 16.685311 5.4313633 4.5800791 -334.12007 0 60300 -334.12009 -334.12009 -0.91984768 -1.3496964 -0.68612115 -0.72372547 -334.12009 0 60400 -334.12009 -334.12009 -0.79113623 -1.2321532 -0.71149695 -0.42975859 -334.12009 0 60500 -334.12009 -334.12009 -0.020598354 -0.29610892 0.2827999 -0.048486039 -334.12009 0 60600 -334.12009 -334.12009 -0.0057829197 -0.010427859 -0.021950039 0.015029139 -334.12009 0 60700 -334.12009 -334.12009 -0.00013027671 3.6748124e-05 -0.00026008995 -0.00016748831 -334.12009 0 60800 -334.12009 -334.12009 3.1280124e-06 3.3218728e-06 4.4279592e-06 1.6342052e-06 -334.12009 0 60900 -334.12009 -334.12009 -8.997894e-10 -3.4823996e-09 5.8083998e-09 -5.0253684e-09 -334.12009 0 61000 -334.12009 -334.12009 -2.769502e-09 -2.91481e-09 -1.9716351e-09 -3.4220607e-09 -334.12009 0 61100 -334.12009 -334.12009 3.0714692e-09 7.1350438e-09 5.6799597e-09 -3.6005958e-09 -334.12009 0 61200 -334.12009 -334.12009 2.0933132e-09 3.1514565e-10 5.9243183e-09 4.0475583e-11 -334.12009 0 61294 -334.12009 -334.12009 1.3313495e-09 3.0595661e-09 2.582897e-09 -1.6484147e-09 -334.12009 0 Loop time of 37.4152 on 1 procs for 1234 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 = -334.114907814 -334.120087354 -334.120087354 Force two-norm initial, final = 1.13904 5.53403e-12 Force max component initial, final = 1.04114 3.65668e-12 Final line search alpha, max atom move = 1 3.65668e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.183 | 34.183 | 34.183 | 0.0 | 91.36 Neigh | 0.69147 | 0.69147 | 0.69147 | 0.0 | 1.85 Comm | 0.62228 | 0.62228 | 0.62228 | 0.0 | 1.66 Output | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.00 Modify | 0.0027909 | 0.0027909 | 0.0027909 | 0.0 | 0.01 Other | | 1.915 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46080 ave 46080 max 46080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46080 Ave neighs/atom = 397.241 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 : 61294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61294 -334.25482 -334.25482 -174.24295 283.13262 104.45143 -910.3129 -334.25482 0 61300 -334.25863 -334.25863 -81.922962 -133.43808 -139.2491 26.918291 -334.25863 0 61400 -334.26062 -334.26062 19.430114 4.6772101 75.811587 -22.198455 -334.26062 0 61500 -334.26069 -334.26069 -3.3805496 -3.6006108 -3.9900535 -2.5509845 -334.26069 0 61600 -334.26069 -334.26069 1.2718859 1.1762483 0.27676154 2.3626478 -334.26069 0 61700 -334.26069 -334.26069 0.053489355 0.083169965 0.072932404 0.0043656951 -334.26069 0 61800 -334.26069 -334.26069 0.047630731 0.018233032 0.062181938 0.062477223 -334.26069 0 61900 -334.26069 -334.26069 0.00056323945 0.00087096763 0.00019982017 0.00061893054 -334.26069 0 61917 -334.26069 -334.26069 -0.00049201351 -0.00029902896 0.0001199672 -0.0012969788 -334.26069 0 Loop time of 19.2526 on 1 procs for 623 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 = -334.254817112 -334.260691706 -334.260691706 Force two-norm initial, final = 1.18689 2.13804e-06 Force max component initial, final = 1.08823 1.5508e-06 Final line search alpha, max atom move = 1 1.5508e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.754 | 16.754 | 16.754 | 0.0 | 87.02 Neigh | 1.0493 | 1.0493 | 1.0493 | 0.0 | 5.45 Comm | 0.4591 | 0.4591 | 0.4591 | 0.0 | 2.38 Output | 0.020819 | 0.020819 | 0.020819 | 0.0 | 0.11 Modify | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 0.01 Other | | 0.9681 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46148 ave 46148 max 46148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46148 Ave neighs/atom = 397.828 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 : 61917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61917 -334.39965 -334.39965 -186.9058 236.28341 140.53909 -937.5399 -334.39965 0 62000 -334.40579 -334.40579 9.4792054 46.282537 8.2249705 -26.069892 -334.40579 0 62100 -334.40589 -334.40589 -4.5402654 -15.346238 1.6154118 0.11003019 -334.40589 0 62200 -334.40591 -334.40591 0.13813479 -0.68314802 1.6705716 -0.57301922 -334.40591 0 62300 -334.40591 -334.40591 0.33953704 0.83244402 -0.47732258 0.66348969 -334.40591 0 62400 -334.40591 -334.40591 -0.021594337 0.0020974566 -0.0050826503 -0.061797819 -334.40591 0 62500 -334.40591 -334.40591 -0.03013108 -0.031937343 -0.031538555 -0.026917341 -334.40591 0 62600 -334.40591 -334.40591 -0.011420028 -0.016009748 -0.016192147 -0.0020581895 -334.40591 0 62700 -334.40591 -334.40591 -0.0003631695 -0.00026420274 -0.0004570845 -0.00036822125 -334.40591 0 62800 -334.40591 -334.40591 -4.2460527e-05 -5.4366529e-05 -7.005433e-05 -2.9607202e-06 -334.40591 0 62900 -334.40591 -334.40591 9.8827214e-08 6.8962804e-08 1.1877009e-07 1.0874875e-07 -334.40591 0 62905 -334.40591 -334.40591 1.3732377e-09 1.19997e-08 -4.0801462e-09 -3.7998413e-09 -334.40591 0 Loop time of 30.4414 on 1 procs for 988 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 = -334.399649295 -334.405905644 -334.405905644 Force two-norm initial, final = 1.20941 9.9381e-11 Force max component initial, final = 1.12042 1.91007e-11 Final line search alpha, max atom move = 1 1.91007e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.456 | 27.456 | 27.456 | 0.0 | 90.19 Neigh | 1.0629 | 1.0629 | 1.0629 | 0.0 | 3.49 Comm | 0.5594 | 0.5594 | 0.5594 | 0.0 | 1.84 Output | 0.02139 | 0.02139 | 0.02139 | 0.0 | 0.07 Modify | 0.0022552 | 0.0022552 | 0.0022552 | 0.0 | 0.01 Other | | 1.339 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46229 ave 46229 max 46229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46229 Ave neighs/atom = 398.526 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62905 -334.54322 -334.54322 -174.74298 207.78593 169.57997 -901.59484 -334.54322 0 63000 -334.54925 -334.54925 -44.240899 -55.415937 14.707306 -92.014067 -334.54925 0 63100 -334.54928 -334.54928 -0.65648236 0.65464762 -2.276765 -0.34732971 -334.54928 0 63200 -334.54928 -334.54928 0.00042679936 -0.032227136 0.063459673 -0.029952139 -334.54928 0 63268 -334.54928 -334.54928 0.00092702065 -0.0018964282 -0.012976917 0.017654407 -334.54928 0 Loop time of 11.5108 on 1 procs for 363 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 = -334.543222234 -334.549276229 -334.549276229 Force two-norm initial, final = 1.16552 2.64358e-05 Force max component initial, final = 1.07713 2.10971e-05 Final line search alpha, max atom move = 1 2.10971e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.051 | 10.051 | 10.051 | 0.0 | 87.32 Neigh | 0.60617 | 0.60617 | 0.60617 | 0.0 | 5.27 Comm | 0.2794 | 0.2794 | 0.2794 | 0.0 | 2.43 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.01 Other | | 0.5733 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46221 ave 46221 max 46221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46221 Ave neighs/atom = 398.457 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 : 63268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63268 -334.67836 -334.67836 -169.90933 125.0214 200.68361 -835.433 -334.67836 0 63300 -334.68319 -334.68319 -40.192588 -26.003915 -75.001161 -19.572688 -334.68319 0 63400 -334.68362 -334.68362 -22.48266 -21.888813 -12.036789 -33.522377 -334.68362 0 63500 -334.68371 -334.68371 -0.70041151 0.12223875 -0.68741244 -1.5360609 -334.68371 0 63600 -334.68371 -334.68371 -0.97625345 -1.8413983 0.48441661 -1.5717787 -334.68371 0 63700 -334.68371 -334.68371 -0.05633164 -0.075432184 -0.040942664 -0.052620073 -334.68371 0 63786 -334.68371 -334.68371 -0.00022776756 -0.00058622408 -0.00036830067 0.00027122207 -334.68371 0 Loop time of 17.048 on 1 procs for 518 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.678363136 -334.683708151 -334.683708151 Force two-norm initial, final = 1.07652 4.95612e-06 Force max component initial, final = 0.9978 1.27184e-06 Final line search alpha, max atom move = 1 1.27184e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.547 | 14.547 | 14.547 | 0.0 | 85.33 Neigh | 1.5468 | 1.5468 | 1.5468 | 0.0 | 9.07 Comm | 0.33022 | 0.33022 | 0.33022 | 0.0 | 1.94 Output | 0.021197 | 0.021197 | 0.021197 | 0.0 | 0.12 Modify | 0.021499 | 0.021499 | 0.021499 | 0.0 | 0.13 Other | | 0.5813 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46018 ave 46018 max 46018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46018 Ave neighs/atom = 396.707 Neighbor list builds = 168 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63786 -334.79756 -334.79756 -147.84615 34.156619 245.2227 -722.91777 -334.79756 0 63800 -334.80074 -334.80074 149.99955 11.473483 271.15904 167.36614 -334.80074 0 63900 -334.80168 -334.80168 -1.9821735 3.4296304 -2.2043237 -7.1718273 -334.80168 0 64000 -334.80169 -334.80169 0.16497707 0.024913747 -0.022695994 0.49271345 -334.80169 0 64100 -334.80169 -334.80169 0.018391879 0.023241141 0.17576006 -0.14382557 -334.80169 0 64200 -334.80169 -334.80169 0.020612962 0.053042785 -0.024269946 0.033066046 -334.80169 0 64300 -334.80169 -334.80169 -0.00013140792 -0.0050473145 0.006205245 -0.0015521543 -334.80169 0 64400 -334.80169 -334.80169 3.5088976e-07 5.6080441e-06 2.92262e-06 -7.4779948e-06 -334.80169 0 64500 -334.80169 -334.80169 4.1677645e-08 3.3892385e-06 -3.8441516e-06 5.799461e-07 -334.80169 0 64600 -334.80169 -334.80169 -3.3296278e-10 -5.1087464e-09 2.1864613e-09 1.9233967e-09 -334.80169 0 64630 -334.80169 -334.80169 -4.0502994e-09 1.7832226e-08 -2.9191508e-08 -7.9161658e-10 -334.80169 0 Loop time of 25.7622 on 1 procs for 844 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 = -334.797560079 -334.801691984 -334.801691984 Force two-norm initial, final = 0.946942 4.12596e-11 Force max component initial, final = 0.863189 3.48423e-11 Final line search alpha, max atom move = 1 3.48423e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.183 | 23.183 | 23.183 | 0.0 | 89.99 Neigh | 0.98375 | 0.98375 | 0.98375 | 0.0 | 3.82 Comm | 0.38796 | 0.38796 | 0.38796 | 0.0 | 1.51 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0018716 | 0.0018716 | 0.0018716 | 0.0 | 0.01 Other | | 1.206 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46022 ave 46022 max 46022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46022 Ave neighs/atom = 396.741 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 : 64630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64630 -334.89388 -334.89388 -116.46408 -65.368352 290.61822 -574.64212 -334.89388 0 64700 -334.89648 -334.89648 21.263183 3.5874886 35.068322 25.133739 -334.89648 0 64800 -334.89659 -334.89659 0.19913547 1.3383819 -0.95855276 0.21757726 -334.89659 0 64900 -334.89659 -334.89659 -0.13795852 -1.7860679 0.72935409 0.64283822 -334.89659 0 65000 -334.89659 -334.89659 -0.034095321 0.0030426989 -0.0094729858 -0.095855677 -334.89659 0 65100 -334.89659 -334.89659 -0.055477217 -0.12018539 0.00013660287 -0.046382866 -334.89659 0 65200 -334.89659 -334.89659 -0.019284177 -0.02675604 0.0016407496 -0.032737239 -334.89659 0 65300 -334.89659 -334.89659 -0.00056903498 0.00037286045 0.00037685105 -0.0024568165 -334.89659 0 65400 -334.89659 -334.89659 -2.3632731e-06 0.00042421268 -0.00036885082 -6.2451672e-05 -334.89659 0 65500 -334.89659 -334.89659 4.9893396e-09 -9.5852041e-09 2.0876027e-08 3.6771961e-09 -334.89659 0 65600 -334.89659 -334.89659 -1.8524672e-09 -3.2726236e-09 -2.7994207e-08 2.5709429e-08 -334.89659 0 65663 -334.89659 -334.89659 -1.3136226e-10 3.7754055e-09 -3.4289142e-09 -7.4057805e-10 -334.89659 0 Loop time of 31.461 on 1 procs for 1033 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 = -334.893880278 -334.89658961 -334.89658961 Force two-norm initial, final = 0.799201 6.36429e-12 Force max component initial, final = 0.685992 4.50635e-12 Final line search alpha, max atom move = 1 4.50635e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.82 | 28.82 | 28.82 | 0.0 | 91.61 Neigh | 0.77474 | 0.77474 | 0.77474 | 0.0 | 2.46 Comm | 0.61589 | 0.61589 | 0.61589 | 0.0 | 1.96 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.00 Modify | 0.022826 | 0.022826 | 0.022826 | 0.0 | 0.07 Other | | 1.227 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46010 ave 46010 max 46010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46010 Ave neighs/atom = 396.638 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 : 65663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65663 -334.96236 -334.96236 -77.929294 -161.32149 329.9009 -402.36729 -334.96236 0 65700 -334.9637 -334.9637 -28.909453 -45.067762 11.806294 -53.46689 -334.9637 0 65800 -334.96377 -334.96377 -0.35588764 -3.5027491 3.9175552 -1.482469 -334.96377 0 65900 -334.96377 -334.96377 -1.8289773 -2.9253514 -2.6229088 0.061328229 -334.96377 0 66000 -334.96378 -334.96378 0.029249455 -0.65805552 0.95333408 -0.2075302 -334.96378 0 66100 -334.96378 -334.96378 0.25332967 -0.14528226 0.1800777 0.72519356 -334.96378 0 66200 -334.96378 -334.96378 0.0058806106 0.0028051505 -0.014115379 0.028952061 -334.96378 0 66237 -334.96378 -334.96378 0.00041468268 -0.0012208823 0.0005029443 0.001961986 -334.96378 0 Loop time of 17.6458 on 1 procs for 574 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 = -334.962356839 -334.963775733 -334.963775733 Force two-norm initial, final = 0.666254 2.86372e-06 Force max component initial, final = 0.480255 2.34216e-06 Final line search alpha, max atom move = 1 2.34216e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.725 | 15.725 | 15.725 | 0.0 | 89.11 Neigh | 0.63911 | 0.63911 | 0.63911 | 0.0 | 3.62 Comm | 0.33863 | 0.33863 | 0.33863 | 0.0 | 1.92 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.021701 | 0.021701 | 0.021701 | 0.0 | 0.12 Other | | 0.9214 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46062 ave 46062 max 46062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46062 Ave neighs/atom = 397.086 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66237 -335.00121 -335.00121 -39.37618 -251.86883 357.07392 -223.33363 -335.00121 0 66300 -335.00174 -335.00174 2.6509163 19.461093 -3.8637424 -7.6446015 -335.00174 0 66400 -335.00176 -335.00176 0.41714821 0.49564422 0.89629525 -0.14049483 -335.00176 0 66500 -335.00176 -335.00176 0.34150528 0.36936731 -0.042337036 0.69748558 -335.00176 0 66600 -335.00176 -335.00176 0.043365371 0.4375852 -0.32876291 0.021273818 -335.00176 0 66700 -335.00176 -335.00176 0.0076417084 0.0021086034 0.014680979 0.0061355424 -335.00176 0 66714 -335.00176 -335.00176 0.012866068 0.023167001 0.053097722 -0.03766652 -335.00176 0 Loop time of 14.6416 on 1 procs for 477 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 = -335.001214732 -335.001762188 -335.001762188 Force two-norm initial, final = 0.59155 8.2854e-05 Force max component initial, final = 0.426148 6.33439e-05 Final line search alpha, max atom move = 1 6.33439e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.899 | 12.899 | 12.899 | 0.0 | 88.10 Neigh | 0.46074 | 0.46074 | 0.46074 | 0.0 | 3.15 Comm | 0.34996 | 0.34996 | 0.34996 | 0.0 | 2.39 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.01 Other | | 0.9307 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46108 ave 46108 max 46108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46108 Ave neighs/atom = 397.483 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 : 66714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66714 -335.01203 -335.01203 -9.2653295 -337.51822 369.47721 -59.754984 -335.01203 0 66800 -335.01222 -335.01222 -0.70948942 2.539797 -0.41396342 -4.2543018 -335.01222 0 66900 -335.01222 -335.01222 -0.50255829 -0.98777349 0.60261551 -1.1225169 -335.01222 0 67000 -335.01222 -335.01222 0.23105069 1.1272653 -0.64835173 0.21423847 -335.01222 0 67100 -335.01223 -335.01223 -0.54254146 -0.55975116 -0.5033915 -0.56448173 -335.01223 0 67200 -335.01223 -335.01223 0.0012102953 0.0020851469 -1.9852301e-05 0.0015655913 -335.01223 0 67211 -335.01223 -335.01223 -0.0041992268 -0.00075821784 -0.0071736052 -0.0046658574 -335.01223 0 Loop time of 14.9105 on 1 procs for 497 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 = -335.012029415 -335.012225098 -335.012225098 Force two-norm initial, final = 0.602058 1.03047e-05 Force max component initial, final = 0.440928 8.55758e-06 Final line search alpha, max atom move = 1 8.55758e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.622 | 13.622 | 13.622 | 0.0 | 91.36 Neigh | 0.12024 | 0.12024 | 0.12024 | 0.0 | 0.81 Comm | 0.45718 | 0.45718 | 0.45718 | 0.0 | 3.07 Output | 0.020525 | 0.020525 | 0.020525 | 0.0 | 0.14 Modify | 0.017428 | 0.017428 | 0.017428 | 0.0 | 0.12 Other | | 0.6731 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45874 ave 45874 max 45874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45874 Ave neighs/atom = 395.466 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67211 -335.00013 -335.00013 15.106966 -1.7476077 -25.650485 72.718992 -335.00013 0 67300 -335.00017 -335.00017 -0.16278811 -3.9485298 4.1763494 -0.71618395 -335.00017 0 67400 -335.00017 -335.00017 -0.8155918 -1.3906874 -0.17978038 -0.87630765 -335.00017 0 67500 -335.00017 -335.00017 0.25356524 0.29936678 0.24800805 0.21332088 -335.00017 0 67600 -335.00017 -335.00017 -0.11039446 -0.11897039 -0.067995856 -0.14421714 -335.00017 0 67660 -335.00017 -335.00017 -0.00092502466 -0.00014605708 -0.0027105206 8.1503678e-05 -335.00017 0 Loop time of 13.4521 on 1 procs for 449 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 = -335.000126295 -335.000170018 -335.000170018 Force two-norm initial, final = 0.0956959 5.57568e-06 Force max component initial, final = 0.0867805 3.2348e-06 Final line search alpha, max atom move = 1 3.2348e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.341 | 12.341 | 12.341 | 0.0 | 91.74 Neigh | 0.061686 | 0.061686 | 0.061686 | 0.0 | 0.46 Comm | 0.15254 | 0.15254 | 0.15254 | 0.0 | 1.13 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.01 Other | | 0.896 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45870 ave 45870 max 45870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45870 Ave neighs/atom = 395.431 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 : 67660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67660 -334.98478 -334.98478 12.125462 -398.7697 346.59813 88.547962 -334.98478 0 67700 -334.98502 -334.98502 -1.0819176 -2.997897 -2.2978289 2.0499732 -334.98502 0 67800 -334.98502 -334.98502 1.0694984 1.2317452 -0.66026402 2.637014 -334.98502 0 67900 -334.98502 -334.98502 -0.16822338 0.19756148 -0.64833446 -0.053897175 -334.98502 0 68000 -334.98502 -334.98502 -0.52245674 -0.13888271 -1.1534543 -0.27503326 -334.98502 0 68100 -334.98502 -334.98502 0.019690787 0.007992367 0.022216615 0.028863379 -334.98502 0 68142 -334.98502 -334.98502 0.0051702799 0.0056970631 -0.0022652517 0.012079028 -334.98502 0 Loop time of 14.5106 on 1 procs for 482 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.984780202 -334.985020081 -334.985020081 Force two-norm initial, final = 0.640284 1.63869e-05 Force max component initial, final = 0.475888 1.44144e-05 Final line search alpha, max atom move = 1 1.44144e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.307 | 13.307 | 13.307 | 0.0 | 91.70 Neigh | 0.25092 | 0.25092 | 0.25092 | 0.0 | 1.73 Comm | 0.21751 | 0.21751 | 0.21751 | 0.0 | 1.50 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.01 Other | | 0.7339 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45860 ave 45860 max 45860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45860 Ave neighs/atom = 395.345 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 : 68142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68142 -334.95308 -334.95308 32.921548 -418.63655 329.0291 188.37209 -334.95308 0 68200 -334.95352 -334.95352 -2.5018578 -0.69374385 0.501652 -7.3134816 -334.95352 0 68300 -334.95354 -334.95354 -0.21241773 0.69532298 -1.1701165 -0.1624597 -334.95354 0 68400 -334.95354 -334.95354 0.45676778 0.90643519 -0.34166219 0.80553035 -334.95354 0 68500 -334.95354 -334.95354 -0.19690874 -0.10790844 -0.29863468 -0.18418309 -334.95354 0 68600 -334.95354 -334.95354 -0.0092361372 -0.011076184 -0.020704925 0.0040726973 -334.95354 0 68700 -334.95354 -334.95354 -0.0021730969 -0.00099038955 -0.0020479182 -0.0034809828 -334.95354 0 68800 -334.95354 -334.95354 3.988119e-06 4.7124291e-05 1.2514924e-05 -4.7674857e-05 -334.95354 0 68849 -334.95354 -334.95354 -9.5048349e-06 -8.5760344e-06 -9.9883543e-06 -9.9501159e-06 -334.95354 0 Loop time of 21.3954 on 1 procs for 707 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 = -334.95308235 -334.953537587 -334.953537587 Force two-norm initial, final = 0.677597 6.12562e-08 Force max component initial, final = 0.499605 1.77208e-08 Final line search alpha, max atom move = 1 1.77208e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.532 | 19.532 | 19.532 | 0.0 | 91.29 Neigh | 0.3325 | 0.3325 | 0.3325 | 0.0 | 1.55 Comm | 0.29163 | 0.29163 | 0.29163 | 0.0 | 1.36 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 0.01 Other | | 1.237 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45829 ave 45829 max 45829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45829 Ave neighs/atom = 395.078 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 : 68849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68849 -334.91216 -334.91216 50.160404 -396.24253 305.21265 241.51109 -334.91216 0 68900 -334.91277 -334.91277 -6.1062611 1.3164525 -7.0619087 -12.573327 -334.91277 0 69000 -334.91279 -334.91279 -1.3642357 -1.6502918 -2.3534278 -0.088987456 -334.91279 0 69100 -334.91279 -334.91279 -1.9329359 -0.20589135 -2.5703789 -3.0225376 -334.91279 0 69200 -334.91279 -334.91279 -0.96024677 -0.76828243 -1.157479 -0.95497889 -334.91279 0 69300 -334.91279 -334.91279 0.053916083 0.1194268 0.067576223 -0.025254777 -334.91279 0 69400 -334.91279 -334.91279 0.01994272 0.018725377 0.030170013 0.010932768 -334.91279 0 69500 -334.91279 -334.91279 -0.00013529983 -0.0012402951 -8.0083216e-05 0.00091447881 -334.91279 0 69600 -334.91279 -334.91279 -3.4704586e-06 -2.7791421e-06 -2.3230056e-06 -5.309228e-06 -334.91279 0 69700 -334.91279 -334.91279 1.6890095e-08 -6.683536e-09 1.9383131e-08 3.797069e-08 -334.91279 0 69747 -334.91279 -334.91279 -7.3649065e-10 -4.2377877e-09 -5.97391e-09 8.0022257e-09 -334.91279 0 Loop time of 26.6616 on 1 procs for 898 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 = -334.912163583 -334.912791996 -334.912791996 Force two-norm initial, final = 0.668855 1.87732e-11 Force max component initial, final = 0.4729 9.54949e-12 Final line search alpha, max atom move = 1 9.54949e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.698 | 24.698 | 24.698 | 0.0 | 92.64 Neigh | 0.25078 | 0.25078 | 0.25078 | 0.0 | 0.94 Comm | 0.5659 | 0.5659 | 0.5659 | 0.0 | 2.12 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0020134 | 0.0020134 | 0.0020134 | 0.0 | 0.01 Other | | 1.144 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45639 ave 45639 max 45639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45639 Ave neighs/atom = 393.44 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69747 -334.86902 -334.86902 53.22428 -352.01424 262.87596 248.81112 -334.86902 0 69800 -334.86963 -334.86963 17.542122 -9.7203428 14.198519 48.148191 -334.86963 0 69900 -334.86965 -334.86965 -1.4915891 -1.1630161 1.9163411 -5.2280923 -334.86965 0 70000 -334.86965 -334.86965 1.1489411 1.4766321 1.3506799 0.61951124 -334.86965 0 70100 -334.86965 -334.86965 0.089361289 2.563466 -1.0257387 -1.2696434 -334.86965 0 70200 -334.86965 -334.86965 -0.022247085 -0.042891947 -0.031005199 0.0071558914 -334.86965 0 70300 -334.86965 -334.86965 0.00040440497 0.00084074717 0.0004828326 -0.00011036485 -334.86965 0 70400 -334.86965 -334.86965 -4.0009127e-06 -1.5604744e-05 9.400971e-07 2.6619089e-06 -334.86965 0 70500 -334.86965 -334.86965 -5.7118318e-07 -4.4734901e-07 -6.7924152e-07 -5.86959e-07 -334.86965 0 70563 -334.86965 -334.86965 5.3342325e-11 -1.3810747e-08 8.4792565e-08 -7.0821791e-08 -334.86965 0 Loop time of 24.7989 on 1 procs for 816 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 = -334.869022494 -334.869653429 -334.869653429 Force two-norm initial, final = 0.610043 1.33869e-10 Force max component initial, final = 0.420145 1.01187e-10 Final line search alpha, max atom move = 1 1.01187e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.748 | 22.748 | 22.748 | 0.0 | 91.73 Neigh | 0.38431 | 0.38431 | 0.38431 | 0.0 | 1.55 Comm | 0.50504 | 0.50504 | 0.50504 | 0.0 | 2.04 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0018537 | 0.0018537 | 0.0018537 | 0.0 | 0.01 Other | | 1.159 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45662 ave 45662 max 45662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45662 Ave neighs/atom = 393.638 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 : 70563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70563 -334.82912 -334.82912 51.303291 -309.86267 215.6862 248.08634 -334.82912 0 70600 -334.82963 -334.82963 0.79238428 29.795454 -10.25709 -17.161211 -334.82963 0 70700 -334.82966 -334.82966 -0.24749821 0.78416584 -1.76264 0.23597954 -334.82966 0 70800 -334.82966 -334.82966 0.52224962 1.2093636 -0.061341981 0.41872722 -334.82966 0 70900 -334.82966 -334.82966 -0.046584201 0.43527141 -0.36645375 -0.20857026 -334.82966 0 71000 -334.82966 -334.82966 -0.01727379 -0.002083571 0.013704627 -0.063442427 -334.82966 0 71100 -334.82966 -334.82966 -0.0021830717 -0.0024539366 -0.00028266919 -0.0038126092 -334.82966 0 71200 -334.82966 -334.82966 -0.00049991361 -0.00023954426 -0.00040491946 -0.00085527713 -334.82966 0 71300 -334.82966 -334.82966 -1.1336542e-05 -1.4311415e-05 -1.3149923e-05 -6.5482895e-06 -334.82966 0 71400 -334.82966 -334.82966 5.2306523e-09 2.0678365e-08 7.4621292e-09 -1.2448537e-08 -334.82966 0 71438 -334.82966 -334.82966 2.8097362e-09 5.1126465e-09 -4.9447392e-09 8.2613014e-09 -334.82966 0 Loop time of 26.1472 on 1 procs for 875 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 = -334.829122177 -334.829661837 -334.829661837 Force two-norm initial, final = 0.546337 2.01805e-11 Force max component initial, final = 0.369862 9.86011e-12 Final line search alpha, max atom move = 1 9.86011e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.341 | 24.341 | 24.341 | 0.0 | 93.09 Neigh | 0.23996 | 0.23996 | 0.23996 | 0.0 | 0.92 Comm | 0.44346 | 0.44346 | 0.44346 | 0.0 | 1.70 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.04279 | 0.04279 | 0.04279 | 0.0 | 0.16 Other | | 1.08 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45632 ave 45632 max 45632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45632 Ave neighs/atom = 393.379 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 : 71438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71438 -334.79692 -334.79692 28.211454 -257.40904 155.55483 186.48857 -334.79692 0 71500 -334.79725 -334.79725 1.3012434 1.6071285 1.2219482 1.0746536 -334.79725 0 71600 -334.79726 -334.79726 0.18001966 0.48989014 0.45264418 -0.40247535 -334.79726 0 71700 -334.79726 -334.79726 -0.014160101 0.0097057113 0.025483656 -0.07766967 -334.79726 0 71764 -334.79726 -334.79726 0.0021705453 0.0024791996 0.0030669652 0.00096547116 -334.79726 0 Loop time of 10.1218 on 1 procs for 326 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 = -334.796917249 -334.797255021 -334.797255021 Force two-norm initial, final = 0.428164 6.22372e-06 Force max component initial, final = 0.307273 3.66074e-06 Final line search alpha, max atom move = 1 3.66074e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0504 | 9.0504 | 9.0504 | 0.0 | 89.41 Neigh | 0.44161 | 0.44161 | 0.44161 | 0.0 | 4.36 Comm | 0.14682 | 0.14682 | 0.14682 | 0.0 | 1.45 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.01 Other | | 0.482 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 71764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71764 -334.77569 -334.77569 8.9962882 -173.67828 98.838408 101.82874 -334.77569 0 71800 -334.77582 -334.77582 -5.5971621 -11.024613 -6.1329844 0.36611091 -334.77582 0 71900 -334.77582 -334.77582 -0.37462096 -0.50055185 0.35432983 -0.97764086 -334.77582 0 72000 -334.77582 -334.77582 -0.91249409 -1.3004582 -0.77144248 -0.66558158 -334.77582 0 72100 -334.77583 -334.77583 -0.14791859 -0.2305076 -0.2734234 0.060175226 -334.77583 0 72200 -334.77583 -334.77583 -0.0017602485 -0.0013228546 -0.0021854045 -0.0017724863 -334.77583 0 72242 -334.77583 -334.77583 -0.0015394723 -0.0022116408 -0.00080789353 -0.0015988826 -334.77583 0 Loop time of 14.3961 on 1 procs for 478 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 = -334.775693219 -334.775825082 -334.775825082 Force two-norm initial, final = 0.271629 3.47371e-06 Force max component initial, final = 0.207332 2.64061e-06 Final line search alpha, max atom move = 1 2.64061e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.123 | 13.123 | 13.123 | 0.0 | 91.16 Neigh | 0.17929 | 0.17929 | 0.17929 | 0.0 | 1.25 Comm | 0.26015 | 0.26015 | 0.26015 | 0.0 | 1.81 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.021454 | 0.021454 | 0.021454 | 0.0 | 0.15 Other | | 0.8118 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7475 ave 7475 max 7475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45648 ave 45648 max 45648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45648 Ave neighs/atom = 393.517 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 : 72242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72242 -334.76734 -334.76734 2.695079 -70.966069 34.004678 45.046628 -334.76734 0 72300 -334.76737 -334.76737 0.46839715 0.11894578 0.2495403 1.0367054 -334.76737 0 72400 -334.76737 -334.76737 0.10161837 -0.49621295 0.16536251 0.63570555 -334.76737 0 72500 -334.76737 -334.76737 0.017388127 0.25519726 0.13848706 -0.34151993 -334.76737 0 72600 -334.76737 -334.76737 0.0089561716 -0.10462574 0.11959272 0.011901542 -334.76737 0 72654 -334.76737 -334.76737 -0.052207934 -0.0092662563 -0.094164611 -0.053192936 -334.76737 0 Loop time of 12.1929 on 1 procs for 412 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 = -334.767340623 -334.767366828 -334.767366828 Force two-norm initial, final = 0.110008 0.000129864 Force max component initial, final = 0.0847183 0.000112409 Final line search alpha, max atom move = 1 0.000112409 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.238 | 11.238 | 11.238 | 0.0 | 92.17 Neigh | 0.029558 | 0.029558 | 0.029558 | 0.0 | 0.24 Comm | 0.18734 | 0.18734 | 0.18734 | 0.0 | 1.54 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.021324 | 0.021324 | 0.021324 | 0.0 | 0.17 Other | | 0.7168 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45668 ave 45668 max 45668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45668 Ave neighs/atom = 393.69 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 : 72654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72654 -334.77243 -334.77243 -14.350107 25.248855 -22.732154 -45.567022 -334.77243 0 72700 -334.77245 -334.77245 0.30662475 0.040285066 0.74227266 0.13731654 -334.77245 0 72800 -334.77245 -334.77245 0.043489095 0.046342148 -0.018328846 0.10245398 -334.77245 0 72900 -334.77245 -334.77245 -0.0063786775 -0.005781913 -0.0035555582 -0.0097985612 -334.77245 0 73000 -334.77245 -334.77245 -0.00019992661 -0.00021780286 -0.00019159634 -0.00019038064 -334.77245 0 73100 -334.77245 -334.77245 6.3184263e-09 2.5721255e-08 3.3857174e-08 -4.062315e-08 -334.77245 0 73164 -334.77245 -334.77245 4.4026989e-08 -5.4546139e-08 2.0248847e-08 1.6637826e-07 -334.77245 0 Loop time of 15.1999 on 1 procs for 510 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 = -334.772432424 -334.772446313 -334.772446313 Force two-norm initial, final = 0.069329 2.19859e-10 Force max component initial, final = 0.0543975 1.98622e-10 Final line search alpha, max atom move = 1 1.98622e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.1 | 14.1 | 14.1 | 0.0 | 92.76 Neigh | 0.063864 | 0.063864 | 0.063864 | 0.0 | 0.42 Comm | 0.27996 | 0.27996 | 0.27996 | 0.0 | 1.84 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.02151 | 0.02151 | 0.02151 | 0.0 | 0.14 Other | | 0.7348 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45672 ave 45672 max 45672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45672 Ave neighs/atom = 393.724 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 : 73164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73164 -334.79053 -334.79053 -13.504307 133.11947 -82.980892 -90.651503 -334.79053 0 73200 -334.79063 -334.79063 2.7102388 -17.335058 2.3593395 23.106435 -334.79063 0 73300 -334.79063 -334.79063 -1.0653815 -2.5263583 -2.6417681 1.9719819 -334.79063 0 73400 -334.79063 -334.79063 0.22052726 0.18756693 0.15175488 0.32225997 -334.79063 0 73500 -334.79063 -334.79063 -0.04382974 -0.14676351 -0.18522821 0.20050251 -334.79063 0 73600 -334.79063 -334.79063 0.112538 0.12556013 0.030091429 0.18196245 -334.79063 0 73698 -334.79063 -334.79063 -0.016916992 0.00043822999 -0.013942662 -0.037246542 -334.79063 0 Loop time of 16.312 on 1 procs for 534 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 = -334.790531687 -334.790632603 -334.790632603 Force two-norm initial, final = 0.219952 5.85591e-05 Force max component initial, final = 0.158914 4.44654e-05 Final line search alpha, max atom move = 1 4.44654e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.646 | 14.646 | 14.646 | 0.0 | 89.79 Neigh | 0.43485 | 0.43485 | 0.43485 | 0.0 | 2.67 Comm | 0.24678 | 0.24678 | 0.24678 | 0.0 | 1.51 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.01 Other | | 0.9829 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45704 ave 45704 max 45704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45704 Ave neighs/atom = 394 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 : 73698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73698 -334.81997 -334.81997 -29.35546 225.36281 -144.08758 -169.34161 -334.81997 0 73700 -334.82003 -334.82003 -30.525767 -42.094358 -23.164146 -26.318797 -334.82003 0 73800 -334.82025 -334.82025 1.8926382 3.3324945 2.789332 -0.44391193 -334.82025 0 73900 -334.82025 -334.82025 0.48572938 0.62622385 0.69482447 0.13613982 -334.82025 0 74000 -334.82025 -334.82025 0.02620136 -0.0065037752 0.040299923 0.044807931 -334.82025 0 74088 -334.82025 -334.82025 0.00065259945 -0.0074034667 0.010110029 -0.00074876391 -334.82025 0 Loop time of 12.1403 on 1 procs for 390 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 = -334.819972802 -334.820254159 -334.820254159 Force two-norm initial, final = 0.383309 1.53344e-05 Force max component initial, final = 0.269024 1.20698e-05 Final line search alpha, max atom move = 1 1.20698e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.746 | 10.746 | 10.746 | 0.0 | 88.52 Neigh | 0.38137 | 0.38137 | 0.38137 | 0.0 | 3.14 Comm | 0.29095 | 0.29095 | 0.29095 | 0.0 | 2.40 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.01 Other | | 0.7204 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45716 ave 45716 max 45716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45716 Ave neighs/atom = 394.103 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 : 74088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74088 -334.85786 -334.85786 -46.427838 293.84029 -203.1815 -229.9423 -334.85786 0 74100 -334.85826 -334.85826 -5.5477325 -16.682688 -22.798138 22.837629 -334.85826 0 74200 -334.85835 -334.85835 0.092269346 -3.3052491 -0.52184088 4.103898 -334.85835 0 74300 -334.85835 -334.85835 0.37611069 2.011741 1.1422475 -2.0256564 -334.85835 0 74400 -334.85835 -334.85835 0.28864508 0.25767212 -0.018620727 0.62688384 -334.85835 0 74500 -334.85835 -334.85835 -0.0030673672 -0.002747049 -0.0052878638 -0.0011671888 -334.85835 0 74559 -334.85835 -334.85835 0.0012993207 0.0092727493 -0.014704648 0.0093298608 -334.85835 0 Loop time of 14.5934 on 1 procs for 471 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 = -334.857864576 -334.85835007 -334.85835007 Force two-norm initial, final = 0.513823 2.37219e-05 Force max component initial, final = 0.350754 1.75548e-05 Final line search alpha, max atom move = 1 1.75548e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.236 | 13.236 | 13.236 | 0.0 | 90.70 Neigh | 0.36897 | 0.36897 | 0.36897 | 0.0 | 2.53 Comm | 0.33556 | 0.33556 | 0.33556 | 0.0 | 2.30 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.01 Other | | 0.6518 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45783 ave 45783 max 45783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45783 Ave neighs/atom = 394.681 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 : 74559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74559 -334.90017 -334.90017 -43.023997 348.80167 -248.71311 -229.16054 -334.90017 0 74600 -334.90073 -334.90073 16.729557 26.623177 15.24613 8.3193637 -334.90073 0 74700 -334.90076 -334.90076 1.4077351 3.6838593 -0.61784756 1.1571937 -334.90076 0 74800 -334.90076 -334.90076 0.24673634 0.12604842 0.3301767 0.28398389 -334.90076 0 74900 -334.90076 -334.90076 0.013485143 0.032265592 0.027786311 -0.019596474 -334.90076 0 75000 -334.90076 -334.90076 -4.4509774e-06 -6.9110017e-05 6.3909154e-05 -8.1520685e-06 -334.90076 0 75100 -334.90076 -334.90076 -5.3223076e-08 -8.6587542e-07 -4.1970892e-07 1.1259151e-06 -334.90076 0 75200 -334.90076 -334.90076 8.806848e-09 -5.372423e-08 7.1385169e-08 8.759605e-09 -334.90076 0 75275 -334.90076 -334.90076 1.6095321e-09 -9.2780375e-11 3.1075848e-09 1.8137919e-09 -334.90076 0 Loop time of 21.8734 on 1 procs for 716 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 = -334.900173202 -334.900763401 -334.900763401 Force two-norm initial, final = 0.587012 7.24389e-12 Force max component initial, final = 0.416333 3.70989e-12 Final line search alpha, max atom move = 1 3.70989e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.966 | 19.966 | 19.966 | 0.0 | 91.28 Neigh | 0.46835 | 0.46835 | 0.46835 | 0.0 | 2.14 Comm | 0.38909 | 0.38909 | 0.38909 | 0.0 | 1.78 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0017564 | 0.0017564 | 0.0017564 | 0.0 | 0.01 Other | | 1.048 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45799 ave 45799 max 45799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45799 Ave neighs/atom = 394.819 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 : 75275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75275 -334.94152 -334.94152 -53.784674 385.17366 -297.91829 -248.60939 -334.94152 0 75300 -334.94209 -334.94209 -11.330413 -21.524303 1.0410414 -13.507977 -334.94209 0 75400 -334.94215 -334.94215 -2.2965708 2.4886662 -7.7666253 -1.6117532 -334.94215 0 75500 -334.94215 -334.94215 0.15514632 0.99477025 -0.48263935 -0.046691951 -334.94215 0 75600 -334.94215 -334.94215 0.022655548 -0.068727569 0.10618302 0.030511192 -334.94215 0 75700 -334.94215 -334.94215 -0.0074549784 -0.013017796 -0.0084139304 -0.00093320845 -334.94215 0 75800 -334.94215 -334.94215 1.7999071e-05 1.1723023e-06 3.5501146e-05 1.7323766e-05 -334.94215 0 75856 -334.94215 -334.94215 -2.0911895e-10 -7.9492701e-10 1.7147081e-08 -1.6979511e-08 -334.94215 0 Loop time of 17.8425 on 1 procs for 581 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 = -334.941518364 -334.94215062 -334.94215062 Force two-norm initial, final = 0.658626 3.28998e-11 Force max component initial, final = 0.45972 2.047e-11 Final line search alpha, max atom move = 1 2.047e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.421 | 16.421 | 16.421 | 0.0 | 92.03 Neigh | 0.52786 | 0.52786 | 0.52786 | 0.0 | 2.96 Comm | 0.25242 | 0.25242 | 0.25242 | 0.0 | 1.41 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.01 Other | | 0.64 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45795 ave 45795 max 45795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45795 Ave neighs/atom = 394.784 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 : 75856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75856 -334.97532 -334.97532 -49.276454 399.43776 -335.32059 -211.94654 -334.97532 0 75900 -334.9758 -334.9758 4.0385407 2.3908165 7.3335058 2.3912999 -334.9758 0 76000 -334.97583 -334.97583 0.2774442 -1.0698708 1.8167697 0.08543365 -334.97583 0 76100 -334.97583 -334.97583 -0.0069907474 0.088497094 -0.17304017 0.063570834 -334.97583 0 76130 -334.97583 -334.97583 0.020980917 -0.0085377273 0.022048739 0.049431741 -334.97583 0 Loop time of 8.68321 on 1 procs for 274 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 = -334.975317491 -334.975826665 -334.975826665 Force two-norm initial, final = 0.675857 7.1789e-05 Force max component initial, final = 0.476709 5.89987e-05 Final line search alpha, max atom move = 1 5.89987e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5946 | 7.5946 | 7.5946 | 0.0 | 87.46 Neigh | 0.47317 | 0.47317 | 0.47317 | 0.0 | 5.45 Comm | 0.086195 | 0.086195 | 0.086195 | 0.0 | 0.99 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.01 Other | | 0.5281 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46043 ave 46043 max 46043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46043 Ave neighs/atom = 396.922 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 : 76130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76130 -334.99455 -334.99455 -22.770927 396.86336 -351.30702 -113.86913 -334.99455 0 76200 -334.99483 -334.99483 1.1798433 0.76799984 2.0191697 0.75236034 -334.99483 0 76300 -334.99483 -334.99483 -0.70095884 -0.76513321 -0.63590006 -0.70184326 -334.99483 0 76400 -334.99483 -334.99483 0.10194799 -0.068727346 0.42975991 -0.0551886 -334.99483 0 76500 -334.99483 -334.99483 -0.02425723 0.20879994 -0.47210137 0.19052973 -334.99483 0 76600 -334.99483 -334.99483 -0.00093517723 0.0016101558 0.010602216 -0.015017904 -334.99483 0 76694 -334.99483 -334.99483 -0.0017650788 -0.0034225737 0.00070159146 -0.0025742541 -334.99483 0 Loop time of 17.0712 on 1 procs for 564 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 = -334.994545343 -334.994830307 -334.994830307 Force two-norm initial, final = 0.648348 5.2609e-06 Force max component initial, final = 0.473606 4.08264e-06 Final line search alpha, max atom move = 1 4.08264e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.313 | 15.313 | 15.313 | 0.0 | 89.70 Neigh | 0.28736 | 0.28736 | 0.28736 | 0.0 | 1.68 Comm | 0.40649 | 0.40649 | 0.40649 | 0.0 | 2.38 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0013232 | 0.0013232 | 0.0013232 | 0.0 | 0.01 Other | | 1.063 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46051 ave 46051 max 46051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46051 Ave neighs/atom = 396.991 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76694 -334.99243 -334.99243 6.3921496 362.40007 -359.87125 16.647633 -334.99243 0 76700 -334.99259 -334.99259 -0.51580345 -1.4177638 -2.7971977 2.6675512 -334.99259 0 76800 -334.9926 -334.9926 -0.52606978 -0.0035647931 -1.3750442 -0.19960032 -334.9926 0 76900 -334.9926 -334.9926 -0.10550461 -0.12409515 -0.33140163 0.13898294 -334.9926 0 77000 -334.9926 -334.9926 -0.12662706 -0.39174606 0.038252183 -0.026387296 -334.9926 0 77100 -334.9926 -334.9926 0.0001207672 0.00022869305 -2.0896665e-05 0.00015450523 -334.9926 0 77200 -334.9926 -334.9926 2.3524659e-07 -2.8260049e-06 2.6754341e-06 8.5631061e-07 -334.9926 0 77300 -334.9926 -334.9926 -2.9952854e-10 1.2821689e-08 -2.4546444e-08 1.0826169e-08 -334.9926 0 77316 -334.9926 -334.9926 -1.5102772e-08 -1.3675714e-08 -1.3126753e-08 -1.8505848e-08 -334.9926 0 Loop time of 18.5237 on 1 procs for 622 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 = -334.9924256 -334.992597533 -334.992597533 Force two-norm initial, final = 0.609997 4.0818e-11 Force max component initial, final = 0.432465 2.20837e-11 Final line search alpha, max atom move = 1 2.20837e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17 | 17 | 17 | 0.0 | 91.77 Neigh | 0.069657 | 0.069657 | 0.069657 | 0.0 | 0.38 Comm | 0.35569 | 0.35569 | 0.35569 | 0.0 | 1.92 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0014186 | 0.0014186 | 0.0014186 | 0.0 | 0.01 Other | | 1.097 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46255 ave 46255 max 46255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46255 Ave neighs/atom = 398.75 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 : 77316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77316 -334.96355 -334.96355 40.529801 295.11617 -357.60277 184.07601 -334.96355 0 77400 -334.96395 -334.96395 -2.2243821 0.6524957 -10.970958 3.6453158 -334.96395 0 77500 -334.96395 -334.96395 -0.49102773 -0.47353067 -0.44439876 -0.55515376 -334.96395 0 77600 -334.96395 -334.96395 -0.25075239 0.019788288 -0.4176495 -0.35439594 -334.96395 0 77700 -334.96395 -334.96395 -0.089014325 0.12100988 -0.54958654 0.16153368 -334.96395 0 77799 -334.96395 -334.96395 0.015701226 0.022494744 0.011279271 0.013329663 -334.96395 0 Loop time of 14.8654 on 1 procs for 483 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 = -334.96354721 -334.963951459 -334.963951459 Force two-norm initial, final = 0.599018 3.40714e-05 Force max component initial, final = 0.426743 2.68377e-05 Final line search alpha, max atom move = 1 2.68377e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.569 | 13.569 | 13.569 | 0.0 | 91.28 Neigh | 0.33942 | 0.33942 | 0.33942 | 0.0 | 2.28 Comm | 0.3474 | 0.3474 | 0.3474 | 0.0 | 2.34 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.037818 | 0.037818 | 0.037818 | 0.0 | 0.25 Other | | 0.5717 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46259 ave 46259 max 46259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46259 Ave neighs/atom = 398.784 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 : 77799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77799 -334.90515 -334.90515 71.732988 195.59872 -338.99582 358.59606 -334.90515 0 77800 -334.90529 -334.90529 -65.754814 -3.1605098 -89.016433 -105.0875 -334.90529 0 77900 -334.90626 -334.90626 -5.3050662 -6.9574355 -1.9232725 -7.0344906 -334.90626 0 78000 -334.90626 -334.90626 -0.09472058 0.031011548 0.4854341 -0.80060739 -334.90626 0 78100 -334.90626 -334.90626 0.0039737396 -0.029399959 0.0015784586 0.039742719 -334.90626 0 78200 -334.90626 -334.90626 4.7404317e-05 0.00019909132 0.00024318596 -0.00030006433 -334.90626 0 78233 -334.90626 -334.90626 -2.5566438e-07 -2.2683073e-07 -3.7968209e-07 -1.6048034e-07 -334.90626 0 Loop time of 13.3524 on 1 procs for 434 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 = -334.905146046 -334.906263123 -334.906263123 Force two-norm initial, final = 0.646826 1.87553e-09 Force max component initial, final = 0.427951 4.65808e-10 Final line search alpha, max atom move = 1 4.65808e-10 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.281 | 12.281 | 12.281 | 0.0 | 91.98 Neigh | 0.34879 | 0.34879 | 0.34879 | 0.0 | 2.61 Comm | 0.26843 | 0.26843 | 0.26843 | 0.0 | 2.01 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.01 Other | | 0.4529 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46228 ave 46228 max 46228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46228 Ave neighs/atom = 398.517 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 : 78233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78233 -334.81793 -334.81793 109.69224 94.711843 -309.41838 543.78327 -334.81793 0 78300 -334.82023 -334.82023 -17.257155 1.18862 -33.27026 -19.689823 -334.82023 0 78400 -334.82026 -334.82026 0.94547015 0.90003443 0.72191313 1.2144629 -334.82026 0 78500 -334.82027 -334.82027 0.13581566 0.23554691 -0.017293778 0.18919384 -334.82027 0 78600 -334.82027 -334.82027 -0.0030301224 -0.0091216882 0.0018589649 -0.0018276439 -334.82027 0 78613 -334.82027 -334.82027 -0.0063639598 -0.041055903 -0.063399355 0.085363378 -334.82027 0 Loop time of 11.8736 on 1 procs for 380 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 = -334.81792869 -334.820265983 -334.820265983 Force two-norm initial, final = 0.780263 0.000137054 Force max component initial, final = 0.649017 0.000101863 Final line search alpha, max atom move = 1 0.000101863 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.728 | 10.728 | 10.728 | 0.0 | 90.35 Neigh | 0.43464 | 0.43464 | 0.43464 | 0.0 | 3.66 Comm | 0.2544 | 0.2544 | 0.2544 | 0.0 | 2.14 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.01 Other | | 0.4553 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46202 ave 46202 max 46202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46202 Ave neighs/atom = 398.293 Neighbor list builds = 55 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78613 -334.7059 -334.7059 140.53602 -18.403271 -272.49106 712.50238 -334.7059 0 78700 -334.70965 -334.70965 -12.617058 -36.448126 5.6598599 -7.0629093 -334.70965 0 78800 -334.70972 -334.70972 -2.77762 -3.1216925 1.4921443 -6.7033118 -334.70972 0 78900 -334.70972 -334.70972 2.8838187 1.5817778 6.3882802 0.68139823 -334.70972 0 79000 -334.70972 -334.70972 0.16090766 0.22246949 0.266391 -0.0061375062 -334.70972 0 79100 -334.70972 -334.70972 -0.0038598901 -0.081077633 -0.026747113 0.096245075 -334.70972 0 79112 -334.70972 -334.70972 -0.0016019347 0.014698813 -0.037797423 0.018292806 -334.70972 0 Loop time of 15.9252 on 1 procs for 499 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 = -334.705903365 -334.709718675 -334.709718675 Force two-norm initial, final = 0.945692 7.75526e-05 Force max component initial, final = 0.850515 4.51358e-05 Final line search alpha, max atom move = 1 4.51358e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.946 | 13.946 | 13.946 | 0.0 | 87.57 Neigh | 0.97343 | 0.97343 | 0.97343 | 0.0 | 6.11 Comm | 0.28971 | 0.28971 | 0.28971 | 0.0 | 1.82 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.01747 | 0.01747 | 0.01747 | 0.0 | 0.11 Other | | 0.6986 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46174 ave 46174 max 46174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46174 Ave neighs/atom = 398.052 Neighbor list builds = 110 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 : 79112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79112 -334.57559 -334.57559 159.08704 -127.02245 -228.21708 832.50065 -334.57559 0 79200 -334.58056 -334.58056 -7.0424268 10.935001 -31.936781 -0.12550088 -334.58056 0 79300 -334.5807 -334.5807 -0.18747194 -6.3896334 4.9050192 0.92219843 -334.5807 0 79400 -334.58072 -334.58072 -3.4417571 6.0868736 -7.1537644 -9.2583805 -334.58072 0 79500 -334.58073 -334.58073 -0.41091296 -0.28042745 -0.3453221 -0.60698935 -334.58073 0 79600 -334.58073 -334.58073 0.09333381 -0.1625298 0.55939381 -0.11686257 -334.58073 0 79700 -334.58073 -334.58073 0.0044034799 0.0022521373 -0.0051728797 0.016131182 -334.58073 0 79800 -334.58073 -334.58073 0.00046060038 7.1581891e-05 0.0013986988 -8.8479585e-05 -334.58073 0 79900 -334.58073 -334.58073 4.0483735e-07 8.4880444e-07 1.1019454e-06 -7.362378e-07 -334.58073 0 80000 -334.58073 -334.58073 2.6659644e-08 6.720277e-08 -2.9091797e-09 1.5685343e-08 -334.58073 0 80017 -334.58073 -334.58073 -2.4820471e-09 -6.5477928e-09 -2.8153795e-09 1.917031e-09 -334.58073 0 Loop time of 28.7978 on 1 procs for 905 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 = -334.575589436 -334.580727897 -334.580727897 Force two-norm initial, final = 1.08384 1.17097e-11 Force max component initial, final = 0.993951 7.82072e-12 Final line search alpha, max atom move = 1 7.82072e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.286 | 25.286 | 25.286 | 0.0 | 87.80 Neigh | 1.3976 | 1.3976 | 1.3976 | 0.0 | 4.85 Comm | 0.61946 | 0.61946 | 0.61946 | 0.0 | 2.15 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.0020964 | 0.0020964 | 0.0020964 | 0.0 | 0.01 Other | | 1.492 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46308 ave 46308 max 46308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46308 Ave neighs/atom = 399.207 Neighbor list builds = 176 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 : 80017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80017 -334.43465 -334.43465 175.09612 -210.60189 -195.18775 931.07798 -334.43465 0 80100 -334.44066 -334.44066 6.0477582 6.5343733 24.803721 -13.194819 -334.44066 0 80200 -334.44073 -334.44073 0.18255654 -1.150192 0.63148129 1.0663803 -334.44073 0 80300 -334.44073 -334.44073 -2.3737291 -1.301186 -3.5081979 -2.3118033 -334.44073 0 80400 -334.44073 -334.44073 0.11104523 0.18127257 0.2190906 -0.067227462 -334.44073 0 80500 -334.44073 -334.44073 -0.0012991973 -0.0027507577 0.0020340117 -0.0031808459 -334.44073 0 80600 -334.44073 -334.44073 -0.00017540908 0.0001660707 -0.00040664327 -0.00028565466 -334.44073 0 80680 -334.44073 -334.44073 -2.2478528e-05 1.9089234e-05 -7.1720826e-05 -1.4803991e-05 -334.44073 0 Loop time of 20.3003 on 1 procs for 663 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 = -334.434650338 -334.440731474 -334.440731474 Force two-norm initial, final = 1.20895 9.23253e-08 Force max component initial, final = 1.11191 8.5677e-08 Final line search alpha, max atom move = 1 8.5677e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.585 | 18.585 | 18.585 | 0.0 | 91.55 Neigh | 0.53709 | 0.53709 | 0.53709 | 0.0 | 2.65 Comm | 0.38105 | 0.38105 | 0.38105 | 0.0 | 1.88 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.021792 | 0.021792 | 0.021792 | 0.0 | 0.11 Other | | 0.7748 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46308 ave 46308 max 46308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46308 Ave neighs/atom = 399.207 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 : 80680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80680 -334.29045 -334.29045 190.59091 -256.17053 -155.99163 983.93488 -334.29045 0 80700 -334.29625 -334.29625 -10.487784 -12.072015 -8.8375704 -10.553766 -334.29625 0 80800 -334.29692 -334.29692 2.9800032 -5.4157677 18.043041 -3.6872632 -334.29692 0 80900 -334.29694 -334.29694 0.59108375 2.3512495 -0.97384823 0.39584998 -334.29694 0 81000 -334.29694 -334.29694 0.5909126 -1.304202 -0.22196033 3.2989001 -334.29694 0 81100 -334.29694 -334.29694 -0.32258694 0.1779279 -0.91241949 -0.23326924 -334.29694 0 81200 -334.29694 -334.29694 0.080242745 0.11916238 -0.0061295723 0.12769542 -334.29694 0 81266 -334.29694 -334.29694 -0.00022363206 -0.022196077 -0.002372321 0.023897502 -334.29694 0 Loop time of 18.2895 on 1 procs for 586 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 = -334.290450786 -334.296936946 -334.296936946 Force two-norm initial, final = 1.27495 4.99295e-05 Force max component initial, final = 1.17534 2.85394e-05 Final line search alpha, max atom move = 1 2.85394e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.192 | 16.192 | 16.192 | 0.0 | 88.53 Neigh | 0.88936 | 0.88936 | 0.88936 | 0.0 | 4.86 Comm | 0.40538 | 0.40538 | 0.40538 | 0.0 | 2.22 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.018022 | 0.018022 | 0.018022 | 0.0 | 0.10 Other | | 0.7847 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46252 ave 46252 max 46252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46252 Ave neighs/atom = 398.724 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 : 81266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81266 -334.14988 -334.14988 189.74356 -293.63022 -123.96897 986.82987 -334.14988 0 81300 -334.15579 -334.15579 -116.34111 -3.2821876 -187.94647 -157.79468 -334.15579 0 81400 -334.15618 -334.15618 -3.4689883 -7.8922424 -11.887777 9.3730545 -334.15618 0 81500 -334.15619 -334.15619 0.050520287 -0.52307228 1.0209629 -0.34632977 -334.15619 0 81600 -334.15619 -334.15619 -0.015218798 0.022091931 0.0059140266 -0.07366235 -334.15619 0 81700 -334.15619 -334.15619 -0.00035044002 -0.00036100496 -0.00034094598 -0.00034936911 -334.15619 0 81800 -334.15619 -334.15619 -1.4610791e-06 -1.2157168e-06 -1.7794363e-06 -1.3880843e-06 -334.15619 0 81900 -334.15619 -334.15619 2.2748237e-09 -2.2256341e-08 4.3248309e-08 -1.4167497e-08 -334.15619 0 82000 -334.15619 -334.15619 -3.2797092e-09 8.5329518e-09 -1.1873759e-08 -6.4983205e-09 -334.15619 0 82024 -334.15619 -334.15619 9.0054363e-09 8.8556907e-09 7.2751697e-09 1.0885448e-08 -334.15619 0 Loop time of 23.1593 on 1 procs for 758 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.149880717 -334.156185292 -334.156185292 Force two-norm initial, final = 1.2838 1.91491e-11 Force max component initial, final = 1.17916 1.30042e-11 Final line search alpha, max atom move = 1 1.30042e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.9 | 20.9 | 20.9 | 0.0 | 90.24 Neigh | 0.70901 | 0.70901 | 0.70901 | 0.0 | 3.06 Comm | 0.47206 | 0.47206 | 0.47206 | 0.0 | 2.04 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0017548 | 0.0017548 | 0.0017548 | 0.0 | 0.01 Other | | 1.076 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46226 ave 46226 max 46226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46226 Ave neighs/atom = 398.5 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 : 82024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82024 -334.01845 -334.01845 192.91368 -293.44873 -87.170031 959.35982 -334.01845 0 82100 -334.02406 -334.02406 -15.284814 9.1231985 9.0990648 -64.076707 -334.02406 0 82200 -334.02414 -334.02414 0.47680304 -0.24861106 2.276562 -0.59754179 -334.02414 0 82300 -334.02415 -334.02415 0.014822388 -0.050397751 -1.4192583 1.5141232 -334.02415 0 82400 -334.02415 -334.02415 0.13049844 0.01946785 0.18886233 0.18316515 -334.02415 0 82500 -334.02415 -334.02415 -0.066351612 -0.16686548 -0.057422208 0.025232852 -334.02415 0 82600 -334.02415 -334.02415 0.00044783749 -0.0018129946 0.0032485583 -9.2051231e-05 -334.02415 0 82665 -334.02415 -334.02415 0.0020861346 0.0026228411 0.0021092929 0.0015262699 -334.02415 0 Loop time of 19.8594 on 1 procs for 641 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 = -334.018452086 -334.024148122 -334.024148122 Force two-norm initial, final = 1.24478 4.50286e-06 Force max component initial, final = 1.14671 3.13682e-06 Final line search alpha, max atom move = 1 3.13682e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.918 | 17.918 | 17.918 | 0.0 | 90.23 Neigh | 0.64546 | 0.64546 | 0.64546 | 0.0 | 3.25 Comm | 0.31279 | 0.31279 | 0.31279 | 0.0 | 1.58 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0014648 | 0.0014648 | 0.0014648 | 0.0 | 0.01 Other | | 0.981 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46180 ave 46180 max 46180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46180 Ave neighs/atom = 398.103 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 : 82665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82665 -333.90035 -333.90035 167.617 -291.62818 -69.769868 864.24907 -333.90035 0 82700 -333.90464 -333.90464 -14.245544 -4.5623808 -25.145525 -13.028728 -333.90464 0 82800 -333.90491 -333.90491 13.852516 15.585552 6.8767176 19.095278 -333.90491 0 82900 -333.90493 -333.90493 1.1782012 -1.5618372 0.011525185 5.0849158 -333.90493 0 83000 -333.90493 -333.90493 -0.14319505 0.11815106 -0.37682691 -0.17090929 -333.90493 0 83100 -333.90493 -333.90493 -0.034032956 -0.021973384 -0.038741254 -0.041384231 -333.90493 0 83158 -333.90493 -333.90493 -2.7977406e-05 1.9951934e-05 0.00012740758 -0.00023129173 -333.90493 0 Loop time of 15.7306 on 1 procs for 493 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 = -333.900348144 -333.904930481 -333.904930481 Force two-norm initial, final = 1.13086 5.02419e-07 Force max component initial, final = 1.03337 2.7651e-07 Final line search alpha, max atom move = 1 2.7651e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.443 | 13.443 | 13.443 | 0.0 | 85.46 Neigh | 0.97065 | 0.97065 | 0.97065 | 0.0 | 6.17 Comm | 0.5017 | 0.5017 | 0.5017 | 0.0 | 3.19 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.01 Other | | 0.8142 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46144 ave 46144 max 46144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46144 Ave neighs/atom = 397.793 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83158 -333.79799 -333.79799 143.65777 -265.21201 -51.918752 748.10408 -333.79799 0 83200 -333.80124 -333.80124 39.205467 43.37623 9.7370249 64.503147 -333.80124 0 83300 -333.8014 -333.8014 0.60507015 0.73513488 -0.10239645 1.182472 -333.8014 0 83400 -333.8014 -333.8014 0.15615117 -0.46131741 -0.38769365 1.3174646 -333.8014 0 83500 -333.8014 -333.8014 -0.083840984 -0.31154717 0.41036288 -0.35033866 -333.8014 0 83600 -333.8014 -333.8014 0.030108584 0.15254061 -0.073084232 0.010869379 -333.8014 0 83700 -333.8014 -333.8014 -0.0061417433 0.0049566672 -0.019501512 -0.0038803853 -333.8014 0 83800 -333.8014 -333.8014 0.0028849463 0.0068437192 -0.00062171749 0.002432837 -333.8014 0 83895 -333.8014 -333.8014 -0.00037814599 0.0027107715 0.0019740662 -0.0058192757 -333.8014 0 Loop time of 22.7241 on 1 procs for 737 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 = -333.797990286 -333.801404856 -333.801404856 Force two-norm initial, final = 0.983362 8.05341e-06 Force max component initial, final = 0.894754 6.95917e-06 Final line search alpha, max atom move = 1 6.95917e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.403 | 20.403 | 20.403 | 0.0 | 89.79 Neigh | 0.87315 | 0.87315 | 0.87315 | 0.0 | 3.84 Comm | 0.39137 | 0.39137 | 0.39137 | 0.0 | 1.72 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.022725 | 0.022725 | 0.022725 | 0.0 | 0.10 Other | | 1.033 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46133 ave 46133 max 46133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46133 Ave neighs/atom = 397.698 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 : 83895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83895 -333.71356 -333.71356 124.88611 -224.41241 -31.574562 630.6453 -333.71356 0 83900 -333.71514 -333.71514 -55.955201 -14.835604 -94.441875 -58.588122 -333.71514 0 84000 -333.71591 -333.71591 -1.4009538 -11.204703 -6.1349613 13.136803 -333.71591 0 84100 -333.71592 -333.71592 -0.13866514 0.13923998 0.71395648 -1.2691919 -333.71592 0 84200 -333.71592 -333.71592 -0.22806495 -0.10599881 0.18696565 -0.7651617 -333.71592 0 84300 -333.71592 -333.71592 0.0086467608 0.01681709 0.016627507 -0.0075043146 -333.71592 0 84400 -333.71592 -333.71592 0.0036887588 0.010970747 -0.0029666241 0.0030621538 -333.71592 0 84500 -333.71592 -333.71592 0.00012641361 0.00029030193 -7.6538949e-05 0.00016547785 -333.71592 0 84600 -333.71592 -333.71592 -7.2087474e-11 -5.728359e-07 5.8972403e-07 -1.7104392e-08 -333.71592 0 84700 -333.71592 -333.71592 -6.2750693e-09 2.4156628e-08 -5.0253292e-08 7.271456e-09 -333.71592 0 84736 -333.71592 -333.71592 -1.0348767e-08 -1.8757302e-09 -1.4179237e-08 -1.4991334e-08 -333.71592 0 Loop time of 25.4946 on 1 procs for 841 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 = -333.71356193 -333.715921817 -333.715921817 Force two-norm initial, final = 0.827684 2.72795e-11 Force max component initial, final = 0.754458 1.79329e-11 Final line search alpha, max atom move = 1 1.79329e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.063 | 23.063 | 23.063 | 0.0 | 90.46 Neigh | 0.55552 | 0.55552 | 0.55552 | 0.0 | 2.18 Comm | 0.40719 | 0.40719 | 0.40719 | 0.0 | 1.60 Output | 0.020778 | 0.020778 | 0.020778 | 0.0 | 0.08 Modify | 0.0018785 | 0.0018785 | 0.0018785 | 0.0 | 0.01 Other | | 1.446 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 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 : 84736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84736 -333.64867 -333.64867 93.434822 -180.0045 -23.50875 483.81772 -333.64867 0 84800 -333.65005 -333.65005 0.6397771 14.937509 -12.206413 -0.81176486 -333.65005 0 84900 -333.65007 -333.65007 1.0292586 0.42975707 2.3598073 0.29821146 -333.65007 0 85000 -333.65007 -333.65007 -0.48302042 -0.35957042 1.398285 -2.4877759 -333.65007 0 85100 -333.65007 -333.65007 -0.017706262 0.036944932 -0.090208925 0.00014520679 -333.65007 0 85200 -333.65007 -333.65007 -0.0024817887 0.00095535056 -0.014749031 0.0063483143 -333.65007 0 85300 -333.65007 -333.65007 -0.00049497525 6.8448092e-05 -0.000367554 -0.0011858199 -333.65007 0 85400 -333.65007 -333.65007 -8.988992e-07 3.2825406e-06 -6.0351205e-07 -5.3757262e-06 -333.65007 0 85500 -333.65007 -333.65007 2.7576623e-07 -1.6242325e-06 -2.3240224e-06 4.7755537e-06 -333.65007 0 85536 -333.65007 -333.65007 -3.64424e-09 -5.8808957e-10 -2.9016818e-09 -7.4429486e-09 -333.65007 0 Loop time of 24.097 on 1 procs for 800 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 = -333.64867192 -333.650070015 -333.650070015 Force two-norm initial, final = 0.638199 3.05174e-11 Force max component initial, final = 0.578931 8.90557e-12 Final line search alpha, max atom move = 1 8.90557e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.094 | 22.094 | 22.094 | 0.0 | 91.69 Neigh | 0.42878 | 0.42878 | 0.42878 | 0.0 | 1.78 Comm | 0.43766 | 0.43766 | 0.43766 | 0.0 | 1.82 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0018535 | 0.0018535 | 0.0018535 | 0.0 | 0.01 Other | | 1.134 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 397.552 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 : 85536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85536 -333.60434 -333.60434 60.253942 -131.67802 -15.304467 327.74432 -333.60434 0 85600 -333.60498 -333.60498 4.0352561 0.41931837 7.2150292 4.4714208 -333.60498 0 85700 -333.60499 -333.60499 1.0957245 0.18167975 1.4103287 1.695165 -333.60499 0 85800 -333.60499 -333.60499 -0.24851403 0.55579228 -1.2124253 -0.088909032 -333.60499 0 85900 -333.60499 -333.60499 -0.30507219 -1.6940653 0.45705202 0.3217967 -333.60499 0 86000 -333.60499 -333.60499 -0.0065983 -0.03981316 0.0069625121 0.013055748 -333.60499 0 86100 -333.60499 -333.60499 -0.00022561464 0.00096095566 -0.0025609126 0.000923113 -333.60499 0 86200 -333.60499 -333.60499 -2.7222595e-05 -0.00031189884 0.00014839289 8.1838161e-05 -333.60499 0 86215 -333.60499 -333.60499 -3.0508492e-06 6.4173534e-06 -1.8516586e-05 2.9466854e-06 -333.60499 0 Loop time of 20.4803 on 1 procs for 679 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 = -333.604337127 -333.604991869 -333.604991869 Force two-norm initial, final = 0.436731 3.436e-08 Force max component initial, final = 0.392243 2.21622e-08 Final line search alpha, max atom move = 1 2.21622e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.935 | 18.935 | 18.935 | 0.0 | 92.46 Neigh | 0.28997 | 0.28997 | 0.28997 | 0.0 | 1.42 Comm | 0.43675 | 0.43675 | 0.43675 | 0.0 | 2.13 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.018073 | 0.018073 | 0.018073 | 0.0 | 0.09 Other | | 0.8001 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 397.552 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 : 86215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86215 -333.58107 -333.58107 29.912287 -74.841511 -8.0055018 172.58387 -333.58107 0 86300 -333.58126 -333.58126 -3.4320301 -5.4819734 -6.1597417 1.3456247 -333.58126 0 86400 -333.58126 -333.58126 0.27009967 0.10070431 0.38631745 0.32327724 -333.58126 0 86500 -333.58126 -333.58126 0.011805394 0.13242739 -0.082899426 -0.014111783 -333.58126 0 86600 -333.58126 -333.58126 0.22652534 0.20049088 0.32881073 0.15027442 -333.58126 0 86700 -333.58126 -333.58126 0.0027794824 0.0035190384 0.0039023828 0.00091702604 -333.58126 0 86800 -333.58126 -333.58126 -0.00037351108 -9.4794749e-05 -0.00022551223 -0.00080022625 -333.58126 0 86845 -333.58126 -333.58126 -1.55971e-06 -1.4459099e-06 -5.6331013e-07 -2.6699099e-06 -333.58126 0 Loop time of 19.0213 on 1 procs for 630 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 = -333.581073195 -333.581260341 -333.581260341 Force two-norm initial, final = 0.232626 8.84244e-09 Force max component initial, final = 0.20657 3.1956e-09 Final line search alpha, max atom move = 1 3.1956e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.45 | 17.45 | 17.45 | 0.0 | 91.74 Neigh | 0.43195 | 0.43195 | 0.43195 | 0.0 | 2.27 Comm | 0.33994 | 0.33994 | 0.33994 | 0.0 | 1.79 Output | 0.016592 | 0.016592 | 0.016592 | 0.0 | 0.09 Modify | 0.01779 | 0.01779 | 0.01779 | 0.0 | 0.09 Other | | 0.7653 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46104 ave 46104 max 46104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46104 Ave neighs/atom = 397.448 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 : 86845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86845 -333.57918 -333.57918 1.0644073 -10.798017 1.8842297 12.107009 -333.57918 0 86900 -333.57919 -333.57919 0.69594181 0.24386007 3.0663238 -1.2223584 -333.57919 0 87000 -333.57919 -333.57919 -0.71413326 -1.7353931 0.03593917 -0.44294588 -333.57919 0 87100 -333.57919 -333.57919 -0.010680582 -0.0024820566 -0.023805504 -0.0057541865 -333.57919 0 87200 -333.57919 -333.57919 0.0094338454 0.0082091359 0.010832382 0.0092600179 -333.57919 0 87300 -333.57919 -333.57919 5.7789441e-07 -1.055121e-06 6.2641452e-06 -3.475341e-06 -333.57919 0 87384 -333.57919 -333.57919 6.9653409e-09 2.8162778e-08 -1.1264119e-08 3.9973636e-09 -333.57919 0 Loop time of 15.9606 on 1 procs for 539 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 = -333.579181266 -333.579194684 -333.579194684 Force two-norm initial, final = 0.0247337 4.06506e-11 Force max component initial, final = 0.014492 3.37111e-11 Final line search alpha, max atom move = 1 3.37111e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.932 | 14.932 | 14.932 | 0.0 | 93.55 Neigh | 0.005708 | 0.005708 | 0.005708 | 0.0 | 0.04 Comm | 0.26171 | 0.26171 | 0.26171 | 0.0 | 1.64 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.01 Other | | 0.76 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87384 -333.59871 -333.59871 -17.266357 60.60059 17.31295 -129.71261 -333.59871 0 87400 -333.59881 -333.59881 -13.682001 3.4573061 -17.730273 -26.773036 -333.59881 0 87500 -333.59883 -333.59883 -0.29129185 -2.1721385 -3.4628906 4.7611535 -333.59883 0 87600 -333.59883 -333.59883 0.55763397 -0.56477785 -0.65454006 2.8922198 -333.59883 0 87700 -333.59883 -333.59883 0.18015188 0.26864808 -0.75935165 1.0311592 -333.59883 0 87800 -333.59883 -333.59883 -0.2443775 0.030416509 -0.72903183 -0.034517184 -333.59883 0 87900 -333.59883 -333.59883 -0.1069566 -0.074292933 -0.1412112 -0.10536566 -333.59883 0 88000 -333.59883 -333.59883 -0.019565648 -0.0058894058 -0.013914979 -0.038892561 -333.59883 0 88100 -333.59883 -333.59883 -0.00019029464 0.0012081287 0.012737468 -0.014516481 -333.59883 0 88200 -333.59883 -333.59883 0.00013942478 0.00014704918 0.0001761714 9.5053749e-05 -333.59883 0 88228 -333.59883 -333.59883 -1.5525981e-06 2.1780775e-06 -4.3904722e-06 -2.4453997e-06 -333.59883 0 Loop time of 25.1106 on 1 procs for 844 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 = -333.598707589 -333.598832496 -333.598832496 Force two-norm initial, final = 0.179032 6.89418e-09 Force max component initial, final = 0.155266 5.25524e-09 Final line search alpha, max atom move = 1 5.25524e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.236 | 23.236 | 23.236 | 0.0 | 92.53 Neigh | 0.20941 | 0.20941 | 0.20941 | 0.0 | 0.83 Comm | 0.29663 | 0.29663 | 0.29663 | 0.0 | 1.18 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.038596 | 0.038596 | 0.038596 | 0.0 | 0.15 Other | | 1.33 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46104 ave 46104 max 46104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46104 Ave neighs/atom = 397.448 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 : 88228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88228 -333.63944 -333.63944 -58.9967 104.28265 19.758453 -301.0312 -333.63944 0 88300 -333.63997 -333.63997 -3.5850434 -0.66759303 1.7272131 -11.81475 -333.63997 0 88400 -333.63999 -333.63999 -0.17693455 0.47649984 -0.87281299 -0.13449049 -333.63999 0 88500 -333.63999 -333.63999 -0.79024765 -0.21501162 -2.896175 0.74044371 -333.63999 0 88600 -333.63999 -333.63999 0.24469773 -0.31560921 0.56832894 0.48137346 -333.63999 0 88666 -333.63999 -333.63999 -0.0046503358 0.013883826 -0.0014513387 -0.026383495 -333.63999 0 Loop time of 13.5621 on 1 procs for 438 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 = -333.639441097 -333.639987859 -333.639987859 Force two-norm initial, final = 0.394053 5.86691e-05 Force max component initial, final = 0.360321 3.1581e-05 Final line search alpha, max atom move = 1 3.1581e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.012 | 12.012 | 12.012 | 0.0 | 88.57 Neigh | 0.63732 | 0.63732 | 0.63732 | 0.0 | 4.70 Comm | 0.2573 | 0.2573 | 0.2573 | 0.0 | 1.90 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.01 Other | | 0.6544 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46105 ave 46105 max 46105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46105 Ave neighs/atom = 397.457 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 : 88666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88666 -333.70093 -333.70093 -84.206382 158.12638 28.148685 -438.89421 -333.70093 0 88700 -333.70202 -333.70202 -2.6933064 51.762948 -65.61266 5.7697933 -333.70202 0 88800 -333.70213 -333.70213 -1.4529165 -4.2047224 2.2014192 -2.3554465 -333.70213 0 88900 -333.70213 -333.70213 -0.88564566 -1.3723892 0.4163465 -1.7008942 -333.70213 0 89000 -333.70213 -333.70213 -1.0299381 -0.44877586 -1.0695337 -1.5715048 -333.70213 0 89100 -333.70213 -333.70213 0.54218946 0.82437015 0.47984957 0.32234866 -333.70213 0 89200 -333.70213 -333.70213 -0.040052879 -0.33925972 -0.19574943 0.41485052 -333.70213 0 89300 -333.70213 -333.70213 -0.023364594 -0.035730071 0.049285544 -0.083649254 -333.70213 0 89400 -333.70213 -333.70213 0.00035358843 0.0026779405 -0.0046136404 0.0029964652 -333.70213 0 89430 -333.70213 -333.70213 0.0038955993 0.0055205454 0.0052752401 0.00089101236 -333.70213 0 Loop time of 23.1132 on 1 procs for 764 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 = -333.700932203 -333.702134339 -333.702134339 Force two-norm initial, final = 0.577378 1.06025e-05 Force max component initial, final = 0.525277 6.60539e-06 Final line search alpha, max atom move = 1 6.60539e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.394 | 21.394 | 21.394 | 0.0 | 92.56 Neigh | 0.49074 | 0.49074 | 0.49074 | 0.0 | 2.12 Comm | 0.26744 | 0.26744 | 0.26744 | 0.0 | 1.16 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.022086 | 0.022086 | 0.022086 | 0.0 | 0.10 Other | | 0.9388 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 Neighbor list builds = 61 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89430 -333.78215 -333.78215 -110.79792 204.58784 34.547866 -571.52946 -333.78215 0 89500 -333.78415 -333.78415 -7.1185344 -7.2497913 1.1450649 -15.250877 -333.78415 0 89600 -333.78422 -333.78422 2.5213663 3.9347597 2.8574849 0.77185449 -333.78422 0 89700 -333.78422 -333.78422 0.55639329 -0.57214593 -0.61447542 2.8558012 -333.78422 0 89800 -333.78422 -333.78422 0.4407738 -0.010302033 1.2078683 0.12475509 -333.78422 0 89900 -333.78422 -333.78422 0.038414863 0.074217021 0.04071669 0.00031087733 -333.78422 0 90000 -333.78422 -333.78422 0.0033934472 0.005582933 0.0026120343 0.0019853743 -333.78422 0 90100 -333.78422 -333.78422 0.00045214071 0.00039314564 0.00062869147 0.00033458503 -333.78422 0 90200 -333.78422 -333.78422 -2.2140844e-06 -5.4181864e-06 8.9114704e-07 -2.1152138e-06 -333.78422 0 90300 -333.78422 -333.78422 -9.514364e-08 -1.9104964e-07 -6.9246705e-08 -2.5134572e-08 -333.78422 0 90330 -333.78422 -333.78422 -4.0056723e-08 -6.1860898e-08 9.4803394e-09 -6.778961e-08 -333.78422 0 Loop time of 27.5463 on 1 procs for 900 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 = -333.782150718 -333.784222705 -333.784222705 Force two-norm initial, final = 0.751261 1.12179e-10 Force max component initial, final = 0.68391 8.11262e-11 Final line search alpha, max atom move = 1 8.11262e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.962 | 24.962 | 24.962 | 0.0 | 90.62 Neigh | 0.75155 | 0.75155 | 0.75155 | 0.0 | 2.73 Comm | 0.47717 | 0.47717 | 0.47717 | 0.0 | 1.73 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.042857 | 0.042857 | 0.042857 | 0.0 | 0.16 Other | | 1.312 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46089 ave 46089 max 46089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46089 Ave neighs/atom = 397.319 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 : 90330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90330 -333.88167 -333.88167 -121.18718 256.81666 54.769963 -675.14817 -333.88167 0 90400 -333.88457 -333.88457 28.483177 30.566699 -2.2879531 57.170786 -333.88457 0 90500 -333.88472 -333.88472 -0.57100785 0.81300171 -0.017252306 -2.508773 -333.88472 0 90600 -333.88472 -333.88472 -1.0742009 -1.3538531 -1.8872869 0.018537422 -333.88472 0 90700 -333.88472 -333.88472 0.027500417 1.0355818 -0.2411144 -0.71196611 -333.88472 0 90800 -333.88472 -333.88472 -0.085180298 -0.13129855 -0.013100585 -0.11114176 -333.88472 0 90897 -333.88472 -333.88472 0.036698592 0.043765403 0.068601492 -0.0022711195 -333.88472 0 Loop time of 17.7671 on 1 procs for 567 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 = -333.881674478 -333.884724384 -333.884724384 Force two-norm initial, final = 0.895672 0.000100064 Force max component initial, final = 0.807738 8.20593e-05 Final line search alpha, max atom move = 1 8.20593e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.565 | 15.565 | 15.565 | 0.0 | 87.60 Neigh | 0.95515 | 0.95515 | 0.95515 | 0.0 | 5.38 Comm | 0.38436 | 0.38436 | 0.38436 | 0.0 | 2.16 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0012994 | 0.0012994 | 0.0012994 | 0.0 | 0.01 Other | | 0.8612 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46064 ave 46064 max 46064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46064 Ave neighs/atom = 397.103 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 : 90897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90897 -333.99753 -333.99753 -142.38132 282.51771 70.051567 -779.71325 -333.99753 0 90900 -333.99891 -333.99891 -92.180916 -760.10218 585.30885 -101.74942 -333.99891 0 91000 -334.00156 -334.00156 3.4425078 -33.494015 12.653365 31.168173 -334.00156 0 91100 -334.00162 -334.00162 -1.1252394 -3.628113 -0.091213878 0.34360864 -334.00162 0 91200 -334.00162 -334.00162 0.35454127 0.43401963 0.13102477 0.49857942 -334.00162 0 91300 -334.00162 -334.00162 -0.00057289582 -0.0035244718 -0.0053420669 0.0071478513 -334.00162 0 91341 -334.00162 -334.00162 0.0002085798 -0.00041301038 0.00098266068 5.6089094e-05 -334.00162 0 Loop time of 14.0798 on 1 procs for 444 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 = -333.997530751 -334.001616801 -334.001616801 Force two-norm initial, final = 1.02898 3.09141e-06 Force max component initial, final = 0.932615 1.17512e-06 Final line search alpha, max atom move = 1 1.17512e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.104 | 12.104 | 12.104 | 0.0 | 85.97 Neigh | 0.95992 | 0.95992 | 0.95992 | 0.0 | 6.82 Comm | 0.22846 | 0.22846 | 0.22846 | 0.0 | 1.62 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.01 Other | | 0.7859 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 91341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91341 -334.1268 -334.1268 -166.23779 287.57866 81.652044 -867.94406 -334.1268 0 91400 -334.13158 -334.13158 29.690143 27.448435 58.028595 3.5933975 -334.13158 0 91500 -334.13191 -334.13191 1.8412325 8.0797267 0.28847602 -2.8445051 -334.13191 0 91600 -334.13193 -334.13193 -5.2339246 -4.0895568 -5.033939 -6.5782781 -334.13193 0 91700 -334.13193 -334.13193 -0.0054470785 0.013683627 -0.010124869 -0.019899994 -334.13193 0 91800 -334.13193 -334.13193 0.042994859 0.073289945 0.034301664 0.021392968 -334.13193 0 91900 -334.13193 -334.13193 -0.0035922904 -0.0055608488 0.0030146151 -0.0082306377 -334.13193 0 92000 -334.13193 -334.13193 -0.00062497248 -0.0011698809 -0.00056055088 -0.0001444856 -334.13193 0 92100 -334.13193 -334.13193 -3.0411017e-06 -1.631611e-05 -7.6824899e-06 1.4875295e-05 -334.13193 0 92121 -334.13193 -334.13193 2.2053002e-05 2.2793251e-05 2.3116699e-05 2.0249057e-05 -334.13193 0 Loop time of 24.0775 on 1 procs for 780 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 = -334.126800283 -334.131926817 -334.131926817 Force two-norm initial, final = 1.13485 4.58298e-08 Force max component initial, final = 1.03787 2.76356e-08 Final line search alpha, max atom move = 1 2.76356e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.228 | 21.228 | 21.228 | 0.0 | 88.17 Neigh | 0.96504 | 0.96504 | 0.96504 | 0.0 | 4.01 Comm | 0.48792 | 0.48792 | 0.48792 | 0.0 | 2.03 Output | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.00 Modify | 0.0018349 | 0.0018349 | 0.0018349 | 0.0 | 0.01 Other | | 1.394 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 397.552 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92121 -334.26586 -334.26586 -178.24205 278.89207 107.44145 -921.05968 -334.26586 0 92200 -334.27157 -334.27157 -0.31334282 -17.205908 19.682332 -3.4164527 -334.27157 0 92300 -334.27171 -334.27171 -2.3272623 -1.3532535 1.2083037 -6.8368371 -334.27171 0 92400 -334.27171 -334.27171 -0.52197689 -1.7677802 -1.6022708 1.8041203 -334.27171 0 92500 -334.27171 -334.27171 0.37071341 1.6225382 0.16708184 -0.67747984 -334.27171 0 92600 -334.27171 -334.27171 0.13235545 0.010299284 0.23401941 0.15274765 -334.27171 0 92700 -334.27171 -334.27171 0.21890618 0.22562995 0.086882688 0.34420589 -334.27171 0 92800 -334.27171 -334.27171 0.016840235 0.017301539 0.02302347 0.010195695 -334.27171 0 92900 -334.27171 -334.27171 0.0010100318 0.0011988794 0.00096848555 0.00086273035 -334.27171 0 93000 -334.27171 -334.27171 -2.8681794e-05 7.1894336e-07 -4.3511563e-05 -4.3252761e-05 -334.27171 0 93100 -334.27171 -334.27171 -6.9911583e-08 8.0850562e-08 -2.3936119e-07 -5.1224122e-08 -334.27171 0 93189 -334.27171 -334.27171 -7.2539349e-09 -1.0155056e-08 -6.9102612e-09 -4.6964874e-09 -334.27171 0 Loop time of 32.8924 on 1 procs for 1068 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 = -334.265859851 -334.271712904 -334.271712904 Force two-norm initial, final = 1.19724 1.69433e-11 Force max component initial, final = 1.10105 1.21326e-11 Final line search alpha, max atom move = 1 1.21326e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.98 | 29.98 | 29.98 | 0.0 | 91.15 Neigh | 1.1019 | 1.1019 | 1.1019 | 0.0 | 3.35 Comm | 0.45742 | 0.45742 | 0.45742 | 0.0 | 1.39 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.022788 | 0.022788 | 0.022788 | 0.0 | 0.07 Other | | 1.33 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 397.69 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 : 93189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93189 -334.40946 -334.40946 -190.415 236.77986 132.06162 -940.08649 -334.40946 0 93200 -334.41403 -334.41403 55.232508 3.4296532 57.682377 104.58549 -334.41403 0 93300 -334.41554 -334.41554 1.4343186 7.1378186 -22.787846 19.952983 -334.41554 0 93400 -334.41565 -334.41565 -1.0675668 0.11855414 3.6100104 -6.9312648 -334.41565 0 93500 -334.41566 -334.41566 0.015088702 -0.82153854 -0.95702363 1.8238283 -334.41566 0 93600 -334.41566 -334.41566 0.22888162 -0.012275859 0.34571289 0.35320784 -334.41566 0 93700 -334.41566 -334.41566 -0.0012419674 -0.015772246 -0.0032575176 0.015303861 -334.41566 0 93800 -334.41566 -334.41566 -0.0058411532 0.0010899854 -0.0093795669 -0.0092338782 -334.41566 0 93900 -334.41566 -334.41566 -0.000384331 -0.00038893546 -0.00037574389 -0.00038831366 -334.41566 0 94000 -334.41566 -334.41566 -5.460289e-08 -2.2474255e-09 -8.592582e-08 -7.5635425e-08 -334.41566 0 94060 -334.41566 -334.41566 5.922674e-10 -2.0932512e-09 -8.0005164e-10 4.670105e-09 -334.41566 0 Loop time of 27.1438 on 1 procs for 871 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 = -334.409457231 -334.415655746 -334.415655746 Force two-norm initial, final = 1.21037 1.77748e-11 Force max component initial, final = 1.12344 5.5823e-12 Final line search alpha, max atom move = 1 5.5823e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.671 | 23.671 | 23.671 | 0.0 | 87.21 Neigh | 1.396 | 1.396 | 1.396 | 0.0 | 5.14 Comm | 0.72239 | 0.72239 | 0.72239 | 0.0 | 2.66 Output | 0.020799 | 0.020799 | 0.020799 | 0.0 | 0.08 Modify | 0.0020452 | 0.0020452 | 0.0020452 | 0.0 | 0.01 Other | | 1.331 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46213 ave 46213 max 46213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46213 Ave neighs/atom = 398.388 Neighbor list builds = 146 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 : 94060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94060 -334.55132 -334.55132 -176.0205 197.4342 164.7863 -890.28201 -334.55132 0 94100 -334.55678 -334.55678 -20.794482 41.64403 -87.300153 -16.727323 -334.55678 0 94200 -334.55721 -334.55721 1.3248926 -1.178023 0.90618726 4.2465134 -334.55721 0 94300 -334.55722 -334.55722 -2.8707824 -1.6897782 -1.3633543 -5.5592146 -334.55722 0 94400 -334.55722 -334.55722 -0.73934594 -0.97228362 -0.26836076 -0.97739344 -334.55722 0 94500 -334.55722 -334.55722 -0.00082560674 -0.0016241225 0.00018331302 -0.0010360107 -334.55722 0 94600 -334.55722 -334.55722 -0.0002587687 0.00048077926 -0.0010605437 -0.00019654166 -334.55722 0 94700 -334.55722 -334.55722 -3.2048354e-05 -6.7703363e-05 3.2440005e-08 -2.8474139e-05 -334.55722 0 94800 -334.55722 -334.55722 -3.3308629e-07 -1.0465191e-06 3.8548251e-07 -3.3822225e-07 -334.55722 0 94900 -334.55722 -334.55722 5.1902141e-08 5.1727364e-08 2.8665585e-08 7.5313473e-08 -334.55722 0 94930 -334.55722 -334.55722 -3.8493636e-09 -3.9655722e-10 -1.2922817e-09 -9.859252e-09 -334.55722 0 Loop time of 26.6685 on 1 procs for 870 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 = -334.551315521 -334.557221836 -334.557221836 Force two-norm initial, final = 1.14844 1.404e-11 Force max component initial, final = 1.06359 1.17816e-11 Final line search alpha, max atom move = 1 1.17816e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.875 | 23.875 | 23.875 | 0.0 | 89.53 Neigh | 1.1216 | 1.1216 | 1.1216 | 0.0 | 4.21 Comm | 0.48064 | 0.48064 | 0.48064 | 0.0 | 1.80 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0019898 | 0.0019898 | 0.0019898 | 0.0 | 0.01 Other | | 1.189 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46197 ave 46197 max 46197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46197 Ave neighs/atom = 398.25 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94930 -334.68402 -334.68402 -159.99662 131.10294 204.17831 -815.27111 -334.68402 0 95000 -334.68898 -334.68898 -5.4662177 -7.2723846 12.511587 -21.637855 -334.68898 0 95100 -334.68913 -334.68913 -0.30192284 0.011043483 -0.35662632 -0.56018569 -334.68913 0 95200 -334.68914 -334.68914 0.15541377 -0.83694257 -1.0643608 2.3675447 -334.68914 0 95300 -334.68914 -334.68914 -0.032774274 -0.098230434 0.021782171 -0.021874558 -334.68914 0 95400 -334.68914 -334.68914 -0.014963047 0.015618088 -0.0012122776 -0.059294951 -334.68914 0 95478 -334.68914 -334.68914 0.0086077264 -0.008114743 0.028739866 0.0051980561 -334.68914 0 Loop time of 17.2217 on 1 procs for 548 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 = -334.684016143 -334.689138184 -334.689138184 Force two-norm initial, final = 1.05472 3.79547e-05 Force max component initial, final = 0.973701 3.43131e-05 Final line search alpha, max atom move = 1 3.43131e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.964 | 14.964 | 14.964 | 0.0 | 86.89 Neigh | 0.95227 | 0.95227 | 0.95227 | 0.0 | 5.53 Comm | 0.4184 | 0.4184 | 0.4184 | 0.0 | 2.43 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.01 Other | | 0.885 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46010 ave 46010 max 46010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46010 Ave neighs/atom = 396.638 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 : 95478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95478 -334.8001 -334.8001 -142.39228 33.983456 242.93887 -704.09915 -334.8001 0 95500 -334.80328 -334.80328 -35.087279 -61.256576 27.727856 -71.733118 -334.80328 0 95600 -334.80399 -334.80399 -27.269109 -53.011429 -6.977662 -21.818235 -334.80399 0 95700 -334.80402 -334.80402 -0.37740489 4.2246814 -4.8300672 -0.52682894 -334.80402 0 95800 -334.80402 -334.80402 0.41796262 0.65965995 0.67800408 -0.083776178 -334.80402 0 95900 -334.80403 -334.80403 0.0012852782 0.027311375 -0.018774923 -0.0046806168 -334.80403 0 96000 -334.80403 -334.80403 -0.00011286463 -0.00030538715 0.00017884814 -0.00021205487 -334.80403 0 96100 -334.80403 -334.80403 -6.7913483e-05 -2.6475872e-05 -0.00010291162 -7.4352955e-05 -334.80403 0 96200 -334.80403 -334.80403 -6.0012617e-07 -4.7452485e-07 -6.3899202e-07 -6.8686166e-07 -334.80403 0 96298 -334.80403 -334.80403 -5.5137354e-09 -1.2975933e-08 -1.1311084e-09 -2.4341651e-09 -334.80403 0 Loop time of 25.4178 on 1 procs for 820 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 = -334.800103279 -334.80402505 -334.80402505 Force two-norm initial, final = 0.923879 3.03173e-11 Force max component initial, final = 0.840714 1.54891e-11 Final line search alpha, max atom move = 1 1.54891e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.305 | 22.305 | 22.305 | 0.0 | 87.75 Neigh | 1.292 | 1.292 | 1.292 | 0.0 | 5.08 Comm | 0.56961 | 0.56961 | 0.56961 | 0.0 | 2.24 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.0018098 | 0.0018098 | 0.0018098 | 0.0 | 0.01 Other | | 1.249 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46034 ave 46034 max 46034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46034 Ave neighs/atom = 396.845 Neighbor list builds = 123 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 : 96298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96298 -334.89285 -334.89285 -117.38759 -72.02843 276.31675 -556.45108 -334.89285 0 96300 -334.89308 -334.89308 -105.71108 -113.39152 -176.77758 -26.964136 -334.89308 0 96400 -334.89536 -334.89536 17.542684 20.316494 21.418837 10.89272 -334.89536 0 96500 -334.89538 -334.89538 0.68292193 1.5306632 -0.15621542 0.67431798 -334.89538 0 96600 -334.89539 -334.89539 0.35451804 -0.38964775 0.76950165 0.68370021 -334.89539 0 96700 -334.89539 -334.89539 -0.011362495 0.041429403 0.013172316 -0.088689203 -334.89539 0 96707 -334.89539 -334.89539 0.0042066093 0.0066657113 0.00066412772 0.0052899888 -334.89539 0 Loop time of 12.9675 on 1 procs for 409 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 = -334.892854838 -334.895385215 -334.895385215 Force two-norm initial, final = 0.772229 2.21954e-05 Force max component initial, final = 0.664278 7.95629e-06 Final line search alpha, max atom move = 1 7.95629e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.406 | 11.406 | 11.406 | 0.0 | 87.96 Neigh | 0.8851 | 0.8851 | 0.8851 | 0.0 | 6.83 Comm | 0.091781 | 0.091781 | 0.091781 | 0.0 | 0.71 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.01 Other | | 0.5831 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46055 ave 46055 max 46055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46055 Ave neighs/atom = 397.026 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 : 96707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96707 -334.95757 -334.95757 -73.581685 -163.70857 323.14854 -380.18502 -334.95757 0 96800 -334.95884 -334.95884 -12.847536 -17.4331 -8.9927157 -12.116794 -334.95884 0 96900 -334.95884 -334.95884 0.5934536 0.50385476 1.4690577 -0.19255171 -334.95884 0 97000 -334.95884 -334.95884 0.81541536 1.1825036 -0.032881631 1.2966241 -334.95884 0 97100 -334.95884 -334.95884 -0.28556061 -0.8003865 -0.10853309 0.052237751 -334.95884 0 97200 -334.95884 -334.95884 0.20326398 0.17628344 -0.014027521 0.44753601 -334.95884 0 97300 -334.95884 -334.95884 0.0036168418 0.041849767 0.0011107172 -0.032109959 -334.95884 0 97400 -334.95884 -334.95884 -0.001319964 0.000270847 -0.0077302914 0.0034995524 -334.95884 0 97500 -334.95884 -334.95884 1.0555498e-08 -3.9904796e-06 3.8680567e-06 1.5408939e-07 -334.95884 0 97510 -334.95884 -334.95884 -4.4341991e-08 -7.1952758e-07 6.8685081e-07 -1.003492e-07 -334.95884 0 Loop time of 24.3275 on 1 procs for 803 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 = -334.957569247 -334.958842053 -334.958842053 Force two-norm initial, final = 0.641683 7.22697e-09 Force max component initial, final = 0.45378 1.88946e-09 Final line search alpha, max atom move = 1 1.88946e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.314 | 22.314 | 22.314 | 0.0 | 91.72 Neigh | 0.42271 | 0.42271 | 0.42271 | 0.0 | 1.74 Comm | 0.52251 | 0.52251 | 0.52251 | 0.0 | 2.15 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0020061 | 0.0020061 | 0.0020061 | 0.0 | 0.01 Other | | 1.066 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46082 ave 46082 max 46082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46082 Ave neighs/atom = 397.259 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 : 97510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97510 -334.99262 -334.99262 -34.952046 -253.33457 349.45592 -200.97749 -334.99262 0 97600 -334.99308 -334.99308 4.0076624 -2.8017806 1.0458846 13.778883 -334.99308 0 97700 -334.99309 -334.99309 2.1047162 1.2092628 3.1838815 1.9210045 -334.99309 0 97800 -334.99309 -334.99309 -0.041874691 0.02228427 -0.10375018 -0.044158164 -334.99309 0 97854 -334.99309 -334.99309 0.0050735647 0.027425372 -0.013459274 0.0012545963 -334.99309 0 Loop time of 10.8347 on 1 procs for 344 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 = -334.992623096 -334.993088107 -334.993088107 Force two-norm initial, final = 0.573204 3.70717e-05 Force max component initial, final = 0.41706 3.27377e-05 Final line search alpha, max atom move = 1 3.27377e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6881 | 9.6881 | 9.6881 | 0.0 | 89.42 Neigh | 0.48229 | 0.48229 | 0.48229 | 0.0 | 4.45 Comm | 0.13011 | 0.13011 | 0.13011 | 0.0 | 1.20 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.00 Modify | 0.021166 | 0.021166 | 0.021166 | 0.0 | 0.20 Other | | 0.5129 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46099 ave 46099 max 46099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46099 Ave neighs/atom = 397.405 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 : 97854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97854 -334.99988 -334.99988 -5.0418639 -337.63754 361.03483 -38.522886 -334.99988 0 97900 -335.00005 -335.00005 -0.42596083 -3.4204659 -3.7666085 5.9091919 -335.00005 0 98000 -335.00005 -335.00005 0.17971377 1.1631332 -0.33324465 -0.29074724 -335.00005 0 98100 -335.00005 -335.00005 0.051172835 -0.61482047 -0.27710702 1.045446 -335.00005 0 98200 -335.00005 -335.00005 -0.12733682 0.011655522 0.28309553 -0.6767615 -335.00005 0 98300 -335.00005 -335.00005 -0.010838416 -0.029664894 0.0017355678 -0.0045859211 -335.00005 0 98400 -335.00005 -335.00005 -5.6203948e-06 -4.4990057e-06 1.6948706e-05 -2.9310884e-05 -335.00005 0 98482 -335.00005 -335.00005 2.4987727e-06 -2.6943808e-05 3.7438023e-06 3.0696324e-05 -335.00005 0 Loop time of 18.7377 on 1 procs for 628 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 = -334.999877632 -335.000051599 -335.000051599 Force two-norm initial, final = 0.59208 5.00815e-08 Force max component initial, final = 0.430859 3.66337e-08 Final line search alpha, max atom move = 1 3.66337e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.136 | 17.136 | 17.136 | 0.0 | 91.45 Neigh | 0.1202 | 0.1202 | 0.1202 | 0.0 | 0.64 Comm | 0.46437 | 0.46437 | 0.46437 | 0.0 | 2.48 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.021735 | 0.021735 | 0.021735 | 0.0 | 0.12 Other | | 0.9951 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45870 ave 45870 max 45870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45870 Ave neighs/atom = 395.431 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 : 98482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98482 -334.98024 -334.98024 14.234738 -8.2129819 -61.824761 112.74196 -334.98024 0 98500 -334.98033 -334.98033 -5.8803059 0.25324692 -9.0819641 -8.8122006 -334.98033 0 98600 -334.98035 -334.98035 -0.44320923 -0.15622043 -0.77725779 -0.39614948 -334.98035 0 98700 -334.98035 -334.98035 -0.24937289 -0.68552145 -0.11927681 0.056679585 -334.98035 0 98800 -334.98035 -334.98035 -0.15253725 -0.47264227 -0.0018549106 0.016885425 -334.98035 0 98900 -334.98035 -334.98035 -0.010480706 -0.018668731 -0.015444862 0.0026714743 -334.98035 0 99000 -334.98035 -334.98035 -0.0027113247 -0.0014200751 -0.0051213868 -0.0015925123 -334.98035 0 99100 -334.98035 -334.98035 -5.1569447e-06 -1.6413746e-05 7.5689208e-06 -6.6260088e-06 -334.98035 0 99200 -334.98035 -334.98035 5.0710595e-08 2.1235436e-06 -1.0227392e-06 -9.4867256e-07 -334.98035 0 99300 -334.98035 -334.98035 1.1748544e-08 -1.3029458e-08 2.6212797e-08 2.2062291e-08 -334.98035 0 99352 -334.98035 -334.98035 3.5147207e-09 -3.9333064e-10 4.5858863e-09 6.3516066e-09 -334.98035 0 Loop time of 26.0198 on 1 procs for 870 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 = -334.980237377 -334.98034897 -334.98034897 Force two-norm initial, final = 0.15953 1.05456e-11 Force max component initial, final = 0.134545 7.5795e-12 Final line search alpha, max atom move = 1 7.5795e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.172 | 24.172 | 24.172 | 0.0 | 92.90 Neigh | 0.20171 | 0.20171 | 0.20171 | 0.0 | 0.78 Comm | 0.4093 | 0.4093 | 0.4093 | 0.0 | 1.57 Output | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.00 Modify | 0.0020027 | 0.0020027 | 0.0020027 | 0.0 | 0.01 Other | | 1.235 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46091 ave 46091 max 46091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46091 Ave neighs/atom = 397.336 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 : 99352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99352 -334.9604 -334.9604 20.96572 -396.54815 339.93353 119.51179 -334.9604 0 99400 -334.96068 -334.96068 8.6510096 9.6761432 10.812187 5.4646983 -334.96068 0 99500 -334.96069 -334.96069 -1.5857431 0.065861078 -1.4304624 -3.392628 -334.96069 0 99600 -334.96069 -334.96069 -0.57322856 -1.0184335 -0.49179016 -0.20946205 -334.96069 0 99700 -334.96069 -334.96069 -0.10857035 0.020758 -0.030357686 -0.31611135 -334.96069 0 99800 -334.96069 -334.96069 -0.0095292217 -0.013574478 -0.013012945 -0.0020002428 -334.96069 0 99868 -334.96069 -334.96069 -0.00027711798 0.00034719528 0.00022585259 -0.0014044018 -334.96069 0 Loop time of 15.543 on 1 procs for 516 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 = -334.960398859 -334.960686266 -334.960686266 Force two-norm initial, final = 0.641041 2.09924e-06 Force max component initial, final = 0.473246 1.67594e-06 Final line search alpha, max atom move = 1 1.67594e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.932 | 13.932 | 13.932 | 0.0 | 89.64 Neigh | 0.26776 | 0.26776 | 0.26776 | 0.0 | 1.72 Comm | 0.36731 | 0.36731 | 0.36731 | 0.0 | 2.36 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.042405 | 0.042405 | 0.042405 | 0.0 | 0.27 Other | | 0.9328 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45852 ave 45852 max 45852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45852 Ave neighs/atom = 395.276 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 : 99868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99868 -334.92498 -334.92498 44.288813 -410.2241 325.85027 217.24027 -334.92498 0 99900 -334.92548 -334.92548 3.7187904 8.9834576 -8.1510784 10.323992 -334.92548 0 100000 -334.92551 -334.92551 -0.25993562 -0.44790478 -2.3261482 1.9942461 -334.92551 0 100100 -334.92551 -334.92551 -0.088106901 0.31402851 -0.14041081 -0.43793839 -334.92551 0 100200 -334.92551 -334.92551 -0.087134631 0.10097263 -0.22378231 -0.13859421 -334.92551 0 100300 -334.92551 -334.92551 0.0048903125 0.0031859522 0.0056743691 0.0058106163 -334.92551 0 100344 -334.92551 -334.92551 -0.00035841607 0.0021766173 0.0010162206 -0.0042680861 -334.92551 0 Loop time of 14.6655 on 1 procs for 476 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 = -334.924982065 -334.925514207 -334.925514207 Force two-norm initial, final = 0.681363 5.85914e-06 Force max component initial, final = 0.489581 5.09331e-06 Final line search alpha, max atom move = 1 5.09331e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.989 | 12.989 | 12.989 | 0.0 | 88.57 Neigh | 0.5699 | 0.5699 | 0.5699 | 0.0 | 3.89 Comm | 0.23799 | 0.23799 | 0.23799 | 0.0 | 1.62 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.021379 | 0.021379 | 0.021379 | 0.0 | 0.15 Other | | 0.847 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45825 ave 45825 max 45825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45825 Ave neighs/atom = 395.043 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 : 100344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100344 -334.88118 -334.88118 57.254007 -390.47322 291.87871 270.35653 -334.88118 0 100400 -334.88186 -334.88186 3.1271945 30.617186 -10.233814 -11.001788 -334.88186 0 100500 -334.88188 -334.88188 -0.53988121 -0.83660164 -0.20568872 -0.57735329 -334.88188 0 100600 -334.88188 -334.88188 0.0037967696 0.0070377332 -0.010650586 0.015003161 -334.88188 0 100700 -334.88188 -334.88188 -4.949821e-05 -7.1517522e-05 -3.8250876e-05 -3.8726232e-05 -334.88188 0 100800 -334.88188 -334.88188 -1.7052845e-07 -1.5624535e-07 -7.6481093e-08 -2.7885892e-07 -334.88188 0 100829 -334.88188 -334.88188 -5.0909588e-09 8.4727654e-09 2.5835503e-09 -2.6329192e-08 -334.88188 0 Loop time of 14.8615 on 1 procs for 485 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 = -334.881179114 -334.881875321 -334.881875321 Force two-norm initial, final = 0.672284 4.59096e-11 Force max component initial, final = 0.466036 3.14213e-11 Final line search alpha, max atom move = 1 3.14213e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.836 | 13.836 | 13.836 | 0.0 | 93.10 Neigh | 0.34324 | 0.34324 | 0.34324 | 0.0 | 2.31 Comm | 0.20881 | 0.20881 | 0.20881 | 0.0 | 1.41 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.01 Other | | 0.472 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45617 ave 45617 max 45617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45617 Ave neighs/atom = 393.25 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 : 100829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100829 -334.83593 -334.83593 55.978672 -346.51887 250.86184 263.59304 -334.83593 0 100900 -334.83659 -334.83659 -2.0145066 9.2927435 -9.7574662 -5.578797 -334.83659 0 101000 -334.83662 -334.83662 3.5662574 3.7133201 5.3499982 1.6354539 -334.83662 0 101100 -334.83662 -334.83662 -0.28806466 -0.028966882 -0.22110111 -0.61412598 -334.83662 0 101200 -334.83662 -334.83662 8.2072867e-05 0.0006095894 -0.00051791393 0.00015454313 -334.83662 0 101300 -334.83662 -334.83662 1.9910444e-07 9.5004203e-07 -3.9886674e-07 4.6138041e-08 -334.83662 0 101400 -334.83662 -334.83662 -3.0182056e-08 -3.7565445e-08 -4.4978824e-08 -8.0018995e-09 -334.83662 0 101470 -334.83662 -334.83662 1.6867611e-09 -1.9382391e-09 1.0248725e-08 -3.2502024e-09 -334.83662 0 Loop time of 19.7075 on 1 procs for 641 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 = -334.835934966 -334.836618757 -334.836618757 Force two-norm initial, final = 0.608024 1.51697e-11 Force max component initial, final = 0.413608 1.22312e-11 Final line search alpha, max atom move = 1 1.22312e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.541 | 17.541 | 17.541 | 0.0 | 89.01 Neigh | 0.65492 | 0.65492 | 0.65492 | 0.0 | 3.32 Comm | 0.54068 | 0.54068 | 0.54068 | 0.0 | 2.74 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.017733 | 0.017733 | 0.017733 | 0.0 | 0.09 Other | | 0.9526 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45637 ave 45637 max 45637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45637 Ave neighs/atom = 393.422 Neighbor list builds = 61 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101470 -334.79469 -334.79469 47.879775 -311.85155 199.98959 255.50129 -334.79469 0 101500 -334.79522 -334.79522 -9.0588252 -29.893959 -11.205474 13.922957 -334.79522 0 101600 -334.79525 -334.79525 -0.2659125 -1.1276715 -0.63012581 0.96005985 -334.79525 0 101700 -334.79525 -334.79525 -0.46874181 -0.8091302 -1.0285072 0.43141195 -334.79525 0 101800 -334.79525 -334.79525 -0.085150474 0.051688803 -0.10073538 -0.20640484 -334.79525 0 101900 -334.79525 -334.79525 -0.010245992 -0.0097952048 -0.010375791 -0.010566982 -334.79525 0 102000 -334.79525 -334.79525 -0.000101261 -0.00024275536 -0.00027512677 0.00021409914 -334.79525 0 102100 -334.79525 -334.79525 -3.0423385e-07 -2.6010546e-07 -2.5977019e-07 -3.9282589e-07 -334.79525 0 102200 -334.79525 -334.79525 -1.8671162e-08 -1.5526246e-08 -2.8683973e-08 -1.1803266e-08 -334.79525 0 102215 -334.79525 -334.79525 1.1898335e-08 4.1858395e-10 3.9061472e-08 -3.7850499e-09 -334.79525 0 Loop time of 22.6078 on 1 procs for 745 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 = -334.794688219 -334.795253138 -334.795253138 Force two-norm initial, final = 0.544843 5.72773e-11 Force max component initial, final = 0.372259 4.66227e-11 Final line search alpha, max atom move = 1 4.66227e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.7 | 20.7 | 20.7 | 0.0 | 91.56 Neigh | 0.31493 | 0.31493 | 0.31493 | 0.0 | 1.39 Comm | 0.47035 | 0.47035 | 0.47035 | 0.0 | 2.08 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.0017748 | 0.0017748 | 0.0017748 | 0.0 | 0.01 Other | | 1.12 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45612 ave 45612 max 45612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45612 Ave neighs/atom = 393.207 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 : 102215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102215 -334.76174 -334.76174 34.270116 -248.70402 149.08856 202.42581 -334.76174 0 102300 -334.76209 -334.76209 0.54366379 0.5079006 0.41819473 0.70489605 -334.76209 0 102400 -334.76209 -334.76209 0.46956955 0.71588083 0.3345623 0.35826551 -334.76209 0 102500 -334.76209 -334.76209 0.48298638 0.19722715 0.57572162 0.67601038 -334.76209 0 102600 -334.76209 -334.76209 0.088288248 0.10039406 0.16806553 -0.0035948379 -334.76209 0 102700 -334.76209 -334.76209 0.0050050785 0.012321607 0.00065749279 0.002036136 -334.76209 0 102800 -334.76209 -334.76209 0.000297771 -0.00019867053 0.00067079116 0.00042119239 -334.76209 0 102900 -334.76209 -334.76209 1.2505203e-06 3.0903748e-06 -6.830415e-06 7.4916011e-06 -334.76209 0 102976 -334.76209 -334.76209 2.0332179e-07 5.8573878e-06 -7.3094586e-06 2.0620363e-06 -334.76209 0 Loop time of 23.0579 on 1 procs for 761 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 = -334.761738116 -334.762092123 -334.762092123 Force two-norm initial, final = 0.428323 1.15449e-08 Force max component initial, final = 0.296899 8.72519e-09 Final line search alpha, max atom move = 1 8.72519e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.419 | 21.419 | 21.419 | 0.0 | 92.89 Neigh | 0.34529 | 0.34529 | 0.34529 | 0.0 | 1.50 Comm | 0.32046 | 0.32046 | 0.32046 | 0.0 | 1.39 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0018108 | 0.0018108 | 0.0018108 | 0.0 | 0.01 Other | | 0.9712 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45648 ave 45648 max 45648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45648 Ave neighs/atom = 393.517 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102976 -334.74021 -334.74021 9.4218104 -169.61108 93.241374 104.63514 -334.74021 0 103000 -334.74033 -334.74033 -0.17718853 -0.89616517 0.93881727 -0.57421769 -334.74033 0 103100 -334.74034 -334.74034 0.20571438 0.63707489 0.41203721 -0.43196898 -334.74034 0 103200 -334.74034 -334.74034 0.039334162 0.32367797 0.059035684 -0.26471117 -334.74034 0 103300 -334.74034 -334.74034 -0.026673585 -0.03547537 -0.013683514 -0.030861873 -334.74034 0 103400 -334.74034 -334.74034 2.499203e-05 -4.3540895e-05 8.3873556e-05 3.4643428e-05 -334.74034 0 103500 -334.74034 -334.74034 1.3974817e-08 -2.4463819e-08 1.1321368e-08 5.5066903e-08 -334.74034 0 103600 -334.74034 -334.74034 -3.6331845e-09 1.6114867e-08 -2.3865833e-08 -3.1485871e-09 -334.74034 0 103644 -334.74034 -334.74034 -2.3648037e-09 -1.3135904e-09 -7.4519448e-10 -5.0356263e-09 -334.74034 0 Loop time of 20.1107 on 1 procs for 668 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 = -334.740205775 -334.740340587 -334.740340587 Force two-norm initial, final = 0.266789 6.93747e-12 Force max component initial, final = 0.202489 6.01144e-12 Final line search alpha, max atom move = 1 6.01144e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.585 | 18.585 | 18.585 | 0.0 | 92.42 Neigh | 0.16271 | 0.16271 | 0.16271 | 0.0 | 0.81 Comm | 0.3518 | 0.3518 | 0.3518 | 0.0 | 1.75 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.01 Other | | 1.009 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7475 ave 7475 max 7475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 393.552 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 : 103644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103644 -334.7319 -334.7319 4.4510455 -64.685796 32.910596 45.128337 -334.7319 0 103700 -334.73192 -334.73192 -0.63292754 -1.6254864 -0.2550543 -0.018241873 -334.73192 0 103800 -334.73193 -334.73193 -0.1483438 0.49372127 -1.0336375 0.094884865 -334.73193 0 103900 -334.73193 -334.73193 0.48691527 0.9968583 0.11271658 0.35117093 -334.73193 0 104000 -334.73193 -334.73193 0.053585969 -0.05541744 -0.13716107 0.35333642 -334.73193 0 104100 -334.73193 -334.73193 -0.00018278986 -0.0050452347 0.00015645447 0.0043404106 -334.73193 0 104200 -334.73193 -334.73193 -0.00014588724 -0.00017712621 -0.00011342755 -0.00014710797 -334.73193 0 104300 -334.73193 -334.73193 -3.8587338e-07 -8.1193023e-07 1.7848511e-06 -2.130541e-06 -334.73193 0 104400 -334.73193 -334.73193 -9.176979e-09 1.0295894e-08 -9.7964412e-10 -3.6847187e-08 -334.73193 0 104500 -334.73193 -334.73193 2.2889732e-09 1.3557036e-08 -8.6394036e-11 -6.6037225e-09 -334.73193 0 104600 -334.73193 -334.73193 1.8566366e-10 3.6319546e-09 -1.5436403e-09 -1.5313234e-09 -334.73193 0 104668 -334.73193 -334.73193 -2.242818e-09 -5.5757367e-09 -7.8943063e-10 -3.6328679e-10 -334.73193 0 Loop time of 30.2806 on 1 procs for 1024 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 = -334.731899746 -334.731925752 -334.731925752 Force two-norm initial, final = 0.103923 6.8211e-12 Force max component initial, final = 0.0772258 6.65705e-12 Final line search alpha, max atom move = 1 6.65705e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.081 | 28.081 | 28.081 | 0.0 | 92.73 Neigh | 0.086187 | 0.086187 | 0.086187 | 0.0 | 0.28 Comm | 0.50295 | 0.50295 | 0.50295 | 0.0 | 1.66 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.0028911 | 0.0028911 | 0.0028911 | 0.0 | 0.01 Other | | 1.608 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45684 ave 45684 max 45684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45684 Ave neighs/atom = 393.828 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 : 104668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104668 -334.73748 -334.73748 -13.231621 29.181518 -22.932418 -45.943962 -334.73748 0 104700 -334.73749 -334.73749 -0.45094093 -1.350857 0.28524547 -0.28721126 -334.73749 0 104800 -334.73749 -334.73749 -0.14246442 -0.0045988248 -0.25924553 -0.16354889 -334.73749 0 104900 -334.73749 -334.73749 0.18777245 0.15402363 0.23518785 0.17410588 -334.73749 0 105000 -334.73749 -334.73749 0.032629355 0.025499828 0.033850517 0.03853772 -334.73749 0 105100 -334.73749 -334.73749 -0.0002806694 -0.00060370441 9.7487584e-05 -0.00033579137 -334.73749 0 105200 -334.73749 -334.73749 6.1022829e-07 -1.7101378e-06 -1.8637863e-06 5.4046089e-06 -334.73749 0 105255 -334.73749 -334.73749 2.2696939e-08 5.3260421e-08 1.3504802e-07 -1.2021763e-07 -334.73749 0 Loop time of 17.4631 on 1 procs for 587 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 = -334.737476018 -334.737491409 -334.737491409 Force two-norm initial, final = 0.0721429 2.30546e-10 Force max component initial, final = 0.0548511 1.61229e-10 Final line search alpha, max atom move = 1 1.61229e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.129 | 16.129 | 16.129 | 0.0 | 92.36 Neigh | 0.030805 | 0.030805 | 0.030805 | 0.0 | 0.18 Comm | 0.28084 | 0.28084 | 0.28084 | 0.0 | 1.61 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.01 Other | | 1.021 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45684 ave 45684 max 45684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45684 Ave neighs/atom = 393.828 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 : 105255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105255 -334.75644 -334.75644 -23.302996 125.67792 -87.720865 -107.86604 -334.75644 0 105300 -334.75656 -334.75656 2.2713355 1.7402018 2.681372 2.3924327 -334.75656 0 105400 -334.75656 -334.75656 -0.20518894 0.60767092 -0.13284956 -1.0903882 -334.75656 0 105500 -334.75656 -334.75656 0.14272948 0.5518701 0.28991872 -0.41360039 -334.75656 0 105600 -334.75656 -334.75656 0.063573816 -0.021922269 -0.22739046 0.44003417 -334.75656 0 105679 -334.75656 -334.75656 0.0072464293 -0.026057218 0.029045194 0.018751312 -334.75656 0 Loop time of 12.8235 on 1 procs for 424 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 = -334.75644383 -334.756560455 -334.756560455 Force two-norm initial, final = 0.227731 5.21131e-05 Force max component initial, final = 0.15004 3.4677e-05 Final line search alpha, max atom move = 1 3.4677e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.655 | 11.655 | 11.655 | 0.0 | 90.89 Neigh | 0.16308 | 0.16308 | 0.16308 | 0.0 | 1.27 Comm | 0.20089 | 0.20089 | 0.20089 | 0.0 | 1.57 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.021358 | 0.021358 | 0.021358 | 0.0 | 0.17 Other | | 0.7828 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45696 ave 45696 max 45696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45696 Ave neighs/atom = 393.931 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105679 -334.78709 -334.78709 -30.891996 222.76301 -135.71906 -179.71994 -334.78709 0 105700 -334.78736 -334.78736 24.901517 40.194668 -15.541189 50.051072 -334.78736 0 105800 -334.78739 -334.78739 -0.42010762 -0.95407457 0.14303912 -0.4492874 -334.78739 0 105900 -334.78739 -334.78739 0.0080292162 0.089704808 -0.11420457 0.048587411 -334.78739 0 106000 -334.78739 -334.78739 -0.0035443302 -0.02769144 0.011055925 0.0060025252 -334.78739 0 106070 -334.78739 -334.78739 -0.022155623 -0.022083903 -0.01620245 -0.028180516 -334.78739 0 Loop time of 11.9935 on 1 procs for 391 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 = -334.787092469 -334.787393158 -334.787393158 Force two-norm initial, final = 0.38406 4.71728e-05 Force max component initial, final = 0.265936 3.36444e-05 Final line search alpha, max atom move = 1 3.36444e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.846 | 10.846 | 10.846 | 0.0 | 90.43 Neigh | 0.40285 | 0.40285 | 0.40285 | 0.0 | 3.36 Comm | 0.21919 | 0.21919 | 0.21919 | 0.0 | 1.83 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.01 Other | | 0.5246 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45716 ave 45716 max 45716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45716 Ave neighs/atom = 394.103 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106070 -334.82659 -334.82659 -38.208325 301.63042 -192.79095 -223.46444 -334.82659 0 106100 -334.82707 -334.82707 -7.5476259 -24.214849 -4.6385661 6.2105371 -334.82707 0 106200 -334.8271 -334.8271 -1.0790251 -1.0883824 -3.7005565 1.5518636 -334.8271 0 106300 -334.8271 -334.8271 0.072813431 -0.044931368 0.035505035 0.22786663 -334.8271 0 106400 -334.8271 -334.8271 -0.0019626749 0.10856288 0.12690638 -0.24135729 -334.8271 0 106474 -334.8271 -334.8271 0.0024836127 0.0027029683 0.0027390945 0.0020087754 -334.8271 0 Loop time of 12.5853 on 1 procs for 404 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 = -334.826592882 -334.827100426 -334.827100426 Force two-norm initial, final = 0.511037 6.91851e-06 Force max component initial, final = 0.360072 3.27019e-06 Final line search alpha, max atom move = 1 3.27019e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.353 | 11.353 | 11.353 | 0.0 | 90.21 Neigh | 0.39359 | 0.39359 | 0.39359 | 0.0 | 3.13 Comm | 0.31674 | 0.31674 | 0.31674 | 0.0 | 2.52 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.00 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.01 Other | | 0.5207 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45747 ave 45747 max 45747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45747 Ave neighs/atom = 394.371 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 : 106474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106474 -334.87096 -334.87096 -49.109924 344.05011 -240.35655 -251.02333 -334.87096 0 106500 -334.87152 -334.87152 -7.1862434 20.813176 -16.689084 -25.682822 -334.87152 0 106600 -334.87161 -334.87161 -0.097838057 1.3765137 -0.46951394 -1.200514 -334.87161 0 106700 -334.87161 -334.87161 -0.62775539 -0.6295772 -0.35426486 -0.89942412 -334.87161 0 106800 -334.87161 -334.87161 0.11770919 0.41815879 0.036576455 -0.10160766 -334.87161 0 106900 -334.87161 -334.87161 0.0060097443 0.10170181 -0.14564226 0.061969682 -334.87161 0 107000 -334.87161 -334.87161 0.0011240161 0.0015553886 0.0004549085 0.0013617512 -334.87161 0 107100 -334.87161 -334.87161 8.4454923e-06 0.00013829688 1.2582201e-05 -0.00012554261 -334.87161 0 107112 -334.87161 -334.87161 7.6921929e-05 3.9667755e-05 -1.6998785e-05 0.00020809682 -334.87161 0 Loop time of 19.4301 on 1 procs for 638 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 = -334.870959711 -334.871608383 -334.871608383 Force two-norm initial, final = 0.591589 2.69854e-07 Force max component initial, final = 0.410686 2.48424e-07 Final line search alpha, max atom move = 1 2.48424e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.632 | 17.632 | 17.632 | 0.0 | 90.74 Neigh | 0.34332 | 0.34332 | 0.34332 | 0.0 | 1.77 Comm | 0.39949 | 0.39949 | 0.39949 | 0.0 | 2.06 Output | 0.020735 | 0.020735 | 0.020735 | 0.0 | 0.11 Modify | 0.021848 | 0.021848 | 0.021848 | 0.0 | 0.11 Other | | 1.013 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 107112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107112 -334.91476 -334.91476 -53.189178 378.53353 -280.85442 -257.24665 -334.91476 0 107200 -334.91543 -334.91543 -3.3481577 -5.9082842 -0.35596477 -3.7802241 -334.91543 0 107300 -334.91544 -334.91544 0.14534889 1.1188593 1.003616 -1.6864286 -334.91544 0 107400 -334.91544 -334.91544 -0.098128563 -0.59887297 0.038823612 0.26566367 -334.91544 0 107500 -334.91544 -334.91544 -0.52943353 -0.42645201 -0.46671848 -0.69513009 -334.91544 0 107600 -334.91544 -334.91544 0.00016015216 0.00055375344 0.00094744525 -0.0010207422 -334.91544 0 107605 -334.91544 -334.91544 -0.00033737265 0.0024505466 -0.0024260595 -0.001036605 -334.91544 0 Loop time of 15.3358 on 1 procs for 493 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 = -334.914764907 -334.915441433 -334.915441433 Force two-norm initial, final = 0.647901 4.49189e-06 Force max component initial, final = 0.451817 2.92369e-06 Final line search alpha, max atom move = 1 2.92369e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.77 | 13.77 | 13.77 | 0.0 | 89.79 Neigh | 0.56896 | 0.56896 | 0.56896 | 0.0 | 3.71 Comm | 0.33912 | 0.33912 | 0.33912 | 0.0 | 2.21 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.01 Other | | 0.6564 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46003 ave 46003 max 46003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46003 Ave neighs/atom = 396.578 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 : 107605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107605 -334.95163 -334.95163 -49.55936 400.51829 -320.03733 -229.15904 -334.95163 0 107700 -334.95219 -334.95219 -14.023381 -3.6524337 -13.941165 -24.476543 -334.95219 0 107800 -334.95219 -334.95219 -0.21781219 -0.99082173 -0.39248237 0.72986754 -334.95219 0 107900 -334.95219 -334.95219 -0.29918556 -1.0301244 -0.48959219 0.62215991 -334.95219 0 108000 -334.95219 -334.95219 -0.27600203 -0.39414284 0.060558105 -0.49442137 -334.95219 0 108100 -334.95219 -334.95219 -0.0040947474 -0.0030295599 0.0056936842 -0.014948367 -334.95219 0 108200 -334.95219 -334.95219 -0.00048933846 -0.00058550966 -0.00072101289 -0.00016149282 -334.95219 0 108234 -334.95219 -334.95219 -0.00019485136 0.00091190807 -0.00077120027 -0.00072526189 -334.95219 0 Loop time of 19.3671 on 1 procs for 629 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.951626766 -334.952190639 -334.952190639 Force two-norm initial, final = 0.674992 1.806e-06 Force max component initial, final = 0.478023 1.08787e-06 Final line search alpha, max atom move = 1 1.08787e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.58 | 17.58 | 17.58 | 0.0 | 90.77 Neigh | 0.65488 | 0.65488 | 0.65488 | 0.0 | 3.38 Comm | 0.33899 | 0.33899 | 0.33899 | 0.0 | 1.75 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 0.01 Other | | 0.7917 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46047 ave 46047 max 46047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46047 Ave neighs/atom = 396.957 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 : 108234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108234 -334.97446 -334.97446 -32.248932 389.82184 -342.41271 -144.15592 -334.97446 0 108300 -334.97478 -334.97478 -0.2679542 -5.7757979 12.221515 -7.24958 -334.97478 0 108400 -334.97479 -334.97479 -0.28197886 -0.11746984 0.6226933 -1.35116 -334.97479 0 108500 -334.97479 -334.97479 1.1615526 0.74921027 1.9081989 0.82724858 -334.97479 0 108600 -334.97479 -334.97479 -0.053925474 0.046077846 -0.18505807 -0.022796198 -334.97479 0 108700 -334.97479 -334.97479 -0.02384368 -0.027255874 -0.018366451 -0.025908716 -334.97479 0 108800 -334.97479 -334.97479 -0.0022577453 -0.002395573 -0.0016450673 -0.0027325955 -334.97479 0 108900 -334.97479 -334.97479 -0.00040133487 -0.00023882368 -0.00036869913 -0.0005964818 -334.97479 0 108932 -334.97479 -334.97479 3.6530884e-05 0.0002545159 -2.6846926e-05 -0.00011807632 -334.97479 0 Loop time of 21.189 on 1 procs for 698 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 = -334.97445577 -334.974787131 -334.974787131 Force two-norm initial, final = 0.644663 5.13255e-07 Force max component initial, final = 0.465225 3.03614e-07 Final line search alpha, max atom move = 1 3.03614e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.393 | 19.393 | 19.393 | 0.0 | 91.52 Neigh | 0.38446 | 0.38446 | 0.38446 | 0.0 | 1.81 Comm | 0.5026 | 0.5026 | 0.5026 | 0.0 | 2.37 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.0016332 | 0.0016332 | 0.0016332 | 0.0 | 0.01 Other | | 0.9073 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46047 ave 46047 max 46047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46047 Ave neighs/atom = 396.957 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 : 108932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108932 -334.97639 -334.97639 1.6211324 358.17051 -345.1096 -8.1975143 -334.97639 0 109000 -334.97655 -334.97655 -0.38842942 2.5630437 -1.7577162 -1.9706158 -334.97655 0 109100 -334.97655 -334.97655 0.61575898 0.45682257 1.0553811 0.33507326 -334.97655 0 109200 -334.97655 -334.97655 0.12103134 0.10395492 0.071874942 0.18726417 -334.97655 0 109300 -334.97655 -334.97655 -0.0017072132 -0.12418516 -0.093730003 0.21279352 -334.97655 0 109400 -334.97655 -334.97655 -6.4622504e-05 -0.0010681537 0.00076339636 0.0001108898 -334.97655 0 109500 -334.97655 -334.97655 -7.1334992e-06 -7.1986586e-06 -6.1534029e-06 -8.048436e-06 -334.97655 0 109600 -334.97655 -334.97655 1.4736311e-10 -6.1317948e-09 -1.3736875e-08 2.0310759e-08 -334.97655 0 109672 -334.97655 -334.97655 1.2030152e-10 6.1781488e-10 5.034292e-10 -7.6033951e-10 -334.97655 0 Loop time of 22.1619 on 1 procs for 740 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 = -334.976391852 -334.976554591 -334.976554591 Force two-norm initial, final = 0.593833 2.13443e-12 Force max component initial, final = 0.427431 9.07378e-13 Final line search alpha, max atom move = 1 9.07378e-13 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.809 | 20.809 | 20.809 | 0.0 | 93.90 Neigh | 0.049028 | 0.049028 | 0.049028 | 0.0 | 0.22 Comm | 0.31991 | 0.31991 | 0.31991 | 0.0 | 1.44 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.018041 | 0.018041 | 0.018041 | 0.0 | 0.08 Other | | 0.9652 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46255 ave 46255 max 46255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46255 Ave neighs/atom = 398.75 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 : 109672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109672 -334.95183 -334.95183 35.438673 291.53433 -342.78079 157.56248 -334.95183 0 109700 -334.95213 -334.95213 -3.6231936 -14.003081 2.4928879 0.64061176 -334.95213 0 109800 -334.95216 -334.95216 -1.3085381 0.41903718 -3.7635491 -0.58110235 -334.95216 0 109900 -334.95216 -334.95216 -1.2025777 -0.2084213 -1.1530634 -2.2462483 -334.95216 0 110000 -334.95216 -334.95216 -0.44138975 -0.90589944 0.1734909 -0.59176072 -334.95216 0 110100 -334.95216 -334.95216 -0.13672554 -0.33963445 -0.35905802 0.28851584 -334.95216 0 110200 -334.95216 -334.95216 -0.03153404 -0.016309861 0.01282276 -0.09111502 -334.95216 0 110300 -334.95216 -334.95216 -0.062627365 -0.1256797 -0.043181787 -0.019020611 -334.95216 0 110400 -334.95216 -334.95216 0.035453771 0.036715135 -0.037690667 0.10733684 -334.95216 0 110500 -334.95216 -334.95216 -8.5022209e-06 -1.835471e-05 -4.0853877e-05 3.3701924e-05 -334.95216 0 110501 -334.95216 -334.95216 0.0011345127 0.00060058269 0.0016009413 0.001202014 -334.95216 0 Loop time of 24.9971 on 1 procs for 829 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 = -334.951831606 -334.95215713 -334.95215713 Force two-norm initial, final = 0.571851 2.50367e-06 Force max component initial, final = 0.409066 1.91126e-06 Final line search alpha, max atom move = 1 1.91126e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.104 | 23.104 | 23.104 | 0.0 | 92.43 Neigh | 0.12518 | 0.12518 | 0.12518 | 0.0 | 0.50 Comm | 0.51249 | 0.51249 | 0.51249 | 0.0 | 2.05 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0018845 | 0.0018845 | 0.0018845 | 0.0 | 0.01 Other | | 1.253 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46247 ave 46247 max 46247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46247 Ave neighs/atom = 398.681 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 : 110501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110501 -334.89791 -334.89791 62.754661 189.37425 -324.58663 323.47637 -334.89791 0 110600 -334.89884 -334.89884 -6.8986941 -4.4586106 -4.7686853 -11.468786 -334.89884 0 110700 -334.89885 -334.89885 -0.83591164 -1.8562268 1.254146 -1.9056541 -334.89885 0 110800 -334.89885 -334.89885 0.70132699 2.0629797 -0.44640425 0.48740553 -334.89885 0 110900 -334.89885 -334.89885 0.40798581 0.50707438 0.4797334 0.23714964 -334.89885 0 111000 -334.89885 -334.89885 0.059726976 0.16697101 -0.034352985 0.046562906 -334.89885 0 111100 -334.89885 -334.89885 0.021485533 0.032075344 0.0090942725 0.023286982 -334.89885 0 111200 -334.89885 -334.89885 0.00085881267 0.004096712 -0.003435002 0.001914728 -334.89885 0 111300 -334.89885 -334.89885 4.4540535e-09 2.8053204e-08 -8.0931783e-09 -6.5978654e-09 -334.89885 0 111395 -334.89885 -334.89885 5.0589246e-09 1.2062486e-08 1.2939151e-08 -9.824863e-09 -334.89885 0 Loop time of 27.2648 on 1 procs for 894 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 = -334.897905376 -334.898849464 -334.898849464 Force two-norm initial, final = 0.603916 2.4252e-11 Force max component initial, final = 0.387372 1.54478e-11 Final line search alpha, max atom move = 1 1.54478e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.81 | 24.81 | 24.81 | 0.0 | 91.00 Neigh | 0.61209 | 0.61209 | 0.61209 | 0.0 | 2.24 Comm | 0.53984 | 0.53984 | 0.53984 | 0.0 | 1.98 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0020316 | 0.0020316 | 0.0020316 | 0.0 | 0.01 Other | | 1.3 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46232 ave 46232 max 46232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46232 Ave neighs/atom = 398.552 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 : 111395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111395 -334.81499 -334.81499 109.29957 96.401204 -293.35382 524.85133 -334.81499 0 111400 -334.81635 -334.81635 -60.045342 -122.73309 -14.564169 -42.838763 -334.81635 0 111500 -334.81712 -334.81712 2.2207799 -0.32301318 -6.80866 13.794013 -334.81712 0 111600 -334.81713 -334.81713 0.37343127 0.35244173 1.1427536 -0.37490147 -334.81713 0 111700 -334.81713 -334.81713 0.0077162519 -0.058022738 0.059078629 0.022092864 -334.81713 0 111800 -334.81713 -334.81713 0.0033800742 0.010081102 0.011166153 -0.011107033 -334.81713 0 111824 -334.81713 -334.81713 -0.018089317 -0.027062053 -0.021221783 -0.0059841149 -334.81713 0 Loop time of 13.3114 on 1 procs for 429 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 = -334.814986228 -334.817126969 -334.817126969 Force two-norm initial, final = 0.750403 4.24613e-05 Force max component initial, final = 0.626426 3.23024e-05 Final line search alpha, max atom move = 1 3.23024e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.09 | 12.09 | 12.09 | 0.0 | 90.82 Neigh | 0.52329 | 0.52329 | 0.52329 | 0.0 | 3.93 Comm | 0.19321 | 0.19321 | 0.19321 | 0.0 | 1.45 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.01 Other | | 0.504 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46214 ave 46214 max 46214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46214 Ave neighs/atom = 398.397 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 : 111824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111824 -334.70691 -334.70691 131.91135 -24.773534 -258.77957 679.28716 -334.70691 0 111900 -334.71036 -334.71036 -5.6530157 -1.6642294 3.133801 -18.428619 -334.71036 0 112000 -334.71044 -334.71044 4.8027235 7.3654371 -1.2072787 8.2500122 -334.71044 0 112100 -334.71044 -334.71044 3.3245279 3.6705762 3.1782188 3.1247888 -334.71044 0 112200 -334.71044 -334.71044 -0.03485344 -0.02973311 0.023474348 -0.098301558 -334.71044 0 112300 -334.71044 -334.71044 -0.012001803 -0.14300365 -0.047776595 0.15477484 -334.71044 0 112335 -334.71044 -334.71044 -0.0041230319 0.014009134 -0.0066661997 -0.01971203 -334.71044 0 Loop time of 16.3729 on 1 procs for 511 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 = -334.706913296 -334.710439525 -334.710439525 Force two-norm initial, final = 0.902152 3.56354e-05 Force max component initial, final = 0.810872 2.3525e-05 Final line search alpha, max atom move = 1 2.3525e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.935 | 13.935 | 13.935 | 0.0 | 85.11 Neigh | 1.4335 | 1.4335 | 1.4335 | 0.0 | 8.76 Comm | 0.31339 | 0.31339 | 0.31339 | 0.0 | 1.91 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.01 Other | | 0.6898 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46190 ave 46190 max 46190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46190 Ave neighs/atom = 398.19 Neighbor list builds = 124 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 : 112335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112335 -334.57998 -334.57998 156.09989 -129.78399 -223.65073 821.73439 -334.57998 0 112400 -334.58479 -334.58479 -4.8407787 -2.4902529 2.8039108 -14.835994 -334.58479 0 112500 -334.58488 -334.58488 -0.32782566 0.84155172 1.4119572 -3.2369859 -334.58488 0 112600 -334.58488 -334.58488 -0.9940921 -2.2925908 -1.2074476 0.51776204 -334.58488 0 112700 -334.58488 -334.58488 0.087450253 0.18846614 -0.0024908213 0.076375443 -334.58488 0 112800 -334.58488 -334.58488 0.0059905928 0.014033756 0.019783722 -0.0158457 -334.58488 0 112900 -334.58488 -334.58488 0.00028028492 0.00050687936 0.00057366056 -0.00023968516 -334.58488 0 113000 -334.58488 -334.58488 7.4407831e-05 7.2969712e-05 0.00010483857 4.5415207e-05 -334.58488 0 113042 -334.58488 -334.58488 -2.3405854e-06 -2.5324972e-06 -2.0633549e-06 -2.4259041e-06 -334.58488 0 Loop time of 21.6783 on 1 procs for 707 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 = -334.579983423 -334.584883384 -334.584883384 Force two-norm initial, final = 1.06901 9.67831e-09 Force max component initial, final = 0.981096 3.0248e-09 Final line search alpha, max atom move = 1 3.0248e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.648 | 19.648 | 19.648 | 0.0 | 90.64 Neigh | 0.64 | 0.64 | 0.64 | 0.0 | 2.95 Comm | 0.41528 | 0.41528 | 0.41528 | 0.0 | 1.92 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0016124 | 0.0016124 | 0.0016124 | 0.0 | 0.01 Other | | 0.9726 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46320 ave 46320 max 46320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46320 Ave neighs/atom = 399.31 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 : 113042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113042 -334.44177 -334.44177 174.9255 -204.47847 -182.67949 911.93447 -334.44177 0 113100 -334.44739 -334.44739 -11.577197 -12.754423 8.4436412 -30.42081 -334.44739 0 113200 -334.44763 -334.44763 -3.8264182 -15.974311 1.0130924 3.4819643 -334.44763 0 113300 -334.44763 -334.44763 2.1345496 0.46674728 2.6128375 3.324064 -334.44763 0 113400 -334.44763 -334.44763 0.052347599 0.066791695 0.07444785 0.015803253 -334.44763 0 113500 -334.44763 -334.44763 0.014140228 -0.093591556 0.06235112 0.07366112 -334.44763 0 113600 -334.44763 -334.44763 0.0070029648 0.01441498 0.0081704448 -0.0015765311 -334.44763 0 113613 -334.44763 -334.44763 -0.041589668 -0.033150531 -0.05641719 -0.035201284 -334.44763 0 Loop time of 17.6711 on 1 procs for 571 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.4417727 -334.447627966 -334.447627966 Force two-norm initial, final = 1.18174 9.13808e-05 Force max component initial, final = 1.08903 6.73945e-05 Final line search alpha, max atom move = 1 6.73945e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.395 | 16.395 | 16.395 | 0.0 | 92.78 Neigh | 0.45914 | 0.45914 | 0.45914 | 0.0 | 2.60 Comm | 0.15101 | 0.15101 | 0.15101 | 0.0 | 0.85 Output | 0.016608 | 0.016608 | 0.016608 | 0.0 | 0.09 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.01 Other | | 0.6483 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46308 ave 46308 max 46308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46308 Ave neighs/atom = 399.207 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 : 113613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113613 -334.29993 -334.29993 183.77946 -262.14508 -147.40367 960.88712 -334.29993 0 113700 -334.30616 -334.30616 33.848205 -14.386312 53.69968 62.231246 -334.30616 0 113800 -334.30621 -334.30621 3.8165767 2.9038566 2.5859679 5.9599057 -334.30621 0 113900 -334.30621 -334.30621 0.5259471 0.087534723 1.3484622 0.1418444 -334.30621 0 114000 -334.30621 -334.30621 0.020120145 0.01777909 -0.0031760872 0.045757432 -334.30621 0 114083 -334.30621 -334.30621 -0.0096059196 -0.0085231603 -0.015492886 -0.004801712 -334.30621 0 Loop time of 14.6164 on 1 procs for 470 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 = -334.2999309 -334.306213131 -334.306213131 Force two-norm initial, final = 1.2482 2.719e-05 Force max component initial, final = 1.1478 1.85121e-05 Final line search alpha, max atom move = 1 1.85121e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.695 | 12.695 | 12.695 | 0.0 | 86.86 Neigh | 0.80631 | 0.80631 | 0.80631 | 0.0 | 5.52 Comm | 0.25317 | 0.25317 | 0.25317 | 0.0 | 1.73 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.01 Other | | 0.8606 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46268 ave 46268 max 46268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46268 Ave neighs/atom = 398.862 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 : 114083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114083 -334.16125 -334.16125 187.02277 -284.55507 -116.56778 962.19115 -334.16125 0 114100 -334.16642 -334.16642 -32.056203 -227.08274 -249.92299 380.83713 -334.16642 0 114200 -334.16735 -334.16735 0.64443723 2.1686183 -1.6114221 1.3761155 -334.16735 0 114300 -334.16735 -334.16735 0.084186523 -0.099661243 0.013671154 0.33854966 -334.16735 0 114400 -334.16735 -334.16735 0.0017465594 -0.022460137 0.0022598564 0.025439959 -334.16735 0 114500 -334.16735 -334.16735 0.0073020103 0.0092114883 0.0076655827 0.0050289597 -334.16735 0 114548 -334.16735 -334.16735 0.00029531363 0.00018929963 0.00040359531 0.00029304594 -334.16735 0 Loop time of 13.8136 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.161252239 -334.167351616 -334.167351616 Force two-norm initial, final = 1.25137 6.39155e-07 Force max component initial, final = 1.1497 4.82385e-07 Final line search alpha, max atom move = 1 4.82385e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.429 | 12.429 | 12.429 | 0.0 | 89.98 Neigh | 0.45384 | 0.45384 | 0.45384 | 0.0 | 3.29 Comm | 0.26052 | 0.26052 | 0.26052 | 0.0 | 1.89 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.01 Other | | 0.6687 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46212 ave 46212 max 46212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46212 Ave neighs/atom = 398.379 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 : 114548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114548 -334.03127 -334.03127 187.33084 -294.48577 -88.449802 944.92808 -334.03127 0 114600 -334.03662 -334.03662 -4.8104676 -2.8476426 0.65072221 -12.234482 -334.03662 0 114700 -334.03677 -334.03677 0.72708149 1.3745613 0.80220665 0.0044765449 -334.03677 0 114800 -334.03677 -334.03677 0.73404069 0.90258734 -0.41308126 1.712616 -334.03677 0 114900 -334.03677 -334.03677 0.09845672 -1.0359688 0.62203234 0.70930664 -334.03677 0 115000 -334.03677 -334.03677 -0.094393937 -0.11859156 -0.26189875 0.097308494 -334.03677 0 115100 -334.03677 -334.03677 -0.070447039 -0.064404337 -0.13649849 -0.010438293 -334.03677 0 115200 -334.03677 -334.03677 -0.17440167 -0.18594297 -0.18256224 -0.15469979 -334.03677 0 115300 -334.03677 -334.03677 0.094144586 0.13516029 0.038371368 0.1089021 -334.03677 0 115400 -334.03677 -334.03677 -2.6572448e-05 -0.00031322034 0.0039150795 -0.0036815765 -334.03677 0 115500 -334.03677 -334.03677 -8.681899e-05 -0.00015220126 -0.00012450811 1.6252407e-05 -334.03677 0 115512 -334.03677 -334.03677 -0.00012137634 -0.0001787227 -6.0032034e-05 -0.0001253743 -334.03677 0 Loop time of 27.6479 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 = -334.031268783 -334.036767997 -334.036767997 Force two-norm initial, final = 1.22842 3.61735e-07 Force max component initial, final = 1.12943 2.13737e-07 Final line search alpha, max atom move = 1 2.13737e-07 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.015 | 25.015 | 25.015 | 0.0 | 90.48 Neigh | 0.709 | 0.709 | 0.709 | 0.0 | 2.56 Comm | 0.5533 | 0.5533 | 0.5533 | 0.0 | 2.00 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.018398 | 0.018398 | 0.018398 | 0.0 | 0.07 Other | | 1.352 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46180 ave 46180 max 46180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46180 Ave neighs/atom = 398.103 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 : 115512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115512 -333.91421 -333.91421 166.0263 -292.56702 -63.569012 854.21493 -333.91421 0 115600 -333.91864 -333.91864 -3.5786811 -1.1859613 8.7239425 -18.274024 -333.91864 0 115700 -333.91867 -333.91867 -3.4315574 -2.0028752 -3.7142632 -4.5775338 -333.91867 0 115800 -333.91867 -333.91867 1.5149632 1.7340184 2.9423509 -0.13147952 -333.91867 0 115900 -333.91867 -333.91867 0.24429668 0.11429359 -0.012546394 0.63114284 -333.91867 0 116000 -333.91867 -333.91867 -0.0396239 -0.021646839 -0.010383438 -0.086841422 -333.91867 0 116100 -333.91867 -333.91867 0.031424399 0.03433046 0.022442623 0.037500115 -333.91867 0 116200 -333.91867 -333.91867 0.0075679411 -0.0015877146 0.0059576143 0.018333924 -333.91867 0 116278 -333.91867 -333.91867 0.039326352 0.0077907644 0.040526511 0.06966178 -333.91867 0 Loop time of 22.2238 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.914205812 -333.918671935 -333.918671935 Force two-norm initial, final = 1.11887 9.90643e-05 Force max component initial, final = 1.02133 8.32776e-05 Final line search alpha, max atom move = 1 8.32776e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.679 | 19.679 | 19.679 | 0.0 | 88.55 Neigh | 0.72422 | 0.72422 | 0.72422 | 0.0 | 3.26 Comm | 0.36363 | 0.36363 | 0.36363 | 0.0 | 1.64 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.0016856 | 0.0016856 | 0.0016856 | 0.0 | 0.01 Other | | 1.455 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46128 ave 46128 max 46128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46128 Ave neighs/atom = 397.655 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 : 116278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116278 -333.81281 -333.81281 150.73278 -264.17161 -34.876469 751.24641 -333.81281 0 116300 -333.81584 -333.81584 9.5642976 0.097041093 5.5394153 23.056436 -333.81584 0 116400 -333.81621 -333.81621 -1.5998958 1.284244 -5.38575 -0.69818126 -333.81621 0 116500 -333.81622 -333.81622 -1.1122714 -2.4797527 -0.75970736 -0.097354088 -333.81622 0 116600 -333.81622 -333.81622 0.13267014 0.40160308 0.13615406 -0.1397467 -333.81622 0 116700 -333.81622 -333.81622 0.057416327 0.0030105894 0.012427582 0.15681081 -333.81622 0 116800 -333.81622 -333.81622 -0.0053009007 -0.0074123578 -0.0083832278 -0.00010711647 -333.81622 0 116900 -333.81622 -333.81622 -0.00054657338 -0.00043640887 0.0011453485 -0.0023486598 -333.81622 0 117000 -333.81622 -333.81622 5.631509e-06 -4.4247135e-05 0.00010933913 -4.8197465e-05 -333.81622 0 117086 -333.81622 -333.81622 -5.3445831e-07 -8.0366484e-07 -1.9571608e-07 -6.03994e-07 -333.81622 0 Loop time of 23.2836 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 = -333.812810549 -333.816215899 -333.816215899 Force two-norm initial, final = 0.984728 1.23994e-09 Force max component initial, final = 0.898471 9.61602e-10 Final line search alpha, max atom move = 1 9.61602e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.529 | 21.529 | 21.529 | 0.0 | 92.46 Neigh | 0.36465 | 0.36465 | 0.36465 | 0.0 | 1.57 Comm | 0.54416 | 0.54416 | 0.54416 | 0.0 | 2.34 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0017021 | 0.0017021 | 0.0017021 | 0.0 | 0.01 Other | | 0.8436 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46133 ave 46133 max 46133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46133 Ave neighs/atom = 397.698 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 : 117086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117086 -333.72942 -333.72942 118.15108 -226.10758 -33.498662 614.05949 -333.72942 0 117100 -333.73131 -333.73131 -21.893988 15.247972 -37.113855 -43.816082 -333.73131 0 117200 -333.7317 -333.7317 -1.9536524 -1.56974 0.35974829 -4.6509654 -333.7317 0 117300 -333.73171 -333.73171 -0.042285447 -0.79484165 0.26403066 0.40395465 -333.73171 0 117400 -333.73171 -333.73171 -0.014265517 -0.050838365 0.027714851 -0.019673038 -333.73171 0 117500 -333.73171 -333.73171 -0.0007790958 0.0019221241 -0.0029184792 -0.0013409323 -333.73171 0 117600 -333.73171 -333.73171 -4.7638843e-07 -1.5324275e-06 2.9225636e-08 7.403659e-08 -333.73171 0 117674 -333.73171 -333.73171 -1.7050042e-08 -4.9702084e-08 -3.0439629e-08 2.8991588e-08 -333.73171 0 Loop time of 16.9975 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 = -333.729415534 -333.731705417 -333.731705417 Force two-norm initial, final = 0.809725 1.71149e-10 Force max component initial, final = 0.734595 5.94798e-11 Final line search alpha, max atom move = 1 5.94798e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.482 | 15.482 | 15.482 | 0.0 | 91.08 Neigh | 0.41311 | 0.41311 | 0.41311 | 0.0 | 2.43 Comm | 0.25289 | 0.25289 | 0.25289 | 0.0 | 1.49 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.01 Other | | 0.848 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117674 -333.66526 -333.66526 94.014845 -179.08177 -18.876058 480.00237 -333.66526 0 117700 -333.66652 -333.66652 -76.169569 -44.485493 -127.0738 -56.949409 -333.66652 0 117800 -333.66663 -333.66663 2.0189162 2.5414861 3.7486784 -0.23341575 -333.66663 0 117900 -333.66663 -333.66663 -0.070407838 -0.041506784 -0.48418714 0.31447041 -333.66663 0 118000 -333.66663 -333.66663 -0.15136362 0.85061495 -0.12550894 -1.1791969 -333.66663 0 118100 -333.66663 -333.66663 -0.1127763 -0.071373278 -0.11423844 -0.15271719 -333.66663 0 118152 -333.66663 -333.66663 -0.0049633396 0.0053120734 -0.011602363 -0.0085997298 -333.66663 0 Loop time of 13.6081 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 = -333.665258003 -333.66662681 -333.66662681 Force two-norm initial, final = 0.633041 2.41355e-05 Force max component initial, final = 0.574345 1.38844e-05 Final line search alpha, max atom move = 1 1.38844e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.469 | 12.469 | 12.469 | 0.0 | 91.63 Neigh | 0.35685 | 0.35685 | 0.35685 | 0.0 | 2.62 Comm | 0.24166 | 0.24166 | 0.24166 | 0.0 | 1.78 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.02141 | 0.02141 | 0.02141 | 0.0 | 0.16 Other | | 0.5192 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46104 ave 46104 max 46104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46104 Ave neighs/atom = 397.448 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118152 -333.62154 -333.62154 59.411622 -130.84368 -13.306824 322.38537 -333.62154 0 118200 -333.62215 -333.62215 -2.70469 -8.4047104 -1.1764036 1.467044 -333.62215 0 118300 -333.62217 -333.62217 0.91998529 1.3811443 2.7025389 -1.3237273 -333.62217 0 118400 -333.62217 -333.62217 0.92325828 2.6552017 0.84577503 -0.73120189 -333.62217 0 118500 -333.62217 -333.62217 -0.92460908 -0.72046898 -2.1299038 0.076545497 -333.62217 0 118600 -333.62217 -333.62217 0.03063885 0.12581563 0.066428568 -0.10032765 -333.62217 0 118700 -333.62217 -333.62217 0.00026334778 0.00064785324 0.00044260343 -0.00030041334 -333.62217 0 118800 -333.62217 -333.62217 0.00025357398 7.4931993e-05 0.00068438802 1.4019316e-06 -333.62217 0 118873 -333.62217 -333.62217 -8.9334559e-06 -6.4814884e-06 -7.9904006e-06 -1.2328479e-05 -333.62217 0 Loop time of 20.4012 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.621536286 -333.622172074 -333.622172074 Force two-norm initial, final = 0.43009 1.93954e-08 Force max component initial, final = 0.385813 1.47534e-08 Final line search alpha, max atom move = 1 1.47534e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.874 | 18.874 | 18.874 | 0.0 | 92.51 Neigh | 0.22333 | 0.22333 | 0.22333 | 0.0 | 1.09 Comm | 0.47709 | 0.47709 | 0.47709 | 0.0 | 2.34 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0015123 | 0.0015123 | 0.0015123 | 0.0 | 0.01 Other | | 0.8254 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46096 ave 46096 max 46096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46096 Ave neighs/atom = 397.379 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 : 118873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118873 -333.59884 -333.59884 27.406294 -74.384262 -8.5786076 165.18175 -333.59884 0 118900 -333.599 -333.599 21.762214 11.329603 35.380526 18.576511 -333.599 0 119000 -333.59902 -333.59902 0.034133201 1.3407251 -0.30541061 -0.93291488 -333.59902 0 119100 -333.59902 -333.59902 0.11405383 0.2132005 0.20451077 -0.075549787 -333.59902 0 119200 -333.59902 -333.59902 -0.0022540848 -0.002714691 -0.00052140343 -0.00352616 -333.59902 0 119300 -333.59902 -333.59902 -9.9466544e-07 -1.4782017e-06 -1.5051484e-06 -6.4617706e-10 -333.59902 0 119400 -333.59902 -333.59902 1.1656221e-09 5.2713346e-09 -8.718213e-09 6.9437447e-09 -333.59902 0 119413 -333.59902 -333.59902 3.7482196e-10 2.1598939e-10 -4.2477323e-09 5.1562088e-09 -333.59902 0 Loop time of 15.4826 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 = -333.598839873 -333.599016394 -333.599016394 Force two-norm initial, final = 0.224242 8.64269e-12 Force max component initial, final = 0.197702 6.17117e-12 Final line search alpha, max atom move = 1 6.17117e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.467 | 14.467 | 14.467 | 0.0 | 93.44 Neigh | 0.29754 | 0.29754 | 0.29754 | 0.0 | 1.92 Comm | 0.22209 | 0.22209 | 0.22209 | 0.0 | 1.43 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.01 Other | | 0.4942 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 119413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119413 -333.59741 -333.59741 2.2288083 -8.0876903 6.2916136 8.4825015 -333.59741 0 119500 -333.59742 -333.59742 3.0431165 5.1519817 4.2614806 -0.28411272 -333.59742 0 119600 -333.59742 -333.59742 0.20511177 0.54629159 0.42297263 -0.35392892 -333.59742 0 119700 -333.59742 -333.59742 0.49586225 0.35076869 0.38164503 0.75517304 -333.59742 0 119800 -333.59742 -333.59742 -0.0021833853 -0.00095244014 -0.042714081 0.037116365 -333.59742 0 119900 -333.59742 -333.59742 -0.0017435988 0.017360361 0.0020328255 -0.024623983 -333.59742 0 120000 -333.59742 -333.59742 0.0017717042 0.0013452014 0.0033596941 0.00061021726 -333.59742 0 120100 -333.59742 -333.59742 3.1214351e-05 -0.0016206858 -3.503353e-05 0.0017493624 -333.59742 0 120200 -333.59742 -333.59742 1.2038222e-06 1.98702e-07 2.1674923e-06 1.2452723e-06 -333.59742 0 120290 -333.59742 -333.59742 -1.3877774e-08 -1.3475593e-08 1.5927545e-08 -4.4085274e-08 -333.59742 0 Loop time of 24.7087 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 = -333.597405432 -333.597418019 -333.597418019 Force two-norm initial, final = 0.0217536 6.0091e-11 Force max component initial, final = 0.010153 5.27675e-11 Final line search alpha, max atom move = 1 5.27675e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.124 | 23.124 | 23.124 | 0.0 | 93.59 Neigh | 0.048418 | 0.048418 | 0.048418 | 0.0 | 0.20 Comm | 0.43843 | 0.43843 | 0.43843 | 0.0 | 1.77 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.018221 | 0.018221 | 0.018221 | 0.0 | 0.07 Other | | 1.079 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46120 ave 46120 max 46120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46120 Ave neighs/atom = 397.586 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 : 120290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120290 -333.61736 -333.61736 -19.532052 61.750131 14.955885 -135.30217 -333.61736 0 120300 -333.61746 -333.61746 -17.580467 -57.22244 -9.4460038 13.927044 -333.61746 0 120400 -333.61749 -333.61749 -0.25057304 -1.2778352 -0.85064409 1.3767601 -333.61749 0 120500 -333.61749 -333.61749 -0.47737439 -0.014724003 0.13053654 -1.5479357 -333.61749 0 120600 -333.61749 -333.61749 -0.15991437 -0.31956809 -0.37845602 0.218281 -333.61749 0 120700 -333.61749 -333.61749 0.048517697 0.11375466 0.056356635 -0.024558199 -333.61749 0 120800 -333.61749 -333.61749 -0.00033997065 -0.00039788962 -0.00045393393 -0.00016808841 -333.61749 0 120900 -333.61749 -333.61749 2.8346828e-05 2.6623843e-05 3.4748807e-05 2.3667834e-05 -333.61749 0 121000 -333.61749 -333.61749 -1.3224639e-07 -4.6012786e-08 -2.1832788e-07 -1.3239849e-07 -333.61749 0 121033 -333.61749 -333.61749 6.8592031e-07 5.8199265e-07 5.6635118e-07 9.0941711e-07 -333.61749 0 Loop time of 21.0108 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 = -333.617364346 -333.617494739 -333.617494739 Force two-norm initial, final = 0.185325 1.46702e-09 Force max component initial, final = 0.161949 1.08855e-09 Final line search alpha, max atom move = 1 1.08855e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.516 | 19.516 | 19.516 | 0.0 | 92.88 Neigh | 0.1113 | 0.1113 | 0.1113 | 0.0 | 0.53 Comm | 0.31059 | 0.31059 | 0.31059 | 0.0 | 1.48 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.01 Other | | 1.071 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 397.552 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 : 121033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121033 -333.65846 -333.65846 -57.740688 105.97463 17.59669 -296.79338 -333.65846 0 121100 -333.65899 -333.65899 -0.86357847 10.114442 -2.2509426 -10.454235 -333.65899 0 121200 -333.65901 -333.65901 -0.84333162 0.55127742 -0.089278772 -2.9919935 -333.65901 0 121300 -333.65901 -333.65901 0.91788663 1.0597735 -0.047438255 1.7413247 -333.65901 0 121400 -333.65901 -333.65901 0.088191183 0.18016549 0.0058354487 0.078572612 -333.65901 0 121500 -333.65901 -333.65901 -0.021433427 -0.0289525 -0.023899407 -0.011448373 -333.65901 0 121510 -333.65901 -333.65901 0.026059191 0.0086473559 0.046524316 0.023005902 -333.65901 0 Loop time of 13.9267 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.658463372 -333.659011654 -333.659011654 Force two-norm initial, final = 0.390054 6.33169e-05 Force max component initial, final = 0.355231 5.56803e-05 Final line search alpha, max atom move = 1 5.56803e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.422 | 12.422 | 12.422 | 0.0 | 89.20 Neigh | 0.51371 | 0.51371 | 0.51371 | 0.0 | 3.69 Comm | 0.29457 | 0.29457 | 0.29457 | 0.0 | 2.12 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.017334 | 0.017334 | 0.017334 | 0.0 | 0.12 Other | | 0.6785 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46113 ave 46113 max 46113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46113 Ave neighs/atom = 397.526 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 : 121510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121510 -333.72014 -333.72014 -87.737243 158.22536 20.471217 -441.9083 -333.72014 0 121600 -333.72133 -333.72133 0.74654016 0.097209003 0.2145829 1.9278286 -333.72133 0 121700 -333.72135 -333.72135 0.24167775 0.77556764 -0.073405569 0.022871168 -333.72135 0 121800 -333.72135 -333.72135 0.68804082 0.15684627 0.92420224 0.98307397 -333.72135 0 121900 -333.72135 -333.72135 -0.001728105 0.0072269204 -0.01025264 -0.0021585954 -333.72135 0 122000 -333.72135 -333.72135 0.00048479319 0.0006708629 4.4344643e-06 0.00077908221 -333.72135 0 122100 -333.72135 -333.72135 0.00012815144 0.00013537833 0.00011742971 0.00013164629 -333.72135 0 122200 -333.72135 -333.72135 3.4979242e-06 2.6608059e-06 5.9917494e-06 1.8412175e-06 -333.72135 0 122300 -333.72135 -333.72135 -7.5091875e-08 -1.1824828e-07 -5.3521632e-09 -1.0167518e-07 -333.72135 0 122325 -333.72135 -333.72135 -1.2533729e-09 5.434573e-08 -4.5413512e-08 -1.2692337e-08 -333.72135 0 Loop time of 23.2745 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.720137948 -333.721353802 -333.721353802 Force two-norm initial, final = 0.580347 1.09497e-10 Force max component initial, final = 0.528862 6.5022e-11 Final line search alpha, max atom move = 1 6.5022e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.292 | 21.292 | 21.292 | 0.0 | 91.48 Neigh | 0.5974 | 0.5974 | 0.5974 | 0.0 | 2.57 Comm | 0.39831 | 0.39831 | 0.39831 | 0.0 | 1.71 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.022108 | 0.022108 | 0.022108 | 0.0 | 0.09 Other | | 0.9644 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 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 : 122325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122325 -333.80136 -333.80136 -110.60645 206.90855 31.700945 -570.42884 -333.80136 0 122400 -333.80336 -333.80336 1.4642852 20.642119 -10.007774 -6.2414901 -333.80336 0 122500 -333.80343 -333.80343 -2.6243796 -2.0874984 -4.456231 -1.3294095 -333.80343 0 122600 -333.80343 -333.80343 -0.18310406 -0.37925124 0.30139271 -0.47145366 -333.80343 0 122700 -333.80343 -333.80343 -0.081018159 -0.11482911 -0.096656172 -0.03156919 -333.80343 0 122800 -333.80343 -333.80343 -0.00015750911 -0.00033499444 -0.00043317882 0.00029564594 -333.80343 0 122810 -333.80343 -333.80343 0.00011464216 5.7904353e-05 0.00029898053 -1.2958411e-05 -333.80343 0 Loop time of 14.1062 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.801361801 -333.803433507 -333.803433507 Force two-norm initial, final = 0.750736 1.19277e-06 Force max component initial, final = 0.682561 3.57699e-07 Final line search alpha, max atom move = 1 3.57699e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.636 | 12.636 | 12.636 | 0.0 | 89.57 Neigh | 0.52717 | 0.52717 | 0.52717 | 0.0 | 3.74 Comm | 0.33505 | 0.33505 | 0.33505 | 0.0 | 2.38 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.01 Other | | 0.6071 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46097 ave 46097 max 46097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46097 Ave neighs/atom = 397.388 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 : 122810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122810 -333.9007 -333.9007 -129.38921 250.65061 44.769321 -683.58757 -333.9007 0 122900 -333.90366 -333.90366 -5.6650523 -29.038746 40.475977 -28.432388 -333.90366 0 123000 -333.90375 -333.90375 -0.85252215 -3.3381267 0.8219593 -0.041399061 -333.90375 0 123100 -333.90375 -333.90375 0.92408319 0.24181216 1.6302906 0.90014679 -333.90375 0 123200 -333.90375 -333.90375 0.53515934 1.5345082 0.42798968 -0.35701988 -333.90375 0 123300 -333.90375 -333.90375 0.039247112 0.0003188717 0.10845584 0.0089666281 -333.90375 0 123400 -333.90375 -333.90375 0.00017040122 0.00017073232 0.00046848155 -0.0001280102 -333.90375 0 123450 -333.90375 -333.90375 6.4589177e-05 3.0173039e-05 8.5677422e-05 7.7917069e-05 -333.90375 0 Loop time of 18.7627 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 = -333.900701108 -333.903752387 -333.903752387 Force two-norm initial, final = 0.901465 1.83256e-07 Force max component initial, final = 0.817798 1.02481e-07 Final line search alpha, max atom move = 1 1.02481e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.64 | 16.64 | 16.64 | 0.0 | 88.69 Neigh | 0.83758 | 0.83758 | 0.83758 | 0.0 | 4.46 Comm | 0.36704 | 0.36704 | 0.36704 | 0.0 | 1.96 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.01 Other | | 0.9167 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 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 : 123450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123450 -334.01598 -334.01598 -144.80434 283.73312 53.787456 -771.9336 -334.01598 0 123500 -334.01974 -334.01974 62.359248 -2.1186484 107.89111 81.305281 -334.01974 0 123600 -334.02003 -334.02003 9.905947 11.169733 1.0173552 17.530753 -334.02003 0 123700 -334.02004 -334.02004 -0.60855458 -0.27728214 1.3821902 -2.9305718 -334.02004 0 123800 -334.02005 -334.02005 -0.26248518 -0.40948516 -0.18001442 -0.19795596 -334.02005 0 123900 -334.02005 -334.02005 -0.043852526 0.022532965 -0.0047604257 -0.14933012 -334.02005 0 124000 -334.02005 -334.02005 0.001480705 0.01694867 0.0059255181 -0.018432073 -334.02005 0 124100 -334.02005 -334.02005 -0.0015534444 0.0038817623 -0.0014417287 -0.0071003668 -334.02005 0 124200 -334.02005 -334.02005 -4.676673e-06 7.8604971e-05 8.5512606e-05 -0.0001781476 -334.02005 0 124300 -334.02005 -334.02005 1.355588e-08 1.3327069e-07 2.6728278e-08 -1.1933133e-07 -334.02005 0 124400 -334.02005 -334.02005 4.6508339e-09 1.85347e-08 2.4619222e-08 -2.9201419e-08 -334.02005 0 124428 -334.02005 -334.02005 -1.2675858e-08 1.9543304e-09 2.3382654e-08 -6.3364559e-08 -334.02005 0 Loop time of 28.5013 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 = -334.015984034 -334.020046179 -334.020046179 Force two-norm initial, final = 1.01926 9.53094e-11 Force max component initial, final = 0.92327 7.57985e-11 Final line search alpha, max atom move = 1 7.57985e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.541 | 25.541 | 25.541 | 0.0 | 89.61 Neigh | 1.0501 | 1.0501 | 1.0501 | 0.0 | 3.68 Comm | 0.47053 | 0.47053 | 0.47053 | 0.0 | 1.65 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.0184 | 0.0184 | 0.0184 | 0.0 | 0.06 Other | | 1.421 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46092 ave 46092 max 46092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46092 Ave neighs/atom = 397.345 Neighbor list builds = 120 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124428 -334.14441 -334.14441 -161.57373 291.02864 84.286454 -860.03628 -334.14441 0 124500 -334.14921 -334.14921 -0.83109458 -16.569041 -46.752802 60.828559 -334.14921 0 124600 -334.14941 -334.14941 -6.0114792 -19.538747 5.7747941 -4.2704843 -334.14941 0 124700 -334.14942 -334.14942 -0.82228243 -0.30545598 -1.9254718 -0.23591948 -334.14942 0 124800 -334.14942 -334.14942 0.48367168 0.63057405 0.38499174 0.43544926 -334.14942 0 124900 -334.14942 -334.14942 -0.015698322 0.13201068 -0.2061919 0.027086262 -334.14942 0 125000 -334.14942 -334.14942 -2.5815158e-05 -0.0024749632 0.0017145491 0.00068296859 -334.14942 0 125100 -334.14942 -334.14942 3.6152094e-05 2.927435e-05 3.6585315e-05 4.2596617e-05 -334.14942 0 125133 -334.14942 -334.14942 1.3589492e-07 1.3357081e-07 9.5762679e-08 1.7835127e-07 -334.14942 0 Loop time of 20.6331 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 = -334.144408589 -334.149417079 -334.149417079 Force two-norm initial, final = 1.12697 9.89297e-10 Force max component initial, final = 1.02836 3.07157e-10 Final line search alpha, max atom move = 1 3.07157e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.796 | 18.796 | 18.796 | 0.0 | 91.10 Neigh | 0.65243 | 0.65243 | 0.65243 | 0.0 | 3.16 Comm | 0.33648 | 0.33648 | 0.33648 | 0.0 | 1.63 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 0.01 Other | | 0.8461 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 397.69 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 : 125133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125133 -334.28187 -334.28187 -179.48803 275.26729 101.35089 -915.08227 -334.28187 0 125200 -334.2875 -334.2875 -32.255313 -37.574011 -27.393612 -31.798315 -334.2875 0 125300 -334.28764 -334.28764 0.33131832 0.46820417 0.25383776 0.27191302 -334.28764 0 125400 -334.28764 -334.28764 -0.44364481 -1.3515238 -0.49988573 0.5204751 -334.28764 0 125500 -334.28764 -334.28764 0.51390231 1.2095729 -0.55258821 0.88472227 -334.28764 0 125600 -334.28764 -334.28764 0.17604494 0.094657414 0.08661148 0.34686591 -334.28764 0 125700 -334.28764 -334.28764 0.059969108 -0.15059843 -0.083691092 0.41419684 -334.28764 0 125800 -334.28764 -334.28764 -0.25993124 -0.098220811 -0.37500063 -0.30657227 -334.28764 0 125900 -334.28764 -334.28764 -0.00789005 -0.046893863 0.031184214 -0.0079605014 -334.28764 0 126000 -334.28764 -334.28764 0.0074092248 0.055292739 0.021916667 -0.054981731 -334.28764 0 126100 -334.28764 -334.28764 -0.0082420238 -0.024971077 -0.013603499 0.013848504 -334.28764 0 126200 -334.28764 -334.28764 0.016898915 0.023756917 -0.016580125 0.043519951 -334.28764 0 126300 -334.28764 -334.28764 0.010606261 0.018753113 0.01461607 -0.0015504 -334.28764 0 126400 -334.28764 -334.28764 0.0086631285 0.011483484 0.014147925 0.00035797588 -334.28764 0 126417 -334.28764 -334.28764 -0.0021258222 0.002250007 0.0049479274 -0.013575401 -334.28764 0 Loop time of 36.8001 on 1 procs for 1284 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.281874767 -334.287643129 -334.287643129 Force two-norm initial, final = 1.18786 1.75416e-05 Force max component initial, final = 1.09386 1.62312e-05 Final line search alpha, max atom move = 1 1.62312e-05 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.59 | 33.59 | 33.59 | 0.0 | 91.28 Neigh | 0.77397 | 0.77397 | 0.77397 | 0.0 | 2.10 Comm | 0.68358 | 0.68358 | 0.68358 | 0.0 | 1.86 Output | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.00 Modify | 0.019107 | 0.019107 | 0.019107 | 0.0 | 0.05 Other | | 1.732 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46160 ave 46160 max 46160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46160 Ave neighs/atom = 397.931 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 : 126417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126417 -334.42339 -334.42339 -180.863 244.94107 127.07696 -914.60703 -334.42339 0 126500 -334.42932 -334.42932 -35.620162 -7.3708222 -45.754643 -53.735022 -334.42932 0 126600 -334.4294 -334.4294 -1.1631771 -0.05039406 -2.1365301 -1.3026072 -334.4294 0 126700 -334.4294 -334.4294 -0.39931551 1.8093896 1.7333201 -4.7406562 -334.4294 0 126800 -334.4294 -334.4294 0.081742609 -0.7219435 1.5553051 -0.58813377 -334.4294 0 126900 -334.4294 -334.4294 0.017080115 0.025781553 0.016325653 0.0091331389 -334.4294 0 127000 -334.4294 -334.4294 3.6787468e-05 5.8988903e-05 1.1892106e-05 3.9481396e-05 -334.4294 0 127100 -334.4294 -334.4294 2.2960165e-06 2.5889288e-06 -2.1483658e-06 6.4474866e-06 -334.4294 0 127200 -334.4294 -334.4294 2.0654699e-08 2.6222318e-08 3.2990863e-08 2.7509142e-09 -334.4294 0 127290 -334.4294 -334.4294 -1.154596e-08 -1.891975e-08 -3.9509634e-09 -1.1767167e-08 -334.4294 0 Loop time of 25.1013 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 = -334.423392158 -334.429399318 -334.429399318 Force two-norm initial, final = 1.1824 2.83557e-11 Force max component initial, final = 1.09295 2.25965e-11 Final line search alpha, max atom move = 1 2.25965e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.801 | 22.801 | 22.801 | 0.0 | 90.83 Neigh | 0.69954 | 0.69954 | 0.69954 | 0.0 | 2.79 Comm | 0.34675 | 0.34675 | 0.34675 | 0.0 | 1.38 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0019467 | 0.0019467 | 0.0019467 | 0.0 | 0.01 Other | | 1.252 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46213 ave 46213 max 46213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46213 Ave neighs/atom = 398.388 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 : 127290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127290 -334.56235 -334.56235 -172.54159 192.22852 159.19181 -869.04509 -334.56235 0 127300 -334.56654 -334.56654 -5.6362816 185.79902 -144.03519 -58.672676 -334.56654 0 127400 -334.56799 -334.56799 5.2263381 1.715858 1.4421197 12.521037 -334.56799 0 127500 -334.568 -334.568 0.329819 -0.069492787 1.2763972 -0.21744739 -334.568 0 127600 -334.568 -334.568 0.95440196 0.96234683 1.5889725 0.31188656 -334.568 0 127700 -334.568 -334.568 -0.1333615 -0.1277926 -0.017722156 -0.25456973 -334.568 0 127800 -334.568 -334.568 0.073123488 0.063557186 0.044190311 0.11162297 -334.568 0 127900 -334.568 -334.568 -0.0090501584 -0.0075536629 0.0035435027 -0.023140315 -334.568 0 128000 -334.568 -334.568 0.012374779 0.045818505 -0.02081824 0.012124071 -334.568 0 128100 -334.568 -334.568 4.0321764e-06 1.0336599e-05 1.5307955e-05 -1.3548025e-05 -334.568 0 128158 -334.568 -334.568 3.6138662e-07 4.8808225e-07 6.225074e-07 -2.6429798e-08 -334.568 0 Loop time of 25.052 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.562350906 -334.568003682 -334.568003682 Force two-norm initial, final = 1.12079 1.10388e-09 Force max component initial, final = 1.03819 7.43436e-10 Final line search alpha, max atom move = 1 7.43436e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.822 | 22.822 | 22.822 | 0.0 | 91.10 Neigh | 0.5296 | 0.5296 | 0.5296 | 0.0 | 2.11 Comm | 0.31823 | 0.31823 | 0.31823 | 0.0 | 1.27 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.00 Modify | 0.0022664 | 0.0022664 | 0.0022664 | 0.0 | 0.01 Other | | 1.379 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46165 ave 46165 max 46165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46165 Ave neighs/atom = 397.974 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128158 -334.69117 -334.69117 -151.83631 132.49095 202.51345 -790.51333 -334.69117 0 128200 -334.69579 -334.69579 14.657998 -3.4756919 -6.3068094 53.756494 -334.69579 0 128300 -334.69599 -334.69599 -0.43074648 0.88772003 0.26788278 -2.4478422 -334.69599 0 128400 -334.69599 -334.69599 -0.64279389 -1.3649324 -1.221764 0.6583147 -334.69599 0 128500 -334.69599 -334.69599 0.62006723 1.0238099 -0.073549952 0.9099418 -334.69599 0 128600 -334.69599 -334.69599 -0.018997757 -0.065211914 -0.02039341 0.028612052 -334.69599 0 128700 -334.69599 -334.69599 -8.8440807e-06 -1.1535621e-05 -6.2334582e-05 4.7337961e-05 -334.69599 0 128800 -334.69599 -334.69599 -1.3118307e-06 -8.9345746e-07 -3.6543998e-06 6.1236504e-07 -334.69599 0 128900 -334.69599 -334.69599 -2.2111498e-09 -1.5541843e-08 -3.0852032e-09 1.1993597e-08 -334.69599 0 128960 -334.69599 -334.69599 4.0046722e-09 -1.3469723e-08 -1.0580612e-08 3.6064352e-08 -334.69599 0 Loop time of 23.2828 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 = -334.691166198 -334.695989487 -334.695989487 Force two-norm initial, final = 1.02496 4.83437e-11 Force max component initial, final = 0.944111 4.3083e-11 Final line search alpha, max atom move = 1 4.3083e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.921 | 20.921 | 20.921 | 0.0 | 89.86 Neigh | 0.67868 | 0.67868 | 0.67868 | 0.0 | 2.91 Comm | 0.49674 | 0.49674 | 0.49674 | 0.0 | 2.13 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.001879 | 0.001879 | 0.001879 | 0.0 | 0.01 Other | | 1.184 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46026 ave 46026 max 46026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46026 Ave neighs/atom = 396.776 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 : 128960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128960 -334.80245 -334.80245 -138.29805 30.9537 229.94689 -675.79474 -334.80245 0 129000 -334.80573 -334.80573 -95.630316 -81.124646 -105.38937 -100.37694 -334.80573 0 129100 -334.80605 -334.80605 -0.39671859 2.3013304 -0.44471244 -3.0467737 -334.80605 0 129200 -334.80606 -334.80606 -1.4204282 -3.2620713 0.12360318 -1.1228163 -334.80606 0 129300 -334.80606 -334.80606 -2.0293808 -2.5066738 -1.5822632 -1.9992055 -334.80606 0 129400 -334.80606 -334.80606 -0.081427478 0.20897106 -0.17120406 -0.28204943 -334.80606 0 129500 -334.80606 -334.80606 -4.7113698e-06 -0.0017559495 0.0067265566 -0.0049847412 -334.80606 0 129600 -334.80606 -334.80606 -6.103267e-05 9.3268819e-06 -0.00029410301 0.00010167812 -334.80606 0 129673 -334.80606 -334.80606 -6.5316135e-06 -6.6701677e-06 -6.6764767e-06 -6.248196e-06 -334.80606 0 Loop time of 21.1542 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.802447345 -334.806060422 -334.806060422 Force two-norm initial, final = 0.885483 1.85252e-08 Force max component initial, final = 0.806912 7.96898e-09 Final line search alpha, max atom move = 1 7.96898e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.784 | 18.784 | 18.784 | 0.0 | 88.80 Neigh | 1.1637 | 1.1637 | 1.1637 | 0.0 | 5.50 Comm | 0.34771 | 0.34771 | 0.34771 | 0.0 | 1.64 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0015934 | 0.0015934 | 0.0015934 | 0.0 | 0.01 Other | | 0.8569 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46058 ave 46058 max 46058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46058 Ave neighs/atom = 397.052 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129673 -334.88971 -334.88971 -107.39887 -70.907411 270.7053 -521.9945 -334.88971 0 129700 -334.8916 -334.8916 -89.597632 -57.25032 -146.77083 -64.771742 -334.8916 0 129800 -334.89195 -334.89195 -2.4175373 6.7095044 -4.7691744 -9.192942 -334.89195 0 129900 -334.89196 -334.89196 -0.85373647 -0.5450389 -1.299823 -0.71634755 -334.89196 0 130000 -334.89196 -334.89196 -0.69124272 -1.6347106 0.21078904 -0.64980662 -334.89196 0 130100 -334.89196 -334.89196 -0.004204252 -0.011905206 0.013797756 -0.014505306 -334.89196 0 130200 -334.89196 -334.89196 -0.002976262 -0.0022856794 -0.0030979141 -0.0035451926 -334.89196 0 130201 -334.89196 -334.89196 0.0014083645 0.001255389 0.0010408179 0.0019288866 -334.89196 0 Loop time of 15.3793 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.889710569 -334.891956879 -334.891956879 Force two-norm initial, final = 0.73101 5.24983e-06 Force max component initial, final = 0.623144 2.30309e-06 Final line search alpha, max atom move = 1 2.30309e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.692 | 13.692 | 13.692 | 0.0 | 89.03 Neigh | 0.39232 | 0.39232 | 0.39232 | 0.0 | 2.55 Comm | 0.36635 | 0.36635 | 0.36635 | 0.0 | 2.38 Output | 0.020617 | 0.020617 | 0.020617 | 0.0 | 0.13 Modify | 0.021561 | 0.021561 | 0.021561 | 0.0 | 0.14 Other | | 0.8862 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46074 ave 46074 max 46074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46074 Ave neighs/atom = 397.19 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130201 -334.94865 -334.94865 -72.073611 -168.24048 301.05578 -349.03613 -334.94865 0 130300 -334.94972 -334.94972 2.4609605 0.93582045 1.2116866 5.2353743 -334.94972 0 130400 -334.94972 -334.94972 0.0091859316 0.0077752157 -0.087648712 0.10743129 -334.94972 0 130500 -334.94972 -334.94972 -0.1588578 -0.161488 0.018167759 -0.33325316 -334.94972 0 130600 -334.94972 -334.94972 -0.1431529 -0.19518297 -0.015672468 -0.21860328 -334.94972 0 130700 -334.94972 -334.94972 3.2004495e-05 -1.6575387e-05 6.3198483e-05 4.9390388e-05 -334.94972 0 130795 -334.94972 -334.94972 -9.8066429e-06 -3.8787993e-05 3.6876486e-05 -2.7508422e-05 -334.94972 0 Loop time of 17.272 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 = -334.948653175 -334.949723801 -334.949723801 Force two-norm initial, final = 0.59901 1.04096e-07 Force max component initial, final = 0.416605 4.62992e-08 Final line search alpha, max atom move = 1 4.62992e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.484 | 15.484 | 15.484 | 0.0 | 89.65 Neigh | 0.39816 | 0.39816 | 0.39816 | 0.0 | 2.31 Comm | 0.46819 | 0.46819 | 0.46819 | 0.0 | 2.71 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0015953 | 0.0015953 | 0.0015953 | 0.0 | 0.01 Other | | 0.9197 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46086 ave 46086 max 46086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46086 Ave neighs/atom = 397.293 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 : 130795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130795 -334.97799 -334.97799 -31.777291 -254.70773 328.85071 -169.47486 -334.97799 0 130800 -334.97824 -334.97824 -95.986548 -128.19025 -106.5334 -53.23599 -334.97824 0 130900 -334.97834 -334.97834 2.3397181 1.2309822 2.3093166 3.4788555 -334.97834 0 131000 -334.97835 -334.97835 -0.51922155 -0.43428199 -0.42969597 -0.6936867 -334.97835 0 131100 -334.97835 -334.97835 0.054750827 0.74992184 0.30662162 -0.89229098 -334.97835 0 131200 -334.97835 -334.97835 0.023994515 0.00061530954 0.017743789 0.053624446 -334.97835 0 131300 -334.97835 -334.97835 0.0038914389 0.023791087 -0.003255579 -0.0088611917 -334.97835 0 131400 -334.97835 -334.97835 8.2577235e-05 0.00010248653 7.7968693e-05 6.727648e-05 -334.97835 0 131500 -334.97835 -334.97835 4.2887046e-08 6.937647e-08 1.4585141e-08 4.4699526e-08 -334.97835 0 131600 -334.97835 -334.97835 -8.5512432e-08 -1.3829355e-07 5.4201771e-08 -1.7244552e-07 -334.97835 0 131692 -334.97835 -334.97835 -6.09417e-09 1.3477113e-09 -1.1459725e-09 -1.8484249e-08 -334.97835 0 Loop time of 25.7771 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 = -334.97798918 -334.978346472 -334.978346472 Force two-norm initial, final = 0.539831 2.22953e-11 Force max component initial, final = 0.392473 2.20619e-11 Final line search alpha, max atom move = 1 2.20619e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.533 | 23.533 | 23.533 | 0.0 | 91.29 Neigh | 0.40518 | 0.40518 | 0.40518 | 0.0 | 1.57 Comm | 0.60803 | 0.60803 | 0.60803 | 0.0 | 2.36 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.022708 | 0.022708 | 0.022708 | 0.0 | 0.09 Other | | 1.208 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46092 ave 46092 max 46092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46092 Ave neighs/atom = 397.345 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131692 -334.97996 -334.97996 -2.3427211 -341.72973 343.61907 -8.917499 -334.97996 0 131700 -334.98011 -334.98011 4.286113 8.3568145 1.582476 2.9190484 -334.98011 0 131800 -334.98012 -334.98012 -0.1077887 -0.85570689 0.34182641 0.19051439 -334.98012 0 131900 -334.98012 -334.98012 0.13430405 0.22206136 0.088410729 0.092440042 -334.98012 0 132000 -334.98012 -334.98012 -0.001091601 -0.0010672203 -2.0169614e-05 -0.0021874131 -334.98012 0 132096 -334.98012 -334.98012 7.1422268e-05 8.2447766e-05 7.8863941e-05 5.2955098e-05 -334.98012 0 Loop time of 11.404 on 1 procs for 404 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.979964005 -334.980118556 -334.980118556 Force two-norm initial, final = 0.57865 2.00501e-07 Force max component initial, final = 0.410081 9.84282e-08 Final line search alpha, max atom move = 1 9.84282e-08 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.418 | 10.418 | 10.418 | 0.0 | 91.35 Neigh | 0.049543 | 0.049543 | 0.049543 | 0.0 | 0.43 Comm | 0.21258 | 0.21258 | 0.21258 | 0.0 | 1.86 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.01 Other | | 0.7231 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46075 ave 46075 max 46075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46075 Ave neighs/atom = 397.198 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 : 132096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132096 -334.95295 -334.95295 33.678634 -4.0901763 -59.67377 164.79985 -334.95295 0 132100 -334.95308 -334.95308 45.208437 1.2981057 85.57639 48.750815 -334.95308 0 132200 -334.95317 -334.95317 2.1627761 0.056527133 2.4028691 4.0289319 -334.95317 0 132300 -334.95317 -334.95317 -0.3414047 -0.3812191 -0.39849177 -0.24450324 -334.95317 0 132400 -334.95317 -334.95317 -0.087114504 -0.15744827 -0.15620416 0.052308915 -334.95317 0 132500 -334.95317 -334.95317 -0.0018294696 -0.019136181 -0.0095682573 0.02321603 -334.95317 0 132580 -334.95317 -334.95317 -2.8645673e-05 0.00032396629 -0.00039404352 -1.5859793e-05 -334.95317 0 Loop time of 14.2317 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 = -334.952948765 -334.953170102 -334.953170102 Force two-norm initial, final = 0.217463 6.16168e-07 Force max component initial, final = 0.196675 4.70307e-07 Final line search alpha, max atom move = 1 4.70307e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.047 | 13.047 | 13.047 | 0.0 | 91.68 Neigh | 0.41237 | 0.41237 | 0.41237 | 0.0 | 2.90 Comm | 0.23404 | 0.23404 | 0.23404 | 0.0 | 1.64 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.01 Other | | 0.5367 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46062 ave 46062 max 46062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46062 Ave neighs/atom = 397.086 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 : 132580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132580 -334.92729 -334.92729 28.074027 -393.41166 320.77359 156.86015 -334.92729 0 132600 -334.92762 -334.92762 -12.880109 -24.533519 -15.760595 1.6537862 -334.92762 0 132700 -334.92764 -334.92764 -1.3510998 10.568704 -15.120344 0.49834025 -334.92764 0 132800 -334.92765 -334.92765 -0.079658146 -0.01043305 -0.8754891 0.64694771 -334.92765 0 132900 -334.92765 -334.92765 -0.28059347 -0.5888304 0.60688487 -0.85983489 -334.92765 0 133000 -334.92765 -334.92765 -0.23215788 -0.049413638 -0.10704194 -0.54001805 -334.92765 0 133100 -334.92765 -334.92765 0.0065047794 0.011213612 0.0018909597 0.006409767 -334.92765 0 133200 -334.92765 -334.92765 -5.3845752e-05 0.00056584072 -0.00057740769 -0.00014997028 -334.92765 0 133300 -334.92765 -334.92765 1.9411344e-08 -0.0012282987 0.0011293274 9.9029586e-05 -334.92765 0 133400 -334.92765 -334.92765 4.1447161e-09 4.6446409e-08 6.1171068e-08 -9.5183328e-08 -334.92765 0 133500 -334.92765 -334.92765 -1.2462149e-09 -1.029719e-09 -1.1380005e-09 -1.5709251e-09 -334.92765 0 133534 -334.92765 -334.92765 1.9877941e-09 2.7263017e-09 -3.5524707e-09 6.7895513e-09 -334.92765 0 Loop time of 27.5485 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 = -334.927286778 -334.92764581 -334.92764581 Force two-norm initial, final = 0.636747 1.03946e-11 Force max component initial, final = 0.469524 8.10257e-12 Final line search alpha, max atom move = 1 8.10257e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.787 | 24.787 | 24.787 | 0.0 | 89.98 Neigh | 0.66243 | 0.66243 | 0.66243 | 0.0 | 2.40 Comm | 0.44703 | 0.44703 | 0.44703 | 0.0 | 1.62 Output | 0.020869 | 0.020869 | 0.020869 | 0.0 | 0.08 Modify | 0.0021112 | 0.0021112 | 0.0021112 | 0.0 | 0.01 Other | | 1.629 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45852 ave 45852 max 45852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45852 Ave neighs/atom = 395.276 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 : 133534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133534 -334.88704 -334.88704 50.249286 -405.18255 307.10949 248.82092 -334.88704 0 133600 -334.88765 -334.88765 0.024462928 9.3621238 -4.4431746 -4.8455604 -334.88765 0 133700 -334.88767 -334.88767 -1.3922087 -0.86513538 -2.9003733 -0.41111724 -334.88767 0 133800 -334.88767 -334.88767 -0.9881559 -0.99137956 -1.3748648 -0.59822336 -334.88767 0 133900 -334.88767 -334.88767 0.059896856 -0.15947715 -0.59254378 0.93171149 -334.88767 0 134000 -334.88767 -334.88767 0.019885593 0.057197798 -0.023521252 0.025980232 -334.88767 0 134100 -334.88767 -334.88767 0.00094205718 0.0032428131 0.0038522725 -0.004268914 -334.88767 0 134191 -334.88767 -334.88767 -9.4127132e-06 -4.9167006e-06 -3.0330845e-06 -2.0288354e-05 -334.88767 0 Loop time of 18.9764 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 = -334.887035549 -334.887668642 -334.887668642 Force two-norm initial, final = 0.681446 3.0916e-08 Force max component initial, final = 0.48359 2.42122e-08 Final line search alpha, max atom move = 1 2.42122e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.6 | 17.6 | 17.6 | 0.0 | 92.75 Neigh | 0.43959 | 0.43959 | 0.43959 | 0.0 | 2.32 Comm | 0.31205 | 0.31205 | 0.31205 | 0.0 | 1.64 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0014448 | 0.0014448 | 0.0014448 | 0.0 | 0.01 Other | | 0.6233 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45817 ave 45817 max 45817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45817 Ave neighs/atom = 394.974 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134191 -334.83955 -334.83955 67.03492 -375.48902 278.27718 298.3166 -334.83955 0 134200 -334.84018 -334.84018 -79.596442 -51.420619 -118.5416 -68.827105 -334.84018 0 134300 -334.84034 -334.84034 -1.6540186 -8.555744 1.3060838 2.2876045 -334.84034 0 134400 -334.84034 -334.84034 0.21434666 -0.82591683 3.2499333 -1.7809765 -334.84034 0 134500 -334.84034 -334.84034 0.95699927 -0.22284379 1.7413867 1.3524549 -334.84034 0 134600 -334.84034 -334.84034 0.037853276 0.079630398 0.24190479 -0.20797536 -334.84034 0 134700 -334.84034 -334.84034 0.08042096 0.12636679 -0.22861622 0.34351231 -334.84034 0 134800 -334.84034 -334.84034 0.010974689 0.0095428431 -0.097726265 0.12110749 -334.84034 0 134900 -334.84034 -334.84034 0.0024358762 -0.055722211 0.097803309 -0.034773469 -334.84034 0 134916 -334.84034 -334.84034 0.022829742 0.023615031 0.023121259 0.021752935 -334.84034 0 Loop time of 20.7784 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.839546122 -334.840342105 -334.840342105 Force two-norm initial, final = 0.670155 5.04993e-05 Force max component initial, final = 0.448181 2.81992e-05 Final line search alpha, max atom move = 1 2.81992e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.965 | 18.965 | 18.965 | 0.0 | 91.27 Neigh | 0.58554 | 0.58554 | 0.58554 | 0.0 | 2.82 Comm | 0.38499 | 0.38499 | 0.38499 | 0.0 | 1.85 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0015848 | 0.0015848 | 0.0015848 | 0.0 | 0.01 Other | | 0.8414 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45593 ave 45593 max 45593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45593 Ave neighs/atom = 393.043 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 : 134916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134916 -334.7916 -334.7916 57.836407 -344.34394 235.16544 282.68772 -334.7916 0 135000 -334.79236 -334.79236 -0.20447053 -0.41903132 1.0165548 -1.2109351 -334.79236 0 135100 -334.79236 -334.79236 0.23056635 0.84310181 0.23098849 -0.38239125 -334.79236 0 135200 -334.79236 -334.79236 0.67076458 1.0026573 -0.20886006 1.2184965 -334.79236 0 135300 -334.79237 -334.79237 -0.092480961 -0.1224468 -0.20164838 0.046652296 -334.79237 0 135400 -334.79237 -334.79237 0.0095388183 0.011605413 0.0033262053 0.013684836 -334.79237 0 135492 -334.79237 -334.79237 0.00017060892 -0.0037322476 -0.0026521688 0.0068962431 -334.79237 0 Loop time of 16.695 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.791596913 -334.792365256 -334.792365256 Force two-norm initial, final = 0.610676 1.10077e-05 Force max component initial, final = 0.411044 8.23125e-06 Final line search alpha, max atom move = 1 8.23125e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.726 | 14.726 | 14.726 | 0.0 | 88.21 Neigh | 0.74383 | 0.74383 | 0.74383 | 0.0 | 4.46 Comm | 0.37894 | 0.37894 | 0.37894 | 0.0 | 2.27 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.021668 | 0.021668 | 0.021668 | 0.0 | 0.13 Other | | 0.8245 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45605 ave 45605 max 45605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45605 Ave neighs/atom = 393.147 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 : 135492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135492 -334.74856 -334.74856 43.420905 -306.76943 186.89366 250.13849 -334.74856 0 135500 -334.74902 -334.74902 -14.905007 -3.5339829 -51.989453 10.808414 -334.74902 0 135600 -334.74914 -334.74914 3.9873861 7.8940397 0.78081904 3.2872997 -334.74914 0 135700 -334.74914 -334.74914 0.12453364 0.04254491 0.5303879 -0.19933188 -334.74914 0 135800 -334.74915 -334.74915 -0.024822505 -0.044314649 -0.021661052 -0.008491814 -334.74915 0 135900 -334.74915 -334.74915 -8.8401031e-06 -0.00031468199 5.3645275e-05 0.00023451641 -334.74915 0 136000 -334.74915 -334.74915 -1.2954775e-07 -3.0631757e-07 -4.3364701e-07 3.5132133e-07 -334.74915 0 136094 -334.74915 -334.74915 -3.9444692e-09 1.0311416e-09 -1.0548929e-08 -2.3156198e-09 -334.74915 0 Loop time of 17.488 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 = -334.748557997 -334.749145036 -334.749145036 Force two-norm initial, final = 0.531125 1.76353e-11 Force max component initial, final = 0.366224 1.2592e-11 Final line search alpha, max atom move = 1 1.2592e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.905 | 15.905 | 15.905 | 0.0 | 90.95 Neigh | 0.4016 | 0.4016 | 0.4016 | 0.0 | 2.30 Comm | 0.40114 | 0.40114 | 0.40114 | 0.0 | 2.29 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.01 Other | | 0.7789 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45616 ave 45616 max 45616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45616 Ave neighs/atom = 393.241 Neighbor list builds = 56 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 : 136094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136094 -334.71455 -334.71455 35.604516 -243.00885 138.97769 210.8447 -334.71455 0 136100 -334.7148 -334.7148 -22.738779 -20.220759 -19.889628 -28.105952 -334.7148 0 136200 -334.71492 -334.71492 -1.576211 2.5204432 -3.289113 -3.9599633 -334.71492 0 136300 -334.71492 -334.71492 0.10403137 0.15132761 -0.079888842 0.24065534 -334.71492 0 136400 -334.71492 -334.71492 0.0084858519 0.050718117 0.011414216 -0.036674777 -334.71492 0 136500 -334.71492 -334.71492 6.1029734e-05 0.003495264 -0.00074593005 -0.0025662448 -334.71492 0 136518 -334.71492 -334.71492 0.00015583136 0.00021881886 7.0470321e-05 0.00017820492 -334.71492 0 Loop time of 12.3574 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 = -334.714547455 -334.714921139 -334.714921139 Force two-norm initial, final = 0.425105 3.48502e-07 Force max component initial, final = 0.290124 2.61311e-07 Final line search alpha, max atom move = 1 2.61311e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.109 | 11.109 | 11.109 | 0.0 | 89.90 Neigh | 0.35783 | 0.35783 | 0.35783 | 0.0 | 2.90 Comm | 0.25517 | 0.25517 | 0.25517 | 0.0 | 2.06 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.01 Other | | 0.634 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 136518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136518 -334.69253 -334.69253 13.536983 -164.17328 86.466049 118.31818 -334.69253 0 136600 -334.69267 -334.69267 -1.361284 0.61000564 -3.2604543 -1.4334032 -334.69267 0 136700 -334.69268 -334.69268 -0.8906675 0.042187233 -2.16042 -0.55376975 -334.69268 0 136800 -334.69268 -334.69268 -0.23487748 0.29898187 -0.66479135 -0.33882297 -334.69268 0 136900 -334.69268 -334.69268 -0.004329022 0.056425973 -0.086783978 0.017370939 -334.69268 0 137000 -334.69268 -334.69268 0.010150202 0.023387444 0.037723256 -0.030660093 -334.69268 0 137038 -334.69268 -334.69268 0.015879093 0.067451046 0.059725335 -0.079539102 -334.69268 0 Loop time of 14.7414 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 = -334.692534003 -334.692679588 -334.692679588 Force two-norm initial, final = 0.267088 0.00014582 Force max component initial, final = 0.196014 9.49602e-05 Final line search alpha, max atom move = 1 9.49602e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.638 | 13.638 | 13.638 | 0.0 | 92.52 Neigh | 0.10508 | 0.10508 | 0.10508 | 0.0 | 0.71 Comm | 0.37282 | 0.37282 | 0.37282 | 0.0 | 2.53 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.01 Other | | 0.6238 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45640 ave 45640 max 45640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45640 Ave neighs/atom = 393.448 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 : 137038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137038 -334.68427 -334.68427 4.4663058 -56.246778 33.346205 36.299491 -334.68427 0 137100 -334.68429 -334.68429 0.40008061 1.3702178 0.51503776 -0.68501372 -334.68429 0 137200 -334.68429 -334.68429 -0.071497725 -0.62009546 -0.21966258 0.62526486 -334.68429 0 137300 -334.68429 -334.68429 -0.35846925 -0.37725204 -0.31701756 -0.38113815 -334.68429 0 137400 -334.68429 -334.68429 0.20310876 0.49380993 0.1574814 -0.041965053 -334.68429 0 137500 -334.68429 -334.68429 0.16797012 0.1789373 0.075035291 0.24993776 -334.68429 0 137564 -334.68429 -334.68429 0.007910645 0.012845103 0.0045609722 0.0063258592 -334.68429 0 Loop time of 14.8348 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.684270539 -334.684293342 -334.684293342 Force two-norm initial, final = 0.0914976 1.80366e-05 Force max component initial, final = 0.0671569 1.53375e-05 Final line search alpha, max atom move = 1 1.53375e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.76 | 13.76 | 13.76 | 0.0 | 92.76 Neigh | 0.17285 | 0.17285 | 0.17285 | 0.0 | 1.17 Comm | 0.080035 | 0.080035 | 0.080035 | 0.0 | 0.54 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.017573 | 0.017573 | 0.017573 | 0.0 | 0.12 Other | | 0.804 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45672 ave 45672 max 45672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45672 Ave neighs/atom = 393.724 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 : 137564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137564 -334.69039 -334.69039 -15.669705 27.644475 -31.127664 -43.525928 -334.69039 0 137600 -334.6904 -334.6904 -1.1342228 -3.6177361 -0.93389964 1.1489673 -334.6904 0 137700 -334.6904 -334.6904 -1.0677107 -1.0026042 -0.038840186 -2.1616877 -334.6904 0 137800 -334.6904 -334.6904 0.46261198 0.67465888 0.23967189 0.47350515 -334.6904 0 137900 -334.6904 -334.6904 -0.12452722 0.10213132 -0.24068742 -0.23502557 -334.6904 0 138000 -334.69041 -334.69041 0.083222915 0.067743177 0.054978224 0.12694734 -334.69041 0 138100 -334.69041 -334.69041 -0.0081063477 -0.0033240785 -0.008608174 -0.01238679 -334.69041 0 138200 -334.69041 -334.69041 -0.0019185177 0.00041765211 -0.0035395471 -0.0026336582 -334.69041 0 138300 -334.69041 -334.69041 -1.2698513e-05 -0.00075887856 0.00040251932 0.0003182637 -334.69041 0 138337 -334.69041 -334.69041 -1.6520577e-07 -1.5561482e-07 -1.8206697e-07 -1.5793553e-07 -334.69041 0 Loop time of 21.806 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 = -334.690387155 -334.690405019 -334.690405019 Force two-norm initial, final = 0.0739152 8.90055e-10 Force max component initial, final = 0.051969 2.17384e-10 Final line search alpha, max atom move = 1 2.17384e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.323 | 20.323 | 20.323 | 0.0 | 93.20 Neigh | 0.049721 | 0.049721 | 0.049721 | 0.0 | 0.23 Comm | 0.4416 | 0.4416 | 0.4416 | 0.0 | 2.03 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0016825 | 0.0016825 | 0.0016825 | 0.0 | 0.01 Other | | 0.9897 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45688 ave 45688 max 45688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45688 Ave neighs/atom = 393.862 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 : 138337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138337 -334.71042 -334.71042 -21.350763 128.30021 -77.985778 -114.36672 -334.71042 0 138400 -334.71054 -334.71054 7.4800654 3.1211595 14.241647 5.0773896 -334.71054 0 138500 -334.71054 -334.71054 0.38856152 0.57853014 0.097154598 0.48999983 -334.71054 0 138589 -334.71054 -334.71054 -0.016461653 -0.028678758 -0.043453516 0.022747314 -334.71054 0 Loop time of 7.41163 on 1 procs for 252 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.710416389 -334.710541551 -334.710541551 Force two-norm initial, final = 0.229667 7.49678e-05 Force max component initial, final = 0.153184 5.18833e-05 Final line search alpha, max atom move = 1 5.18833e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8606 | 6.8606 | 6.8606 | 0.0 | 92.57 Neigh | 0.21043 | 0.21043 | 0.21043 | 0.0 | 2.84 Comm | 0.14146 | 0.14146 | 0.14146 | 0.0 | 1.91 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.01 Other | | 0.1985 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45696 ave 45696 max 45696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45696 Ave neighs/atom = 393.931 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 : 138589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138589 -334.74257 -334.74257 -44.920796 209.17666 -136.79357 -207.14547 -334.74257 0 138600 -334.74284 -334.74284 -3.2540546 2.2133063 -1.5759636 -10.399507 -334.74284 0 138700 -334.74291 -334.74291 0.20041264 -2.0863991 2.3325143 0.35512266 -334.74291 0 138800 -334.74291 -334.74291 -1.6929824 -1.921456 -2.0979546 -1.0595367 -334.74291 0 138900 -334.74291 -334.74291 -0.33464256 -0.68530379 0.10338522 -0.42200911 -334.74291 0 139000 -334.74291 -334.74291 -0.036690401 -0.012555496 0.017164748 -0.11468046 -334.74291 0 139100 -334.74291 -334.74291 -0.01292285 0.0027806075 -0.018609074 -0.022940084 -334.74291 0 139200 -334.74291 -334.74291 -0.012404249 -0.018500938 -0.031271676 0.012559866 -334.74291 0 139241 -334.74291 -334.74291 0.0051540299 0.0033430546 0.007140447 0.0049785881 -334.74291 0 Loop time of 18.7539 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 = -334.742567853 -334.742914146 -334.742914146 Force two-norm initial, final = 0.394077 1.38355e-05 Force max component initial, final = 0.249739 8.52553e-06 Final line search alpha, max atom move = 1 8.52553e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.023 | 17.023 | 17.023 | 0.0 | 90.77 Neigh | 0.34484 | 0.34484 | 0.34484 | 0.0 | 1.84 Comm | 0.3657 | 0.3657 | 0.3657 | 0.0 | 1.95 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0014882 | 0.0014882 | 0.0014882 | 0.0 | 0.01 Other | | 1.018 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45724 ave 45724 max 45724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45724 Ave neighs/atom = 394.172 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 : 139241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139241 -334.78418 -334.78418 -30.55833 304.80138 -175.97429 -220.50207 -334.78418 0 139300 -334.78469 -334.78469 3.397648 7.0433749 -3.6605827 6.8101517 -334.78469 0 139400 -334.78471 -334.78471 1.739367 1.40704 2.9825734 0.82848766 -334.78471 0 139500 -334.78471 -334.78471 -0.10352292 0.052356482 -0.073625096 -0.28930013 -334.78471 0 139600 -334.78471 -334.78471 -0.54839668 -0.56553437 -0.49811077 -0.58154492 -334.78471 0 139650 -334.78471 -334.78471 -0.018965162 -0.022731549 -0.031620597 -0.0025433398 -334.78471 0 Loop time of 12.1245 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 = -334.784175339 -334.784709575 -334.784709575 Force two-norm initial, final = 0.503915 5.79849e-05 Force max component initial, final = 0.363883 3.77541e-05 Final line search alpha, max atom move = 1 3.77541e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.784 | 10.784 | 10.784 | 0.0 | 88.94 Neigh | 0.48489 | 0.48489 | 0.48489 | 0.0 | 4.00 Comm | 0.25138 | 0.25138 | 0.25138 | 0.0 | 2.07 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.01 Other | | 0.6034 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45735 ave 45735 max 45735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45735 Ave neighs/atom = 394.267 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 : 139650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139650 -334.83119 -334.83119 -54.165863 343.94843 -226.03552 -280.4105 -334.83119 0 139700 -334.83189 -334.83189 5.8296448 -11.546943 2.0520951 26.983783 -334.83189 0 139800 -334.83192 -334.83192 -1.4614433 0.53348104 -3.1147661 -1.8030447 -334.83192 0 139900 -334.83192 -334.83192 0.021416354 2.1523771 -2.757008 0.66887997 -334.83192 0 140000 -334.83192 -334.83192 -0.37974043 -0.19100951 -0.9562309 0.0080191094 -334.83192 0 140100 -334.83192 -334.83192 -0.0063638126 -0.013791679 -0.011467861 0.006168102 -334.83192 0 140200 -334.83192 -334.83192 -9.7064029e-06 -8.204547e-07 3.686465e-07 -2.8667401e-05 -334.83192 0 140300 -334.83192 -334.83192 -1.7710143e-07 -8.7018425e-08 -1.5878103e-07 -2.8550484e-07 -334.83192 0 140335 -334.83192 -334.83192 4.6610561e-09 7.5645621e-10 8.0732335e-09 5.1534785e-09 -334.83192 0 Loop time of 19.8802 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 = -334.831189309 -334.831917359 -334.831917359 Force two-norm initial, final = 0.603247 1.46124e-11 Force max component initial, final = 0.410596 9.6389e-12 Final line search alpha, max atom move = 1 9.6389e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.313 | 18.313 | 18.313 | 0.0 | 92.11 Neigh | 0.68937 | 0.68937 | 0.68937 | 0.0 | 3.47 Comm | 0.17639 | 0.17639 | 0.17639 | 0.0 | 0.89 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.0014882 | 0.0014882 | 0.0014882 | 0.0 | 0.01 Other | | 0.7 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45747 ave 45747 max 45747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45747 Ave neighs/atom = 394.371 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 : 140335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140335 -334.87837 -334.87837 -57.246944 373.14839 -265.17974 -279.70948 -334.87837 0 140400 -334.87911 -334.87911 3.4909092 7.5123132 13.772983 -10.812568 -334.87911 0 140500 -334.87913 -334.87913 -0.34762727 -0.5482598 0.013205346 -0.50782735 -334.87913 0 140600 -334.87913 -334.87913 0.48766948 0.53379146 -0.14547968 1.0746967 -334.87913 0 140700 -334.87913 -334.87913 0.0054551345 -0.020128018 0.06892418 -0.032430759 -334.87913 0 140800 -334.87913 -334.87913 2.3186129e-06 5.5042101e-05 -4.0765301e-05 -7.3209609e-06 -334.87913 0 140897 -334.87913 -334.87913 -5.1888414e-09 -3.9936066e-09 -6.384961e-09 -5.1879566e-09 -334.87913 0 Loop time of 16.3419 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.878372896 -334.879134916 -334.879134916 Force two-norm initial, final = 0.648518 1.65726e-10 Force max component initial, final = 0.44542 4.0227e-11 Final line search alpha, max atom move = 1 4.0227e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.816 | 14.816 | 14.816 | 0.0 | 90.66 Neigh | 0.60674 | 0.60674 | 0.60674 | 0.0 | 3.71 Comm | 0.23148 | 0.23148 | 0.23148 | 0.0 | 1.42 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.01 Other | | 0.686 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46003 ave 46003 max 46003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46003 Ave neighs/atom = 396.578 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 : 140897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140897 -334.91943 -334.91943 -49.473015 396.02964 -296.48852 -247.96017 -334.91943 0 140900 -334.91963 -334.91963 23.689206 10.026553 132.95496 -71.913896 -334.91963 0 141000 -334.92007 -334.92007 0.21851848 -3.6197823 3.230621 1.0447167 -334.92007 0 141100 -334.92007 -334.92007 2.1648581 7.2717941 0.97017547 -1.7473953 -334.92007 0 141200 -334.92007 -334.92007 0.40278258 0.66352601 0.26648002 0.2783417 -334.92007 0 141300 -334.92007 -334.92007 -0.01782053 -0.040404262 0.057290161 -0.070347489 -334.92007 0 141387 -334.92007 -334.92007 -0.00011929986 -0.0010451554 0.00066987099 1.7384877e-05 -334.92007 0 Loop time of 14.4154 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.919432153 -334.920072837 -334.920072837 Force two-norm initial, final = 0.666481 1.54782e-06 Force max component initial, final = 0.472695 1.24691e-06 Final line search alpha, max atom move = 1 1.24691e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.907 | 12.907 | 12.907 | 0.0 | 89.53 Neigh | 0.60666 | 0.60666 | 0.60666 | 0.0 | 4.21 Comm | 0.2751 | 0.2751 | 0.2751 | 0.0 | 1.91 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.01 Other | | 0.6257 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46027 ave 46027 max 46027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46027 Ave neighs/atom = 396.784 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 : 141387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141387 -334.94727 -334.94727 -38.320991 383.53067 -323.19962 -175.29402 -334.94727 0 141400 -334.9476 -334.9476 -24.888965 -40.738991 -9.0437618 -24.884143 -334.9476 0 141500 -334.94766 -334.94766 -0.15119366 4.2788361 -0.94066997 -3.7917471 -334.94766 0 141600 -334.94766 -334.94766 1.2527021 2.1638806 0.58445549 1.0097701 -334.94766 0 141700 -334.94766 -334.94766 -0.067635302 -0.32531432 -0.52979712 0.65220554 -334.94766 0 141800 -334.94766 -334.94766 -0.0084660124 -0.023585632 -0.02508968 0.023277275 -334.94766 0 141900 -334.94766 -334.94766 -0.013629232 -0.019293562 -0.018903447 -0.0026906868 -334.94766 0 141998 -334.94766 -334.94766 -0.00058220582 -0.00055157768 -0.00016414094 -0.0010308988 -334.94766 0 Loop time of 17.4695 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 = -334.947270418 -334.9476639 -334.9476639 Force two-norm initial, final = 0.637066 1.41721e-06 Force max component initial, final = 0.457745 1.23046e-06 Final line search alpha, max atom move = 1 1.23046e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.977 | 15.977 | 15.977 | 0.0 | 91.45 Neigh | 0.403 | 0.403 | 0.403 | 0.0 | 2.31 Comm | 0.1909 | 0.1909 | 0.1909 | 0.0 | 1.09 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.01 Other | | 0.8974 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46239 ave 46239 max 46239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46239 Ave neighs/atom = 398.612 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 : 141998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141998 -334.95479 -334.95479 -16.922929 339.13998 -334.55304 -55.355729 -334.95479 0 142000 -334.95493 -334.95493 -9.9119789 -5.3158725 -15.692012 -8.7280523 -334.95493 0 142100 -334.95496 -334.95496 -0.052795795 -1.7379841 0.5211489 1.0584479 -334.95496 0 142200 -334.95496 -334.95496 0.4431648 0.45987273 0.53488832 0.33473336 -334.95496 0 142300 -334.95496 -334.95496 -0.23208706 -0.088389091 -0.041646652 -0.56622544 -334.95496 0 142400 -334.95496 -334.95496 0.065576592 0.076970839 0.070205151 0.049553785 -334.95496 0 142500 -334.95496 -334.95496 0.0048943062 0.010526339 0.020733549 -0.01657697 -334.95496 0 142522 -334.95496 -334.95496 0.001079738 -0.00053725754 0.00060497899 0.0031714925 -334.95496 0 Loop time of 14.7944 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.954792057 -334.954964274 -334.954964274 Force two-norm initial, final = 0.572795 4.80929e-06 Force max component initial, final = 0.404743 3.78504e-06 Final line search alpha, max atom move = 1 3.78504e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.592 | 13.592 | 13.592 | 0.0 | 91.87 Neigh | 0.16725 | 0.16725 | 0.16725 | 0.0 | 1.13 Comm | 0.20265 | 0.20265 | 0.20265 | 0.0 | 1.37 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.01 Other | | 0.8316 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46255 ave 46255 max 46255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46255 Ave neighs/atom = 398.75 Neighbor list builds = 11 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 : 142522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142522 -334.93636 -334.93636 28.153046 287.2854 -322.91553 120.08927 -334.93636 0 142600 -334.93659 -334.93659 -0.66744211 -0.24028304 -2.0402279 0.27818461 -334.93659 0 142700 -334.93659 -334.93659 -0.27261364 -0.75938053 1.5022324 -1.5606928 -334.93659 0 142800 -334.93659 -334.93659 -0.037398083 2.5685546 -1.8817595 -0.79898941 -334.93659 0 142900 -334.93659 -334.93659 0.12053205 -0.35070275 0.3733992 0.33889971 -334.93659 0 143000 -334.93659 -334.93659 0.091070135 0.075925738 0.055185759 0.14209891 -334.93659 0 143100 -334.93659 -334.93659 5.6314179e-06 4.6596441e-05 0.00026673483 -0.00029643702 -334.93659 0 143200 -334.93659 -334.93659 -0.0002433892 -0.00013979425 -0.00029351958 -0.00029685377 -334.93659 0 143253 -334.93659 -334.93659 5.1144696e-08 8.402956e-07 -4.6753489e-07 -2.1932662e-07 -334.93659 0 Loop time of 20.7349 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 = -334.936355062 -334.936592979 -334.936592979 Force two-norm initial, final = 0.537207 5.94112e-09 Force max component initial, final = 0.385372 1.3742e-09 Final line search alpha, max atom move = 1 1.3742e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.11 | 19.11 | 19.11 | 0.0 | 92.16 Neigh | 0.39568 | 0.39568 | 0.39568 | 0.0 | 1.91 Comm | 0.29416 | 0.29416 | 0.29416 | 0.0 | 1.42 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 0.01 Other | | 0.9329 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46243 ave 46243 max 46243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46243 Ave neighs/atom = 398.647 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143253 -334.8888 -334.8888 61.739159 194.41879 -296.69111 287.4898 -334.8888 0 143300 -334.88952 -334.88952 -2.6151002 5.5308173 -27.797613 14.421495 -334.88952 0 143400 -334.88955 -334.88955 -0.74786125 0.47068573 -3.9598912 1.2456217 -334.88955 0 143500 -334.88955 -334.88955 0.23594871 0.12873137 0.4642088 0.11490597 -334.88955 0 143600 -334.88955 -334.88955 0.29587934 -0.050612095 0.14363111 0.794619 -334.88955 0 143700 -334.88955 -334.88955 0.00018571054 -0.0019560262 0.0024086821 0.00010447574 -334.88955 0 143800 -334.88955 -334.88955 7.8866887e-06 4.6876812e-05 -3.21767e-05 8.9599537e-06 -334.88955 0 143900 -334.88955 -334.88955 2.0004768e-07 1.1688579e-07 2.6498813e-07 2.1826912e-07 -334.88955 0 144000 -334.88955 -334.88955 4.3878815e-09 -2.0625764e-09 8.7030466e-09 6.5231742e-09 -334.88955 0 144084 -334.88955 -334.88955 7.3174227e-11 1.4223196e-09 8.4953871e-10 -2.0523356e-09 -334.88955 0 Loop time of 23.6421 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 = -334.888795475 -334.889548937 -334.889548937 Force two-norm initial, final = 0.555344 5.29615e-12 Force max component initial, final = 0.354088 2.44913e-12 Final line search alpha, max atom move = 1 2.44913e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.924 | 21.924 | 21.924 | 0.0 | 92.73 Neigh | 0.35285 | 0.35285 | 0.35285 | 0.0 | 1.49 Comm | 0.3283 | 0.3283 | 0.3283 | 0.0 | 1.39 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 0.01 Other | | 1.035 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46236 ave 46236 max 46236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46236 Ave neighs/atom = 398.586 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 : 144084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144084 -334.81201 -334.81201 101.54514 92.241617 -274.18177 486.57557 -334.81201 0 144100 -334.81351 -334.81351 -46.493795 -58.944183 -118.69561 38.158402 -334.81351 0 144200 -334.81384 -334.81384 -1.9054701 -1.164466 -5.3537468 0.80180254 -334.81384 0 144300 -334.81385 -334.81385 -0.63072768 -0.72054795 -1.3136396 0.14200448 -334.81385 0 144400 -334.81385 -334.81385 -0.49269217 -0.16237133 -1.4877299 0.17202477 -334.81385 0 144500 -334.81385 -334.81385 0.0035792056 -0.017264804 -0.0016988806 0.029701301 -334.81385 0 144543 -334.81385 -334.81385 0.0011015977 -0.0044535094 -0.017385532 0.025143835 -334.81385 0 Loop time of 13.5023 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.812009221 -334.813850423 -334.813850423 Force two-norm initial, final = 0.697432 3.80152e-05 Force max component initial, final = 0.580755 3.00055e-05 Final line search alpha, max atom move = 1 3.00055e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.289 | 12.289 | 12.289 | 0.0 | 91.01 Neigh | 0.42838 | 0.42838 | 0.42838 | 0.0 | 3.17 Comm | 0.27619 | 0.27619 | 0.27619 | 0.0 | 2.05 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.01 Other | | 0.5079 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46218 ave 46218 max 46218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46218 Ave neighs/atom = 398.431 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 : 144543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144543 -334.7095 -334.7095 121.2007 -31.936027 -246.95163 642.48975 -334.7095 0 144600 -334.71252 -334.71252 -10.022463 -5.9940474 16.849616 -40.922956 -334.71252 0 144700 -334.71267 -334.71267 -6.3111332 -12.006051 -6.6921833 -0.23516496 -334.71267 0 144800 -334.71267 -334.71267 0.30853465 -0.34327467 0.78008977 0.48878886 -334.71267 0 144900 -334.71267 -334.71267 -0.050349235 1.2002229 -0.65502976 -0.69624082 -334.71267 0 145000 -334.71267 -334.71267 -0.071395634 -0.0088746088 0.18344033 -0.38875262 -334.71267 0 145100 -334.71267 -334.71267 0.00090703863 -0.00039679618 0.0061248755 -0.0030069635 -334.71267 0 145200 -334.71267 -334.71267 -0.00040544645 -0.00053137074 -1.8349568e-05 -0.00066661904 -334.71267 0 145235 -334.71267 -334.71267 0.00025218067 0.00054104478 6.5228438e-05 0.00015026879 -334.71267 0 Loop time of 20.1844 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.709504079 -334.712671386 -334.712671386 Force two-norm initial, final = 0.854643 6.97217e-07 Force max component initial, final = 0.766953 6.46009e-07 Final line search alpha, max atom move = 1 6.46009e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.481 | 18.481 | 18.481 | 0.0 | 91.56 Neigh | 0.62709 | 0.62709 | 0.62709 | 0.0 | 3.11 Comm | 0.28304 | 0.28304 | 0.28304 | 0.0 | 1.40 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0015833 | 0.0015833 | 0.0015833 | 0.0 | 0.01 Other | | 0.7914 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46190 ave 46190 max 46190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46190 Ave neighs/atom = 398.19 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 : 145235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145235 -334.58734 -334.58734 153.11952 -126.56519 -206.41233 792.33607 -334.58734 0 145300 -334.59177 -334.59177 -15.397287 -23.358953 -23.799074 0.96616515 -334.59177 0 145400 -334.59188 -334.59188 3.3947844 -0.023883843 10.280423 -0.072186404 -334.59188 0 145500 -334.59189 -334.59189 -1.9329607 -2.7566052 -1.8718842 -1.1703926 -334.59189 0 145600 -334.59189 -334.59189 -0.12718093 -0.1402782 -0.12862175 -0.11264286 -334.59189 0 145700 -334.59189 -334.59189 -0.0046913083 -0.0058895196 -0.0053273839 -0.0028570215 -334.59189 0 145800 -334.59189 -334.59189 -0.00012220539 -7.3119664e-05 -0.00015830844 -0.00013518807 -334.59189 0 145900 -334.59189 -334.59189 -3.0125427e-07 3.0349901e-07 -4.460359e-07 -7.6122593e-07 -334.59189 0 145918 -334.59189 -334.59189 4.8105188e-07 4.9316415e-07 5.6410645e-07 3.8588504e-07 -334.59189 0 Loop time of 19.9183 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 = -334.587336613 -334.591887191 -334.591887191 Force two-norm initial, final = 1.02808 1.57802e-09 Force max component initial, final = 0.945988 6.73712e-10 Final line search alpha, max atom move = 1 6.73712e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.627 | 17.627 | 17.627 | 0.0 | 88.50 Neigh | 0.78188 | 0.78188 | 0.78188 | 0.0 | 3.93 Comm | 0.29553 | 0.29553 | 0.29553 | 0.0 | 1.48 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.0015304 | 0.0015304 | 0.0015304 | 0.0 | 0.01 Other | | 1.212 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46320 ave 46320 max 46320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46320 Ave neighs/atom = 399.31 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 : 145918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145918 -334.45304 -334.45304 174.74032 -200.20794 -167.4682 891.8971 -334.45304 0 146000 -334.45852 -334.45852 10.155222 0.60529041 9.2326179 20.627758 -334.45852 0 146100 -334.45859 -334.45859 0.029062251 1.2786487 1.2318154 -2.4232773 -334.45859 0 146200 -334.45859 -334.45859 -0.89052772 -0.55894808 0.74856558 -2.8612007 -334.45859 0 146300 -334.45859 -334.45859 0.033356893 0.0036360178 0.094750791 0.0016838715 -334.45859 0 146400 -334.45859 -334.45859 -0.22818718 -0.29852032 -0.22889535 -0.15714588 -334.45859 0 146500 -334.45859 -334.45859 0.01480234 0.014205637 0.015090884 0.015110499 -334.45859 0 146539 -334.45859 -334.45859 -0.0039765218 -0.003470277 -0.003109606 -0.0053496823 -334.45859 0 Loop time of 18.1478 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 = -334.453042573 -334.458593029 -334.458593029 Force two-norm initial, final = 1.15279 9.66396e-06 Force max component initial, final = 1.06509 6.38692e-06 Final line search alpha, max atom move = 1 6.38692e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.347 | 16.347 | 16.347 | 0.0 | 90.08 Neigh | 0.54975 | 0.54975 | 0.54975 | 0.0 | 3.03 Comm | 0.33858 | 0.33858 | 0.33858 | 0.0 | 1.87 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 0.01 Other | | 0.911 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46316 ave 46316 max 46316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46316 Ave neighs/atom = 399.276 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 : 146539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146539 -334.31438 -334.31438 182.775 -263.27422 -130.68729 942.28652 -334.31438 0 146600 -334.32027 -334.32027 -24.044852 -40.073613 -20.178981 -11.881962 -334.32027 0 146700 -334.32038 -334.32038 -1.9438623 2.3123212 -17.373425 9.2295171 -334.32038 0 146800 -334.3204 -334.3204 1.4769954 -0.34826997 5.2851164 -0.50586036 -334.3204 0 146900 -334.32041 -334.32041 -0.19784028 0.23355416 -0.8223051 -0.0047699144 -334.32041 0 147000 -334.32041 -334.32041 0.0045220977 0.019471076 0.0090558679 -0.01496065 -334.32041 0 147100 -334.32041 -334.32041 0.01300606 0.048306936 -0.010981952 0.0016931957 -334.32041 0 147200 -334.32041 -334.32041 0.00044971358 0.00024027378 0.00051451519 0.00059435178 -334.32041 0 147300 -334.32041 -334.32041 2.2148765e-05 3.9867127e-05 4.1644307e-05 -1.506514e-05 -334.32041 0 147348 -334.32041 -334.32041 -8.0595885e-09 2.7451075e-09 9.6198627e-09 -3.6543736e-08 -334.32041 0 Loop time of 24.5847 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 = -334.314384992 -334.320409793 -334.320409793 Force two-norm initial, final = 1.22333 7.98752e-11 Force max component initial, final = 1.12556 4.36409e-11 Final line search alpha, max atom move = 1 4.36409e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.078 | 21.078 | 21.078 | 0.0 | 85.74 Neigh | 1.8522 | 1.8522 | 1.8522 | 0.0 | 7.53 Comm | 0.47655 | 0.47655 | 0.47655 | 0.0 | 1.94 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0017872 | 0.0017872 | 0.0017872 | 0.0 | 0.01 Other | | 1.176 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46268 ave 46268 max 46268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46268 Ave neighs/atom = 398.862 Neighbor list builds = 200 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147348 -334.17827 -334.17827 186.73439 -283.67886 -103.57573 947.45775 -334.17827 0 147400 -334.184 -334.184 14.876782 11.732119 43.412 -10.513774 -334.184 0 147500 -334.18416 -334.18416 0.25702429 1.2981168 -4.9320114 4.4049675 -334.18416 0 147600 -334.18416 -334.18416 -0.24036412 -1.5935129 1.366045 -0.49362445 -334.18416 0 147700 -334.18416 -334.18416 0.32529361 0.17879374 1.4368674 -0.63978036 -334.18416 0 147800 -334.18416 -334.18416 -0.0046590902 -0.034865535 -0.0030429763 0.023931241 -334.18416 0 147900 -334.18416 -334.18416 -0.0062628497 -0.0015185896 0.00054872869 -0.017818688 -334.18416 0 148000 -334.18416 -334.18416 0.00071377907 0.0010247683 0.0012592115 -0.00014264258 -334.18416 0 148100 -334.18416 -334.18416 -5.7873024e-07 2.037716e-05 1.2129735e-05 -3.4243086e-05 -334.18416 0 148160 -334.18416 -334.18416 2.7535358e-07 2.4211717e-07 4.6947756e-07 1.1446602e-07 -334.18416 0 Loop time of 23.662 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 = -334.178267765 -334.184164577 -334.184164577 Force two-norm initial, final = 1.23158 6.49108e-10 Force max component initial, final = 1.13207 5.61108e-10 Final line search alpha, max atom move = 1 5.61108e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.458 | 21.458 | 21.458 | 0.0 | 90.69 Neigh | 0.44907 | 0.44907 | 0.44907 | 0.0 | 1.90 Comm | 0.3595 | 0.3595 | 0.3595 | 0.0 | 1.52 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 0.01 Other | | 1.393 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46196 ave 46196 max 46196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46196 Ave neighs/atom = 398.241 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 : 148160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148160 -334.05029 -334.05029 179.2241 -300.19452 -82.157229 920.02404 -334.05029 0 148200 -334.05534 -334.05534 -7.1813813 10.697151 -19.054554 -13.186741 -334.05534 0 148300 -334.05558 -334.05558 3.3390012 7.2556083 4.2793648 -1.5179696 -334.05558 0 148400 -334.05559 -334.05559 1.0838762 0.77866144 0.61223209 1.860735 -334.05559 0 148500 -334.05559 -334.05559 -0.73019999 -0.95336075 -0.5489994 -0.68823982 -334.05559 0 148600 -334.05559 -334.05559 0.17022916 0.019971608 0.33270623 0.15800966 -334.05559 0 148700 -334.05559 -334.05559 -0.038569138 -0.0053861409 -0.068376852 -0.041944422 -334.05559 0 148800 -334.05559 -334.05559 -0.0033032464 -0.0058139451 -0.0057041534 0.0016083594 -334.05559 0 148900 -334.05559 -334.05559 1.4402617e-06 7.3805166e-07 6.9613055e-07 2.886603e-06 -334.05559 0 148905 -334.05559 -334.05559 -7.194598e-07 3.7139388e-06 4.3300467e-06 -1.0202365e-05 -334.05559 0 Loop time of 21.5421 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 = -334.050294288 -334.055593195 -334.055593195 Force two-norm initial, final = 1.20098 1.6541e-08 Force max component initial, final = 1.09963 1.21918e-08 Final line search alpha, max atom move = 1 1.21918e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.371 | 19.371 | 19.371 | 0.0 | 89.92 Neigh | 0.55425 | 0.55425 | 0.55425 | 0.0 | 2.57 Comm | 0.49125 | 0.49125 | 0.49125 | 0.0 | 2.28 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.001601 | 0.001601 | 0.001601 | 0.0 | 0.01 Other | | 1.124 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46180 ave 46180 max 46180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46180 Ave neighs/atom = 398.103 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148905 -333.9347 -333.9347 165.48314 -290.59953 -56.29073 843.33968 -333.9347 0 149000 -333.93907 -333.93907 1.4740622 0.36491103 -0.74717431 4.8044497 -333.93907 0 149100 -333.93908 -333.93908 1.2486547 5.2453666 -1.2025517 -0.29685084 -333.93908 0 149200 -333.93908 -333.93908 -0.2654787 -0.15220211 -0.25722412 -0.38700987 -333.93908 0 149300 -333.93908 -333.93908 0.018999913 0.0010159836 0.031300897 0.024682859 -333.93908 0 149400 -333.93908 -333.93908 0.00015197774 3.2331563e-05 0.00043959439 -1.5992715e-05 -333.93908 0 149500 -333.93908 -333.93908 4.6255969e-05 7.3089188e-05 6.5639028e-05 3.969097e-08 -333.93908 0 149600 -333.93908 -333.93908 6.576501e-07 1.2787262e-06 1.2964594e-07 5.6457811e-07 -333.93908 0 149700 -333.93908 -333.93908 -7.8935718e-09 -2.8303879e-09 -1.100792e-08 -9.8424072e-09 -333.93908 0 149732 -333.93908 -333.93908 -1.5529906e-09 -4.098154e-09 9.4577477e-09 -1.0018565e-08 -333.93908 0 Loop time of 23.801 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 = -333.934699306 -333.939083434 -333.939083434 Force two-norm initial, final = 1.10451 2.71464e-11 Force max component initial, final = 1.00828 1.19762e-11 Final line search alpha, max atom move = 1 1.19762e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.433 | 21.433 | 21.433 | 0.0 | 90.05 Neigh | 0.61315 | 0.61315 | 0.61315 | 0.0 | 2.58 Comm | 0.42064 | 0.42064 | 0.42064 | 0.0 | 1.77 Output | 0.020723 | 0.020723 | 0.020723 | 0.0 | 0.09 Modify | 0.022245 | 0.022245 | 0.022245 | 0.0 | 0.09 Other | | 1.291 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46136 ave 46136 max 46136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46136 Ave neighs/atom = 397.724 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149732 -333.8346 -333.8346 150.49673 -260.93278 -30.199754 742.62272 -333.8346 0 149800 -333.83787 -333.83787 -11.266231 -2.9054298 -37.03338 6.1401161 -333.83787 0 149900 -333.83791 -333.83791 0.1573759 2.546526 -2.6178251 0.54342677 -333.83791 0 150000 -333.83791 -333.83791 -1.0685543 0.83052878 -4.156265 0.12007333 -333.83791 0 150100 -333.83791 -333.83791 -0.060167055 -0.11274533 0.44199383 -0.50974966 -333.83791 0 150200 -333.83791 -333.83791 -0.0047563988 -0.0072960512 -0.0034389316 -0.0035342135 -333.83791 0 150300 -333.83791 -333.83791 3.7975344e-05 1.6720532e-05 8.293962e-05 1.4265879e-05 -333.83791 0 150373 -333.83791 -333.83791 5.1659124e-06 -3.7681724e-06 8.2747311e-06 1.0991179e-05 -333.83791 0 Loop time of 18.5822 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 = -333.834595916 -333.83791156 -333.83791156 Force two-norm initial, final = 0.973029 2.27511e-08 Force max component initial, final = 0.888116 1.31431e-08 Final line search alpha, max atom move = 1 1.31431e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.552 | 16.552 | 16.552 | 0.0 | 89.07 Neigh | 0.68945 | 0.68945 | 0.68945 | 0.0 | 3.71 Comm | 0.43482 | 0.43482 | 0.43482 | 0.0 | 2.34 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0013924 | 0.0013924 | 0.0013924 | 0.0 | 0.01 Other | | 0.9047 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46121 ave 46121 max 46121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46121 Ave neighs/atom = 397.595 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 : 150373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150373 -333.75222 -333.75222 118.26226 -229.55896 -26.302573 610.64831 -333.75222 0 150400 -333.7543 -333.7543 -9.0249713 -1.6617457 -9.3958536 -16.017315 -333.7543 0 150500 -333.75446 -333.75446 -2.097967 -11.933249 -1.9727317 7.6120796 -333.75446 0 150600 -333.75446 -333.75446 1.1090834 2.0108636 1.7524037 -0.43601695 -333.75446 0 150700 -333.75446 -333.75446 0.93018068 1.0576909 1.130076 0.60277511 -333.75446 0 150800 -333.75446 -333.75446 0.23830701 0.17783259 0.15128643 0.38580201 -333.75446 0 150900 -333.75446 -333.75446 0.018484839 0.024410993 0.02831668 0.0027268452 -333.75446 0 151000 -333.75446 -333.75446 2.524605e-05 0.00081540186 0.00015454992 -0.00089421363 -333.75446 0 151100 -333.75446 -333.75446 -1.6368714e-05 -3.0326023e-05 -3.042979e-05 1.1649673e-05 -333.75446 0 151196 -333.75446 -333.75446 2.1249871e-08 3.5542884e-09 9.4210106e-08 -3.4014782e-08 -333.75446 0 Loop time of 24.0605 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 = -333.752220806 -333.754463461 -333.754463461 Force two-norm initial, final = 0.806335 1.29575e-10 Force max component initial, final = 0.730474 1.12713e-10 Final line search alpha, max atom move = 1 1.12713e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.291 | 21.291 | 21.291 | 0.0 | 88.49 Neigh | 1.0924 | 1.0924 | 1.0924 | 0.0 | 4.54 Comm | 0.39133 | 0.39133 | 0.39133 | 0.0 | 1.63 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.0018003 | 0.0018003 | 0.0018003 | 0.0 | 0.01 Other | | 1.283 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46104 ave 46104 max 46104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46104 Ave neighs/atom = 397.448 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151196 -333.68889 -333.68889 85.946437 -191.96879 -14.386666 464.19477 -333.68889 0 151200 -333.68975 -333.68975 90.647001 200.54684 -16.889689 88.283851 -333.68975 0 151300 -333.6902 -333.6902 -2.0872674 -2.4068714 -0.25258536 -3.6023453 -333.6902 0 151400 -333.69021 -333.69021 0.24951686 -0.2424958 0.42239939 0.56864701 -333.69021 0 151500 -333.69021 -333.69021 -0.0059575632 0.30513405 -0.46907628 0.14606954 -333.69021 0 151600 -333.69021 -333.69021 -0.0050333319 -0.074847049 -0.016295873 0.076042926 -333.69021 0 151644 -333.69021 -333.69021 -0.0014510345 -0.00036113276 0.0011274226 -0.0051193933 -333.69021 0 Loop time of 13.002 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 = -333.68888895 -333.690206688 -333.690206688 Force two-norm initial, final = 0.620554 7.55177e-06 Force max component initial, final = 0.555397 6.12481e-06 Final line search alpha, max atom move = 1 6.12481e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.758 | 11.758 | 11.758 | 0.0 | 90.43 Neigh | 0.3917 | 0.3917 | 0.3917 | 0.0 | 3.01 Comm | 0.298 | 0.298 | 0.298 | 0.0 | 2.29 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.01 Other | | 0.5534 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 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 : 151644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151644 -333.64582 -333.64582 61.895719 -130.18311 -3.1597189 319.02999 -333.64582 0 151700 -333.64642 -333.64642 -8.869132 20.901949 -36.156491 -11.352854 -333.64642 0 151800 -333.64644 -333.64644 -0.3560363 -1.0193754 0.044870911 -0.093604457 -333.64644 0 151900 -333.64644 -333.64644 -0.21557132 0.10883635 -0.28703699 -0.46851331 -333.64644 0 152000 -333.64644 -333.64644 0.00010876388 -0.022485276 0.023952156 -0.0011405881 -333.64644 0 152100 -333.64644 -333.64644 -0.00046738983 -0.0047405522 0.0059494401 -0.0026110575 -333.64644 0 152200 -333.64644 -333.64644 -7.6423615e-06 -7.7017309e-06 -9.339625e-06 -5.8857286e-06 -333.64644 0 152300 -333.64644 -333.64644 -1.6321541e-07 -1.4873046e-06 -2.7856895e-06 3.7833478e-06 -333.64644 0 152337 -333.64644 -333.64644 9.7399492e-09 -1.1309323e-07 1.6895078e-07 -2.663771e-08 -333.64644 0 Loop time of 19.5474 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 = -333.645818807 -333.646439152 -333.646439152 Force two-norm initial, final = 0.42549 3.31332e-10 Force max component initial, final = 0.381772 2.02192e-10 Final line search alpha, max atom move = 1 2.02192e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.028 | 18.028 | 18.028 | 0.0 | 92.23 Neigh | 0.23167 | 0.23167 | 0.23167 | 0.0 | 1.19 Comm | 0.31969 | 0.31969 | 0.31969 | 0.0 | 1.64 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 0.01 Other | | 0.9661 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 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 : 152337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152337 -333.6237 -333.6237 33.480201 -67.167803 1.9301415 165.67827 -333.6237 0 152400 -333.62387 -333.62387 -0.87266325 -0.64688458 -0.94482507 -1.0262801 -333.62387 0 152500 -333.62387 -333.62387 0.93662424 0.80699185 1.4230452 0.57983566 -333.62387 0 152600 -333.62387 -333.62387 -0.086492417 -0.2868272 0.037996163 -0.01064621 -333.62387 0 152700 -333.62387 -333.62387 0.00012284212 -0.0026621757 0.00057789366 0.0024528084 -333.62387 0 152800 -333.62387 -333.62387 6.9238706e-07 1.3251076e-05 -1.6795154e-05 5.6212384e-06 -333.62387 0 152874 -333.62387 -333.62387 -7.6368032e-10 4.598446e-10 -2.3728239e-08 2.0977353e-08 -333.62387 0 Loop time of 15.1311 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 = -333.623699987 -333.623873393 -333.623873393 Force two-norm initial, final = 0.220987 4.29334e-11 Force max component initial, final = 0.198284 2.8399e-11 Final line search alpha, max atom move = 1 2.8399e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.076 | 14.076 | 14.076 | 0.0 | 93.03 Neigh | 0.06263 | 0.06263 | 0.06263 | 0.0 | 0.41 Comm | 0.20843 | 0.20843 | 0.20843 | 0.0 | 1.38 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.021564 | 0.021564 | 0.021564 | 0.0 | 0.14 Other | | 0.7621 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46096 ave 46096 max 46096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46096 Ave neighs/atom = 397.379 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 : 152874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152874 -333.6228 -333.6228 -0.25416586 -7.3958916 4.7468842 1.8865098 -333.6228 0 152900 -333.62281 -333.62281 -4.141731 0.6100074 -0.51038558 -12.524815 -333.62281 0 153000 -333.62282 -333.62282 1.0302464 0.89205545 0.23622366 1.9624602 -333.62282 0 153100 -333.62282 -333.62282 -0.026847188 0.015331471 -0.0091324492 -0.086740585 -333.62282 0 153200 -333.62282 -333.62282 -0.02920026 -0.069137753 -0.013922843 -0.004540184 -333.62282 0 153300 -333.62282 -333.62282 -0.001514611 -0.0090778149 -0.015238624 0.019772606 -333.62282 0 153400 -333.62282 -333.62282 -5.7074709e-07 -1.1115747e-06 -9.1230777e-07 3.1164113e-07 -333.62282 0 153479 -333.62282 -333.62282 7.0759658e-08 2.7861226e-08 3.66488e-07 -1.8207026e-07 -333.62282 0 Loop time of 16.9949 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.622802974 -333.622817433 -333.622817433 Force two-norm initial, final = 0.0184209 5.0169e-10 Force max component initial, final = 0.00885194 4.38637e-10 Final line search alpha, max atom move = 1 4.38637e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.897 | 15.897 | 15.897 | 0.0 | 93.54 Neigh | 0.089317 | 0.089317 | 0.089317 | 0.0 | 0.53 Comm | 0.26602 | 0.26602 | 0.26602 | 0.0 | 1.57 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.021654 | 0.021654 | 0.021654 | 0.0 | 0.13 Other | | 0.7204 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 397.552 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 : 153479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153479 -333.64313 -333.64313 -25.078607 61.124303 6.5651794 -142.9253 -333.64313 0 153500 -333.64325 -333.64325 7.3146007 -0.87954081 8.3078444 14.515499 -333.64325 0 153600 -333.64327 -333.64327 0.61573866 -2.9546706 6.2971179 -1.4952313 -333.64327 0 153700 -333.64327 -333.64327 0.16933689 0.14381067 0.040695284 0.32350471 -333.64327 0 153800 -333.64327 -333.64327 0.060026339 -0.013474271 0.051811581 0.14174171 -333.64327 0 153900 -333.64327 -333.64327 0.00014822827 0.00014962276 0.00016004815 0.0001350139 -333.64327 0 154000 -333.64327 -333.64327 4.3616302e-08 1.1858317e-06 -8.1445356e-07 -2.4052924e-07 -333.64327 0 154014 -333.64327 -333.64327 2.8108832e-07 9.8372686e-07 -1.5810486e-07 1.7642963e-08 -333.64327 0 Loop time of 15.4981 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 = -333.643129482 -333.643268367 -333.643268367 Force two-norm initial, final = 0.192726 1.23459e-09 Force max component initial, final = 0.171063 1.17729e-09 Final line search alpha, max atom move = 1 1.17729e-09 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.911 | 13.911 | 13.911 | 0.0 | 89.76 Neigh | 0.23527 | 0.23527 | 0.23527 | 0.0 | 1.52 Comm | 0.37942 | 0.37942 | 0.37942 | 0.0 | 2.45 Output | 0.016525 | 0.016525 | 0.016525 | 0.0 | 0.11 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.01 Other | | 0.9542 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46140 ave 46140 max 46140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46140 Ave neighs/atom = 397.759 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 : 154014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154014 -333.68448 -333.68448 -59.660489 107.53153 14.036318 -300.54932 -333.68448 0 154100 -333.68502 -333.68502 6.1589623 11.332486 -4.7402926 11.884693 -333.68502 0 154200 -333.68504 -333.68504 0.20331725 -2.0123271 -1.3442637 3.9665425 -333.68504 0 154300 -333.68504 -333.68504 -0.34659294 0.0071164578 -0.76617265 -0.28072264 -333.68504 0 154400 -333.68504 -333.68504 0.00017803504 0.0077145136 -0.0059781138 -0.0012022947 -333.68504 0 154500 -333.68504 -333.68504 0.00020988959 0.00014715079 0.00017109597 0.000311422 -333.68504 0 154600 -333.68504 -333.68504 4.6306191e-06 3.5935327e-06 4.7349457e-06 5.563379e-06 -333.68504 0 154700 -333.68504 -333.68504 1.1965003e-07 1.4693864e-07 1.1146784e-07 1.0054362e-07 -333.68504 0 154755 -333.68504 -333.68504 -5.3981866e-08 -6.2909667e-08 -8.3244512e-08 -1.579142e-08 -333.68504 0 Loop time of 21.3422 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.684479689 -333.685035626 -333.685035626 Force two-norm initial, final = 0.394624 1.35788e-10 Force max component initial, final = 0.359702 9.96201e-11 Final line search alpha, max atom move = 1 9.96201e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.558 | 19.558 | 19.558 | 0.0 | 91.64 Neigh | 0.37224 | 0.37224 | 0.37224 | 0.0 | 1.74 Comm | 0.35606 | 0.35606 | 0.35606 | 0.0 | 1.67 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0016379 | 0.0016379 | 0.0016379 | 0.0 | 0.01 Other | | 1.054 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46129 ave 46129 max 46129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46129 Ave neighs/atom = 397.664 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 : 154755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154755 -333.74619 -333.74619 -82.422328 162.76699 22.371191 -432.40517 -333.74619 0 154800 -333.74732 -333.74732 0.29460548 -10.960171 15.122756 -3.2787683 -333.74732 0 154900 -333.7474 -333.7474 -0.35084833 0.24580593 -0.77202843 -0.5263225 -333.7474 0 155000 -333.7474 -333.7474 0.060282634 0.0021138335 0.066362952 0.11237112 -333.7474 0 155100 -333.7474 -333.7474 0.031570246 0.10227986 -0.10218594 0.094616822 -333.7474 0 155200 -333.7474 -333.7474 -0.00043879158 -0.002718048 0.00094553896 0.00045613427 -333.7474 0 155300 -333.7474 -333.7474 -4.5149356e-05 -4.4396314e-05 -2.2166468e-05 -6.8885285e-05 -333.7474 0 155400 -333.7474 -333.7474 -8.7005848e-08 -5.7713891e-07 -2.3007364e-07 5.4619501e-07 -333.7474 0 155478 -333.7474 -333.7474 -5.242454e-08 -4.0200345e-08 -6.2291564e-08 -5.478171e-08 -333.7474 0 Loop time of 20.8135 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 = -333.746191162 -333.747398901 -333.747398901 Force two-norm initial, final = 0.571827 1.22385e-10 Force max component initial, final = 0.517452 7.45348e-11 Final line search alpha, max atom move = 1 7.45348e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.281 | 19.281 | 19.281 | 0.0 | 92.64 Neigh | 0.32286 | 0.32286 | 0.32286 | 0.0 | 1.55 Comm | 0.33848 | 0.33848 | 0.33848 | 0.0 | 1.63 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0015626 | 0.0015626 | 0.0015626 | 0.0 | 0.01 Other | | 0.8688 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 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 : 155478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155478 -333.82722 -333.82722 -106.68523 211.13621 30.786809 -561.97871 -333.82722 0 155500 -333.82894 -333.82894 5.9079156 87.469238 4.5429439 -74.288436 -333.82894 0 155600 -333.82925 -333.82925 -19.04586 -29.659857 -22.983872 -4.4938497 -333.82925 0 155700 -333.82927 -333.82927 -0.51531933 1.5142867 -2.8809007 -0.17934398 -333.82927 0 155800 -333.82927 -333.82927 0.65928837 -0.13694529 0.1547699 1.9600405 -333.82927 0 155900 -333.82927 -333.82927 -0.32688837 -0.23301188 -0.61465348 -0.13299975 -333.82927 0 155984 -333.82927 -333.82927 -0.0017996626 -0.0025160964 -0.0027032632 -0.00017962816 -333.82927 0 Loop time of 14.972 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.827222875 -333.829269977 -333.829269977 Force two-norm initial, final = 0.742944 7.75422e-06 Force max component initial, final = 0.672405 3.23398e-06 Final line search alpha, max atom move = 1 3.23398e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.856 | 12.856 | 12.856 | 0.0 | 85.87 Neigh | 0.81218 | 0.81218 | 0.81218 | 0.0 | 5.42 Comm | 0.3553 | 0.3553 | 0.3553 | 0.0 | 2.37 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.01 Other | | 0.9472 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46093 ave 46093 max 46093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46093 Ave neighs/atom = 397.353 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 : 155984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155984 -333.92614 -333.92614 -132.18201 250.97415 31.889927 -679.41011 -333.92614 0 156000 -333.92852 -333.92852 -160.28142 -145.85038 -163.24393 -171.74996 -333.92852 0 156100 -333.92914 -333.92914 -10.484131 -41.070769 -7.647042 17.265417 -333.92914 0 156200 -333.92917 -333.92917 0.010671984 -0.02775668 0.13237207 -0.072599441 -333.92917 0 156300 -333.92917 -333.92917 0.061210446 -0.13640611 0.13408477 0.18595268 -333.92917 0 156400 -333.92917 -333.92917 -0.0041068262 -0.0063237433 -0.0075937391 0.0015970037 -333.92917 0 156436 -333.92917 -333.92917 -8.3431714e-06 0.00012462724 -0.00016467159 1.5014831e-05 -333.92917 0 Loop time of 13.6297 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 = -333.926138833 -333.929166407 -333.929166407 Force two-norm initial, final = 0.895958 2.52557e-07 Force max component initial, final = 0.812751 1.96956e-07 Final line search alpha, max atom move = 1 1.96956e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.825 | 11.825 | 11.825 | 0.0 | 86.76 Neigh | 1.0456 | 1.0456 | 1.0456 | 0.0 | 7.67 Comm | 0.25926 | 0.25926 | 0.25926 | 0.0 | 1.90 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.017369 | 0.017369 | 0.017369 | 0.0 | 0.13 Other | | 0.4822 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 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 : 156436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156436 -334.04053 -334.04053 -143.40811 284.38647 54.067305 -768.67809 -334.04053 0 156500 -334.04433 -334.04433 24.360485 104.57959 -40.68463 9.1864983 -334.04433 0 156600 -334.04454 -334.04454 -23.665916 -10.423358 -28.773508 -31.800882 -334.04454 0 156700 -334.04455 -334.04455 1.1741645 0.71973196 0.46042716 2.3423344 -334.04455 0 156800 -334.04455 -334.04455 -0.11554149 -0.10898555 -0.074724087 -0.16291484 -334.04455 0 156900 -334.04455 -334.04455 0.097208549 0.057688328 0.19162211 0.042315205 -334.04455 0 157000 -334.04455 -334.04455 0.0030192515 -0.0021190739 0.0070519463 0.0041248821 -334.04455 0 157100 -334.04455 -334.04455 0.0011205896 0.00011928262 0.00060607826 0.002636408 -334.04455 0 157200 -334.04455 -334.04455 4.022691e-06 -8.3602077e-05 -0.00036513126 0.00046080141 -334.04455 0 157287 -334.04455 -334.04455 4.4035715e-08 -4.5686052e-08 1.053612e-07 7.2432003e-08 -334.04455 0 Loop time of 24.8453 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 = -334.040528652 -334.044551851 -334.044551851 Force two-norm initial, final = 1.01541 1.73485e-10 Force max component initial, final = 0.919318 1.25982e-10 Final line search alpha, max atom move = 1 1.25982e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.197 | 22.197 | 22.197 | 0.0 | 89.34 Neigh | 1.1268 | 1.1268 | 1.1268 | 0.0 | 4.54 Comm | 0.43003 | 0.43003 | 0.43003 | 0.0 | 1.73 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.001864 | 0.001864 | 0.001864 | 0.0 | 0.01 Other | | 1.089 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46114 ave 46114 max 46114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46114 Ave neighs/atom = 397.534 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 : 157287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157287 -334.16753 -334.16753 -155.99811 295.78723 71.916152 -835.69773 -334.16753 0 157300 -334.17117 -334.17117 -65.690081 28.577981 -171.32604 -54.322183 -334.17117 0 157400 -334.17228 -334.17228 3.9270807 2.8584847 34.158943 -25.236186 -334.17228 0 157500 -334.17239 -334.17239 -4.2473448 -4.4703317 -11.771061 3.4993586 -334.17239 0 157600 -334.17239 -334.17239 0.29585331 0.93318834 -3.0092632 2.9636348 -334.17239 0 157700 -334.1724 -334.1724 0.072056904 -0.17864673 -0.61022677 1.0050442 -334.1724 0 157800 -334.1724 -334.1724 0.040865211 -0.063943988 0.21398944 -0.027449819 -334.1724 0 157900 -334.1724 -334.1724 0.0055163576 0.05181707 -0.041287438 0.0060194403 -334.1724 0 158000 -334.1724 -334.1724 0.00078741061 0.03411612 0.026949117 -0.058703005 -334.1724 0 158069 -334.1724 -334.1724 -8.5258501e-05 -0.00014692313 -0.00020220692 9.3354537e-05 -334.1724 0 Loop time of 23.9351 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 = -334.167527495 -334.172395803 -334.172395803 Force two-norm initial, final = 1.10008 6.00144e-07 Force max component initial, final = 0.999196 2.41713e-07 Final line search alpha, max atom move = 1 2.41713e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.733 | 20.733 | 20.733 | 0.0 | 86.62 Neigh | 1.8608 | 1.8608 | 1.8608 | 0.0 | 7.77 Comm | 0.47755 | 0.47755 | 0.47755 | 0.0 | 2.00 Output | 0.041075 | 0.041075 | 0.041075 | 0.0 | 0.17 Modify | 0.022078 | 0.022078 | 0.022078 | 0.0 | 0.09 Other | | 0.8002 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46144 ave 46144 max 46144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46144 Ave neighs/atom = 397.793 Neighbor list builds = 232 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158069 -334.30278 -334.30278 -174.77849 274.83848 97.565607 -896.73956 -334.30278 0 158100 -334.30771 -334.30771 -3.2802473 43.455407 11.631581 -64.92773 -334.30771 0 158200 -334.30835 -334.30835 1.8928807 -5.5707336 10.974622 0.27475336 -334.30835 0 158300 -334.30836 -334.30836 0.10350637 0.20078106 -1.42692 1.536658 -334.30836 0 158400 -334.30836 -334.30836 -0.49613462 1.4667086 -1.1381965 -1.8169159 -334.30836 0 158500 -334.30836 -334.30836 0.0020069795 0.076498726 -0.039631611 -0.030846177 -334.30836 0 158600 -334.30836 -334.30836 0.0064292752 0.062407088 -0.067770678 0.024651416 -334.30836 0 158700 -334.30836 -334.30836 0.0029466108 -0.0046171684 0.008921676 0.0045353249 -334.30836 0 158741 -334.30836 -334.30836 -0.00080488378 -0.0019406754 -6.9897116e-06 -0.00046698626 -334.30836 0 Loop time of 19.8139 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 = -334.302776716 -334.308364421 -334.308364421 Force two-norm initial, final = 1.16573 2.61799e-06 Force max component initial, final = 1.07187 2.31838e-06 Final line search alpha, max atom move = 1 2.31838e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.77 | 17.77 | 17.77 | 0.0 | 89.68 Neigh | 0.94246 | 0.94246 | 0.94246 | 0.0 | 4.76 Comm | 0.24408 | 0.24408 | 0.24408 | 0.0 | 1.23 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.021854 | 0.021854 | 0.021854 | 0.0 | 0.11 Other | | 0.8353 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46196 ave 46196 max 46196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46196 Ave neighs/atom = 398.241 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 : 158741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158741 -334.44129 -334.44129 -166.74983 257.20819 125.55702 -883.01469 -334.44129 0 158800 -334.44657 -334.44657 62.019635 87.17558 107.16224 -8.2789168 -334.44657 0 158900 -334.44696 -334.44696 -5.463374 -2.8932255 -6.7254334 -6.7714629 -334.44696 0 159000 -334.44697 -334.44697 4.150943 5.6367339 5.4621628 1.3539323 -334.44697 0 159100 -334.44698 -334.44698 0.0062582126 -0.050954028 0.029836064 0.039892601 -334.44698 0 159200 -334.44698 -334.44698 0.00042839614 0.0010316654 -0.0023762341 0.0026297571 -334.44698 0 159300 -334.44698 -334.44698 3.0751061e-05 5.6279904e-05 3.3191852e-05 2.7814276e-06 -334.44698 0 159400 -334.44698 -334.44698 9.0031446e-08 -6.4803889e-08 3.7515007e-07 -4.0251842e-08 -334.44698 0 159448 -334.44698 -334.44698 -1.9962511e-08 -4.9452272e-07 2.7270918e-07 1.6192601e-07 -334.44698 0 Loop time of 20.647 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 = -334.441290716 -334.446975197 -334.446975197 Force two-norm initial, final = 1.14914 7.06162e-10 Force max component initial, final = 1.05514 5.90599e-10 Final line search alpha, max atom move = 1 5.90599e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.141 | 18.141 | 18.141 | 0.0 | 87.86 Neigh | 1.3218 | 1.3218 | 1.3218 | 0.0 | 6.40 Comm | 0.43418 | 0.43418 | 0.43418 | 0.0 | 2.10 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.00155 | 0.00155 | 0.00155 | 0.0 | 0.01 Other | | 0.7482 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46221 ave 46221 max 46221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46221 Ave neighs/atom = 398.457 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 : 159448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159448 -334.57605 -334.57605 -167.46644 189.8961 149.73998 -842.0354 -334.57605 0 159500 -334.58118 -334.58118 -4.6910543 -9.4856772 -13.857072 9.2695867 -334.58118 0 159600 -334.58137 -334.58137 -4.7615501 -0.38365098 -13.385405 -0.51559436 -334.58137 0 159700 -334.58137 -334.58137 -2.3625725 -1.9077663 -0.76002887 -4.4199224 -334.58137 0 159800 -334.58137 -334.58137 2.1562729 3.5980313 0.39609781 2.4746897 -334.58137 0 159900 -334.58137 -334.58137 0.10228607 -0.053143208 0.14211351 0.21788791 -334.58137 0 160000 -334.58137 -334.58137 0.0065436622 -0.028413324 0.014343587 0.033700724 -334.58137 0 160100 -334.58137 -334.58137 1.8467668e-05 3.6150453e-05 9.0663111e-05 -7.141056e-05 -334.58137 0 160200 -334.58137 -334.58137 1.8449161e-05 -2.6627869e-05 6.0709574e-05 2.1265777e-05 -334.58137 0 160300 -334.58137 -334.58137 1.0763278e-09 -8.9679792e-09 -1.018006e-09 1.3214969e-08 -334.58137 0 160310 -334.58137 -334.58137 1.3153308e-09 5.2880276e-09 -4.0049852e-09 2.6629501e-09 -334.58137 0 Loop time of 24.9061 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 = -334.576053092 -334.581374786 -334.581374786 Force two-norm initial, final = 1.08602 1.4558e-11 Force max component initial, final = 1.00589 6.31397e-12 Final line search alpha, max atom move = 1 6.31397e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.415 | 22.415 | 22.415 | 0.0 | 90.00 Neigh | 1.0155 | 1.0155 | 1.0155 | 0.0 | 4.08 Comm | 0.49514 | 0.49514 | 0.49514 | 0.0 | 1.99 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0020902 | 0.0020902 | 0.0020902 | 0.0 | 0.01 Other | | 0.978 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46033 ave 46033 max 46033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46033 Ave neighs/atom = 396.836 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160310 -334.69956 -334.69956 -147.1324 126.98555 189.54085 -757.9236 -334.69956 0 160400 -334.70393 -334.70393 10.509912 8.3560076 1.0718661 22.101863 -334.70393 0 160500 -334.704 -334.704 2.753762 5.8682528 3.9197676 -1.5267344 -334.704 0 160600 -334.704 -334.704 -0.054521925 0.67778789 -0.46961416 -0.3717395 -334.704 0 160700 -334.704 -334.704 0.52549672 0.14084666 0.82307656 0.61256696 -334.704 0 160800 -334.704 -334.704 -0.0011815955 0.051001374 0.26210468 -0.31665084 -334.704 0 160900 -334.704 -334.704 0.021734815 0.036978787 0.0051705178 0.02305514 -334.704 0 161000 -334.704 -334.704 0.0019025558 -0.012916705 0.023472138 -0.0048477655 -334.704 0 161091 -334.704 -334.704 -5.3453977e-06 0.00013887166 -5.6400931e-05 -9.850692e-05 -334.704 0 Loop time of 22.7912 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.699563294 -334.704003331 -334.704003331 Force two-norm initial, final = 0.981459 9.25608e-07 Force max component initial, final = 0.905166 1.80913e-07 Final line search alpha, max atom move = 1 1.80913e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.114 | 20.114 | 20.114 | 0.0 | 88.26 Neigh | 1.0262 | 1.0262 | 1.0262 | 0.0 | 4.50 Comm | 0.34201 | 0.34201 | 0.34201 | 0.0 | 1.50 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.02214 | 0.02214 | 0.02214 | 0.0 | 0.10 Other | | 1.286 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46046 ave 46046 max 46046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46046 Ave neighs/atom = 396.948 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 : 161091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161091 -334.80448 -334.80448 -127.33271 34.984672 219.86368 -636.8465 -334.80448 0 161100 -334.80667 -334.80667 -149.14644 -202.7898 -69.881976 -174.76754 -334.80667 0 161200 -334.80767 -334.80767 -4.5902563 -5.6075445 -7.0564964 -1.1067281 -334.80767 0 161300 -334.80769 -334.80769 1.1759525 0.58585195 0.53141716 2.4105884 -334.80769 0 161400 -334.80769 -334.80769 -0.84869988 -0.92090697 -0.73673629 -0.88845639 -334.80769 0 161500 -334.80769 -334.80769 -0.13753272 -0.19783471 -0.18413766 -0.030625789 -334.80769 0 161569 -334.80769 -334.80769 -0.00016333086 -0.0027955772 0.006005208 -0.0036996234 -334.80769 0 Loop time of 14.1123 on 1 procs for 478 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 = -334.804478238 -334.807687568 -334.807687568 Force two-norm initial, final = 0.835968 1.35597e-05 Force max component initial, final = 0.760395 7.16781e-06 Final line search alpha, max atom move = 1 7.16781e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.407 | 12.407 | 12.407 | 0.0 | 87.92 Neigh | 0.76295 | 0.76295 | 0.76295 | 0.0 | 5.41 Comm | 0.33524 | 0.33524 | 0.33524 | 0.0 | 2.38 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.01 Other | | 0.6056 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46079 ave 46079 max 46079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46079 Ave neighs/atom = 397.233 Neighbor list builds = 73 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161569 -334.88449 -334.88449 -100.62291 -67.128235 246.72692 -481.46741 -334.88449 0 161600 -334.88611 -334.88611 -19.201183 20.781828 -29.272339 -49.113038 -334.88611 0 161700 -334.88636 -334.88636 0.58782947 20.783257 -7.9395196 -11.080249 -334.88636 0 161800 -334.88639 -334.88639 -0.92153663 -0.89869628 -0.23411436 -1.6317992 -334.88639 0 161900 -334.88639 -334.88639 -0.68424197 -0.75810234 -1.5144422 0.21981866 -334.88639 0 162000 -334.88639 -334.88639 -0.16962299 0.10841106 -0.28028877 -0.33699125 -334.88639 0 162100 -334.88639 -334.88639 -0.00036019546 -0.00033661146 -0.00017354802 -0.0005704269 -334.88639 0 162200 -334.88639 -334.88639 -0.00021375043 -0.00040024656 -7.1886031e-05 -0.00016911869 -334.88639 0 162300 -334.88639 -334.88639 4.3026408e-07 -5.7115973e-06 6.9160371e-06 8.6352496e-08 -334.88639 0 162400 -334.88639 -334.88639 -2.1460532e-08 -1.0651907e-08 -5.3633828e-08 -9.5861942e-11 -334.88639 0 162414 -334.88639 -334.88639 -1.1385387e-09 6.5882609e-10 -1.7451212e-09 -2.3293208e-09 -334.88639 0 Loop time of 24.7265 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.884493965 -334.886386723 -334.886386723 Force two-norm initial, final = 0.672811 8.9959e-12 Force max component initial, final = 0.574764 2.78117e-12 Final line search alpha, max atom move = 1 2.78117e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.38 | 22.38 | 22.38 | 0.0 | 90.51 Neigh | 0.83833 | 0.83833 | 0.83833 | 0.0 | 3.39 Comm | 0.43039 | 0.43039 | 0.43039 | 0.0 | 1.74 Output | 0.020804 | 0.020804 | 0.020804 | 0.0 | 0.08 Modify | 0.0018196 | 0.0018196 | 0.0018196 | 0.0 | 0.01 Other | | 1.055 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 Neighbor list builds = 113 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 : 162414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162414 -334.93574 -334.93574 -64.770373 -172.50179 282.57725 -304.38658 -334.93574 0 162500 -334.93656 -334.93656 -1.3185152 -18.57434 2.5061272 12.112667 -334.93656 0 162600 -334.93657 -334.93657 0.27051954 0.031132628 1.1098739 -0.32944794 -334.93657 0 162700 -334.93657 -334.93657 -0.44917866 -0.40417161 0.47928689 -1.4226513 -334.93657 0 162800 -334.93657 -334.93657 0.0035873633 -0.0047100897 -0.023417277 0.038889456 -334.93657 0 162881 -334.93657 -334.93657 -0.0011477614 0.0038432218 -0.0031209653 -0.0041655407 -334.93657 0 Loop time of 13.532 on 1 procs for 467 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 = -334.935742543 -334.936573197 -334.936573197 Force two-norm initial, final = 0.547929 7.76028e-06 Force max component initial, final = 0.363318 4.97255e-06 Final line search alpha, max atom move = 1 4.97255e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.146 | 12.146 | 12.146 | 0.0 | 89.76 Neigh | 0.42067 | 0.42067 | 0.42067 | 0.0 | 3.11 Comm | 0.30331 | 0.30331 | 0.30331 | 0.0 | 2.24 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.01 Other | | 0.6604 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 162881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162881 -334.95757 -334.95757 -21.284202 -256.84688 315.7535 -122.75924 -334.95757 0 162900 -334.95779 -334.95779 3.0803633 25.338357 7.761313 -23.85858 -334.95779 0 163000 -334.95781 -334.95781 -0.11359869 0.46781193 0.16438892 -0.9729969 -334.95781 0 163100 -334.95781 -334.95781 0.89823195 -0.03071095 1.2075024 1.5179044 -334.95781 0 163200 -334.95781 -334.95781 -0.52631351 -0.84258138 -0.079114823 -0.65724434 -334.95781 0 163300 -334.95781 -334.95781 0.003848859 0.060748265 -0.0107804 -0.038421288 -334.95781 0 163400 -334.95781 -334.95781 -0.0044119422 -0.0060894638 -0.0065640581 -0.00058230461 -334.95781 0 163465 -334.95781 -334.95781 0.0011373002 -0.00025887849 -0.00084029556 0.0045110746 -334.95781 0 Loop time of 16.7169 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.957565008 -334.957806474 -334.957806474 Force two-norm initial, final = 0.509689 5.50062e-06 Force max component initial, final = 0.37685 5.38422e-06 Final line search alpha, max atom move = 1 5.38422e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.19 | 15.19 | 15.19 | 0.0 | 90.87 Neigh | 0.24515 | 0.24515 | 0.24515 | 0.0 | 1.47 Comm | 0.40503 | 0.40503 | 0.40503 | 0.0 | 2.42 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.01 Other | | 0.875 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46084 ave 46084 max 46084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46084 Ave neighs/atom = 397.276 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 : 163465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163465 -334.95264 -334.95264 5.8142127 -340.42418 324.84093 33.025894 -334.95264 0 163500 -334.95279 -334.95279 1.6993942 0.29922216 1.236185 3.5627755 -334.95279 0 163600 -334.95279 -334.95279 0.020815978 0.26976666 0.80551123 -1.01283 -334.95279 0 163700 -334.95279 -334.95279 -0.38125581 -0.52561008 -0.53351024 -0.084647111 -334.95279 0 163800 -334.95279 -334.95279 -0.14179083 -0.17260485 -0.052689452 -0.20007819 -334.95279 0 163900 -334.95279 -334.95279 -0.0021859575 -0.0030099116 -0.0016586647 -0.0018892963 -334.95279 0 164000 -334.95279 -334.95279 -3.4602605e-06 1.1348582e-05 2.6144168e-05 -4.7873532e-05 -334.95279 0 164056 -334.95279 -334.95279 -1.3340993e-05 -0.00010591159 -7.6725683e-05 0.00014261429 -334.95279 0 Loop time of 16.7088 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 = -334.952638337 -334.952792365 -334.952792365 Force two-norm initial, final = 0.563271 2.33633e-07 Force max component initial, final = 0.406282 1.70202e-07 Final line search alpha, max atom move = 1 1.70202e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.34 | 15.34 | 15.34 | 0.0 | 91.81 Neigh | 0.13694 | 0.13694 | 0.13694 | 0.0 | 0.82 Comm | 0.41505 | 0.41505 | 0.41505 | 0.0 | 2.48 Output | 0.020538 | 0.020538 | 0.020538 | 0.0 | 0.12 Modify | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.01 Other | | 0.7947 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46068 ave 46068 max 46068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46068 Ave neighs/atom = 397.138 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164056 -334.91888 -334.91888 38.678117 -9.7969178 -78.256804 204.08807 -334.91888 0 164100 -334.9192 -334.9192 9.4548449 1.6043187 11.865636 14.89458 -334.9192 0 164200 -334.91922 -334.91922 2.9142377 4.6042132 3.0212442 1.1172559 -334.91922 0 164300 -334.91922 -334.91922 0.18472879 0.45081794 0.06439933 0.038969115 -334.91922 0 164400 -334.91922 -334.91922 0.042830519 -0.022946514 0.26823782 -0.11679975 -334.91922 0 164499 -334.91922 -334.91922 -0.0022908265 -0.0022887121 -0.0022686183 -0.002315149 -334.91922 0 Loop time of 12.774 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.918884836 -334.919224439 -334.919224439 Force two-norm initial, final = 0.271374 4.75502e-06 Force max component initial, final = 0.243573 2.76283e-06 Final line search alpha, max atom move = 1 2.76283e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.484 | 11.484 | 11.484 | 0.0 | 89.90 Neigh | 0.41569 | 0.41569 | 0.41569 | 0.0 | 3.25 Comm | 0.21519 | 0.21519 | 0.21519 | 0.0 | 1.68 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.01 Other | | 0.6578 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46039 ave 46039 max 46039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46039 Ave neighs/atom = 396.888 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 : 164499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164499 -334.88626 -334.88626 40.063927 -384.56099 300.7044 204.04837 -334.88626 0 164500 -334.88642 -334.88642 -49.235428 -36.217438 -10.589792 -100.89905 -334.88642 0 164600 -334.88673 -334.88673 3.4472095 2.8330989 2.5835015 4.9250281 -334.88673 0 164700 -334.88674 -334.88674 -0.57824292 1.0695455 -1.1561138 -1.6481605 -334.88674 0 164800 -334.88674 -334.88674 0.035105778 0.037868514 0.71000047 -0.64255165 -334.88674 0 164900 -334.88674 -334.88674 -0.035463715 -0.025628766 -0.022942619 -0.057819759 -334.88674 0 164994 -334.88674 -334.88674 0.0015531151 -0.0053304214 0.025965263 -0.015975496 -334.88674 0 Loop time of 14.6456 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 = -334.886263845 -334.88673888 -334.88673888 Force two-norm initial, final = 0.635814 3.88531e-05 Force max component initial, final = 0.458985 3.09827e-05 Final line search alpha, max atom move = 1 3.09827e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.758 | 12.758 | 12.758 | 0.0 | 87.11 Neigh | 0.73561 | 0.73561 | 0.73561 | 0.0 | 5.02 Comm | 0.26823 | 0.26823 | 0.26823 | 0.0 | 1.83 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.01 Other | | 0.8826 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45821 ave 45821 max 45821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45821 Ave neighs/atom = 395.009 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 : 164994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164994 -334.84033 -334.84033 57.333244 -399.05433 284.57977 286.4743 -334.84033 0 165000 -334.84088 -334.84088 15.700149 27.734578 1.5811936 17.784675 -334.84088 0 165100 -334.8411 -334.8411 -3.5644178 -1.784807 2.139633 -11.048079 -334.8411 0 165200 -334.84111 -334.84111 -0.10481468 -0.055061619 -0.24095067 -0.018431762 -334.84111 0 165300 -334.84111 -334.84111 -0.7588253 -1.4403264 -0.54733598 -0.28881349 -334.84111 0 165400 -334.84111 -334.84111 -0.0043504766 -0.021948787 0.014626604 -0.0057292469 -334.84111 0 165500 -334.84111 -334.84111 -0.0025271722 -0.0029600807 -0.0011506248 -0.0034708111 -334.84111 0 165600 -334.84111 -334.84111 -1.5636429e-05 0.00012619862 -2.7404915e-05 -0.00014570299 -334.84111 0 165700 -334.84111 -334.84111 9.927702e-07 2.1892041e-06 1.4584939e-06 -6.693874e-07 -334.84111 0 Loop time of 20.1777 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 = -334.840334607 -334.841105779 -334.841105779 Force two-norm initial, final = 0.68531 3.24873e-09 Force max component initial, final = 0.476309 2.61422e-09 Final line search alpha, max atom move = 1 2.61422e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.161 | 18.161 | 18.161 | 0.0 | 90.01 Neigh | 0.52434 | 0.52434 | 0.52434 | 0.0 | 2.60 Comm | 0.392 | 0.392 | 0.392 | 0.0 | 1.94 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 0.01 Other | | 1.098 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45810 ave 45810 max 45810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45810 Ave neighs/atom = 394.914 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 : 165700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165700 -334.78855 -334.78855 72.450311 -368.40478 257.39276 328.36296 -334.78855 0 165800 -334.78947 -334.78947 1.1925121 1.1916494 0.30378561 2.0821013 -334.78947 0 165900 -334.78947 -334.78947 0.57984565 0.15761319 0.75072652 0.83119725 -334.78947 0 166000 -334.78947 -334.78947 0.1479483 0.24953437 0.12211786 0.07219266 -334.78947 0 166100 -334.78947 -334.78947 0.034360194 0.046169339 0.049362247 0.0075489948 -334.78947 0 166200 -334.78947 -334.78947 3.051209e-06 3.410301e-05 3.0729718e-05 -5.5679101e-05 -334.78947 0 166300 -334.78947 -334.78947 -2.3241916e-07 -1.0977556e-07 2.8425225e-09 -5.9032445e-07 -334.78947 0 166400 -334.78947 -334.78947 2.232744e-10 -1.5016106e-09 4.3637315e-09 -2.1922977e-09 -334.78947 0 166438 -334.78947 -334.78947 -3.1353706e-10 -1.6236157e-09 -5.8419069e-10 1.2671952e-09 -334.78947 0 Loop time of 20.9143 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.78855078 -334.789470289 -334.789470289 Force two-norm initial, final = 0.674423 6.14494e-12 Force max component initial, final = 0.43976 1.93895e-12 Final line search alpha, max atom move = 1 1.93895e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.097 | 19.097 | 19.097 | 0.0 | 91.31 Neigh | 0.32421 | 0.32421 | 0.32421 | 0.0 | 1.55 Comm | 0.41744 | 0.41744 | 0.41744 | 0.0 | 2.00 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.021958 | 0.021958 | 0.021958 | 0.0 | 0.10 Other | | 1.053 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45799 ave 45799 max 45799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45799 Ave neighs/atom = 394.819 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 : 166438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166438 -334.73745 -334.73745 72.270847 -330.81238 220.7201 326.90482 -334.73745 0 166500 -334.7383 -334.7383 -0.25480141 6.1585859 -10.026381 3.1033909 -334.7383 0 166600 -334.73832 -334.73832 0.3915538 1.4959861 -1.6618305 1.3405057 -334.73832 0 166700 -334.73832 -334.73832 0.063348092 0.89812985 -0.71789893 0.0098133634 -334.73832 0 166800 -334.73832 -334.73832 0.013136618 0.19231967 -0.11697053 -0.035939286 -334.73832 0 166900 -334.73832 -334.73832 0.00059986673 0.00041795433 0.0010001196 0.00038152629 -334.73832 0 167000 -334.73832 -334.73832 9.5469961e-07 4.5214723e-06 -2.2288991e-06 5.7152555e-07 -334.73832 0 167100 -334.73832 -334.73832 5.7421392e-09 -5.7674499e-08 9.0642269e-08 -1.5741352e-08 -334.73832 0 167200 -334.73832 -334.73832 -1.1652464e-09 1.0124476e-09 -2.0587381e-09 -2.4494488e-09 -334.73832 0 Loop time of 21.9639 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 = -334.737449008 -334.738319824 -334.738319824 Force two-norm initial, final = 0.625168 7.78336e-12 Force max component initial, final = 0.394926 2.92388e-12 Final line search alpha, max atom move = 1 2.92388e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.734 | 19.734 | 19.734 | 0.0 | 89.85 Neigh | 0.63135 | 0.63135 | 0.63135 | 0.0 | 2.87 Comm | 0.39391 | 0.39391 | 0.39391 | 0.0 | 1.79 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.021936 | 0.021936 | 0.021936 | 0.0 | 0.10 Other | | 1.182 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45579 ave 45579 max 45579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45579 Ave neighs/atom = 392.922 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 : 167200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167200 -334.6923 -334.6923 41.113419 -310.36318 169.92056 263.78287 -334.6923 0 167300 -334.69294 -334.69294 0.8129269 -0.14572771 1.5243712 1.0601373 -334.69294 0 167400 -334.69294 -334.69294 -0.15406984 -0.14857862 0.19550558 -0.50913649 -334.69294 0 167500 -334.69294 -334.69294 0.01967148 0.020906388 0.036916873 0.0011911791 -334.69294 0 167600 -334.69294 -334.69294 0.0027395666 -0.033470677 0.032017129 0.0096722471 -334.69294 0 167700 -334.69294 -334.69294 3.7254184e-05 -3.4832606e-05 5.9948433e-05 8.6646725e-05 -334.69294 0 167766 -334.69294 -334.69294 5.8416856e-08 1.6255027e-07 -4.8106316e-08 6.0806611e-08 -334.69294 0 Loop time of 16.3024 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 = -334.692298593 -334.692942441 -334.692942441 Force two-norm initial, final = 0.536335 7.67222e-10 Force max component initial, final = 0.370551 1.94136e-10 Final line search alpha, max atom move = 1 1.94136e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.745 | 14.745 | 14.745 | 0.0 | 90.45 Neigh | 0.4012 | 0.4012 | 0.4012 | 0.0 | 2.46 Comm | 0.33122 | 0.33122 | 0.33122 | 0.0 | 2.03 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.01 Other | | 0.823 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45602 ave 45602 max 45602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45602 Ave neighs/atom = 393.121 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 : 167766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167766 -334.65702 -334.65702 35.629767 -230.35741 125.45379 211.79292 -334.65702 0 167800 -334.65738 -334.65738 -7.3143354 -9.6837748 -5.2356246 -7.0236067 -334.65738 0 167900 -334.65741 -334.65741 -0.12624988 0.92399471 -1.7002472 0.39750291 -334.65741 0 168000 -334.65741 -334.65741 -0.61039998 0.067153917 -1.9851249 0.086771038 -334.65741 0 168100 -334.65741 -334.65741 -0.11902232 0.15931102 -0.71725983 0.20088184 -334.65741 0 168200 -334.65741 -334.65741 0.042272234 0.19933154 0.015593577 -0.088108416 -334.65741 0 168260 -334.65741 -334.65741 -0.00070954273 0.058837339 -0.0014379508 -0.059528016 -334.65741 0 Loop time of 14.0961 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 = -334.657017471 -334.657406007 -334.657406007 Force two-norm initial, final = 0.410129 0.000101559 Force max component initial, final = 0.275049 7.10717e-05 Final line search alpha, max atom move = 1 7.10717e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.925 | 12.925 | 12.925 | 0.0 | 91.69 Neigh | 0.27365 | 0.27365 | 0.27365 | 0.0 | 1.94 Comm | 0.24244 | 0.24244 | 0.24244 | 0.0 | 1.72 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.01 Other | | 0.6538 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45610 ave 45610 max 45610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45610 Ave neighs/atom = 393.19 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 : 168260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168260 -334.63444 -334.63444 19.442054 -155.43186 80.771032 132.987 -334.63444 0 168300 -334.63459 -334.63459 1.8454019 1.1415692 2.3218619 2.0727747 -334.63459 0 168400 -334.63459 -334.63459 -0.11694572 0.30813024 0.13053878 -0.78950618 -334.63459 0 168500 -334.6346 -334.6346 0.32772504 0.031244516 0.25564698 0.69628363 -334.6346 0 168600 -334.6346 -334.6346 0.15015208 0.091214279 -0.0065392745 0.36578125 -334.6346 0 168700 -334.6346 -334.6346 0.26976292 0.24876 0.26807295 0.2924558 -334.6346 0 168785 -334.6346 -334.6346 -0.0023682732 -0.0038912725 -0.0034852518 0.00027170458 -334.6346 0 Loop time of 14.8938 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 = -334.634435621 -334.634595416 -334.634595416 Force two-norm initial, final = 0.267368 1.33969e-05 Force max component initial, final = 0.185597 4.6472e-06 Final line search alpha, max atom move = 1 4.6472e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.818 | 13.818 | 13.818 | 0.0 | 92.78 Neigh | 0.11263 | 0.11263 | 0.11263 | 0.0 | 0.76 Comm | 0.27243 | 0.27243 | 0.27243 | 0.0 | 1.83 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.01 Other | | 0.689 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45618 ave 45618 max 45618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45618 Ave neighs/atom = 393.259 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168785 -334.62619 -334.62619 -2.3772387 -61.418973 29.238926 25.048331 -334.62619 0 168800 -334.62621 -334.62621 1.3212735 4.8039735 -0.57076011 -0.26939278 -334.62621 0 168900 -334.62621 -334.62621 -0.040836202 -0.12249083 -0.12476966 0.12475188 -334.62621 0 169000 -334.62621 -334.62621 0.026974913 0.035252005 0.020560079 0.025112656 -334.62621 0 169100 -334.62621 -334.62621 -0.0071214783 0.0018125982 -0.034809761 0.011632728 -334.62621 0 169200 -334.62621 -334.62621 -0.00020994226 -0.00015054877 -0.00021533956 -0.00026393845 -334.62621 0 169222 -334.62621 -334.62621 3.5496522e-06 0.00048656511 -0.00029730562 -0.00017861053 -334.62621 0 Loop time of 12.4495 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 = -334.626189128 -334.626209114 -334.626209114 Force two-norm initial, final = 0.0887067 7.17075e-07 Force max component initial, final = 0.073341 5.8104e-07 Final line search alpha, max atom move = 1 5.8104e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.54 | 11.54 | 11.54 | 0.0 | 92.69 Neigh | 0.13662 | 0.13662 | 0.13662 | 0.0 | 1.10 Comm | 0.269 | 0.269 | 0.269 | 0.0 | 2.16 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.01 Other | | 0.5028 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45628 ave 45628 max 45628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45628 Ave neighs/atom = 393.345 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169222 -334.63293 -334.63293 -13.1335 29.736187 -30.383183 -38.753503 -334.63293 0 169300 -334.63295 -334.63295 -0.57313037 -2.5434103 1.0325833 -0.20856415 -334.63295 0 169400 -334.63295 -334.63295 -0.30063194 -0.49060556 -1.0868512 0.67556094 -334.63295 0 169500 -334.63295 -334.63295 -0.086464311 0.09214011 -0.24616381 -0.10536923 -334.63295 0 169600 -334.63295 -334.63295 -0.026285944 -0.024000356 -0.037272655 -0.017584822 -334.63295 0 169700 -334.63295 -334.63295 -0.0069052143 -0.0046944426 -0.0066421108 -0.0093790894 -334.63295 0 169800 -334.63295 -334.63295 -5.6583058e-05 -0.00011169755 -6.6463283e-05 8.4116564e-06 -334.63295 0 169893 -334.63295 -334.63295 1.2182675e-05 1.5574479e-05 1.505801e-05 5.9155353e-06 -334.63295 0 Loop time of 19.2943 on 1 procs for 671 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.632933543 -334.632952015 -334.632952015 Force two-norm initial, final = 0.0709862 2.71244e-08 Force max component initial, final = 0.0462759 1.85968e-08 Final line search alpha, max atom move = 1 1.85968e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.148 | 18.148 | 18.148 | 0.0 | 94.06 Neigh | 0.051587 | 0.051587 | 0.051587 | 0.0 | 0.27 Comm | 0.2637 | 0.2637 | 0.2637 | 0.0 | 1.37 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.021768 | 0.021768 | 0.021768 | 0.0 | 0.11 Other | | 0.8089 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45664 ave 45664 max 45664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45664 Ave neighs/atom = 393.655 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 : 169893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169893 -334.65411 -334.65411 -31.474904 122.05373 -78.308554 -138.16989 -334.65411 0 169900 -334.65421 -334.65421 7.4711998 7.2727988 11.465794 3.6750069 -334.65421 0 170000 -334.65426 -334.65426 1.7300933 2.8992791 -2.5141896 4.8051903 -334.65426 0 170100 -334.65426 -334.65426 -0.054916668 0.29080671 0.0049403745 -0.46049709 -334.65426 0 170200 -334.65426 -334.65426 -0.068395356 -0.30808965 -0.29482826 0.39773184 -334.65426 0 170300 -334.65426 -334.65426 -0.012213351 -0.032996823 0.0027769618 -0.0064201907 -334.65426 0 170400 -334.65426 -334.65426 0.00014441461 0.00014478221 0.0001603896 0.00012807202 -334.65426 0 170500 -334.65426 -334.65426 -1.1095866e-06 -1.3337809e-06 -1.7342885e-06 -2.6069034e-07 -334.65426 0 170600 -334.65426 -334.65426 -3.2420676e-09 8.075363e-09 -1.3466992e-07 1.1686835e-07 -334.65426 0 170639 -334.65426 -334.65426 -3.7239678e-10 -2.6142674e-09 -4.2460922e-09 5.7431693e-09 -334.65426 0 Loop time of 22.6069 on 1 procs for 746 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 = -334.654111042 -334.65426103 -334.65426103 Force two-norm initial, final = 0.243934 1.27778e-11 Force max component initial, final = 0.164987 6.85808e-12 Final line search alpha, max atom move = 1 6.85808e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.62 | 20.62 | 20.62 | 0.0 | 91.21 Neigh | 0.39301 | 0.39301 | 0.39301 | 0.0 | 1.74 Comm | 0.55318 | 0.55318 | 0.55318 | 0.0 | 2.45 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0017326 | 0.0017326 | 0.0017326 | 0.0 | 0.01 Other | | 1.039 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45696 ave 45696 max 45696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45696 Ave neighs/atom = 393.931 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170639 -334.68806 -334.68806 -30.109114 216.33887 -121.60855 -185.05766 -334.68806 0 170700 -334.68841 -334.68841 -3.4215056 -17.235546 7.8762911 -0.90526141 -334.68841 0 170800 -334.68842 -334.68842 0.10449128 -0.19867415 -0.26671934 0.77886734 -334.68842 0 170900 -334.68842 -334.68842 -0.24717113 -0.1806289 -0.40479916 -0.15608533 -334.68842 0 171000 -334.68842 -334.68842 -0.020137632 -0.17057357 0.096668675 0.013492001 -334.68842 0 171100 -334.68842 -334.68842 0.0031834994 0.0048958053 -0.00073877708 0.0053934699 -334.68842 0 171123 -334.68842 -334.68842 -0.001329795 -0.0028171812 -0.0032670826 0.0020948787 -334.68842 0 Loop time of 14.9375 on 1 procs for 484 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 = -334.688064039 -334.688418387 -334.688418387 Force two-norm initial, final = 0.377094 6.12594e-06 Force max component initial, final = 0.258315 3.90122e-06 Final line search alpha, max atom move = 1 3.90122e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.354 | 13.354 | 13.354 | 0.0 | 89.40 Neigh | 0.43883 | 0.43883 | 0.43883 | 0.0 | 2.94 Comm | 0.26354 | 0.26354 | 0.26354 | 0.0 | 1.76 Output | 0.02061 | 0.02061 | 0.02061 | 0.0 | 0.14 Modify | 0.021504 | 0.021504 | 0.021504 | 0.0 | 0.14 Other | | 0.8391 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45716 ave 45716 max 45716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45716 Ave neighs/atom = 394.103 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 : 171123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171123 -334.73207 -334.73207 -47.452356 287.41819 -165.93277 -263.84249 -334.73207 0 171200 -334.73268 -334.73268 -1.9477738 -0.09220511 8.7974901 -14.548606 -334.73268 0 171300 -334.73268 -334.73268 0.90583966 -0.11923698 2.2887941 0.5479619 -334.73268 0 171400 -334.73268 -334.73268 0.071721261 0.04063865 0.31126914 -0.136744 -334.73268 0 171500 -334.73268 -334.73268 0.11098906 0.28160022 0.048767262 0.0025997075 -334.73268 0 171600 -334.73268 -334.73268 0.062327443 0.071129324 0.077758225 0.03809478 -334.73268 0 171700 -334.73268 -334.73268 0.034469591 0.026791649 0.11797185 -0.041354726 -334.73268 0 171800 -334.73268 -334.73268 0.0065966096 0.0078892365 -0.017209441 0.029110033 -334.73268 0 171900 -334.73268 -334.73268 1.8722343e-05 0.00043153122 0.00059945045 -0.00097481464 -334.73268 0 171997 -334.73268 -334.73268 -4.0596741e-08 -3.1701051e-07 2.4573456e-07 -5.0514271e-08 -334.73268 0 Loop time of 26.2302 on 1 procs for 874 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 = -334.732067399 -334.732683894 -334.732683894 Force two-norm initial, final = 0.515276 9.5079e-10 Force max component initial, final = 0.343168 3.78379e-10 Final line search alpha, max atom move = 1 3.78379e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.001 | 24.001 | 24.001 | 0.0 | 91.50 Neigh | 0.43658 | 0.43658 | 0.43658 | 0.0 | 1.66 Comm | 0.49147 | 0.49147 | 0.49147 | 0.0 | 1.87 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.022326 | 0.022326 | 0.022326 | 0.0 | 0.09 Other | | 1.279 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45695 ave 45695 max 45695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45695 Ave neighs/atom = 393.922 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 : 171997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171997 -334.78229 -334.78229 -59.81484 333.36433 -209.98921 -302.81965 -334.78229 0 172000 -334.78246 -334.78246 30.592872 -11.490553 186.15235 -82.883182 -334.78246 0 172100 -334.78308 -334.78308 8.7492986 17.436155 6.0495007 2.7622403 -334.78308 0 172200 -334.7831 -334.7831 -0.079439277 -0.13691729 0.52228371 -0.62368425 -334.7831 0 172300 -334.7831 -334.7831 0.90024203 -0.19348948 1.4416849 1.4525307 -334.7831 0 172400 -334.7831 -334.7831 -0.00071034432 0.0098686034 -0.00033222012 -0.011667416 -334.7831 0 172500 -334.7831 -334.7831 -3.2251075e-06 -8.5993112e-06 2.4046741e-06 -3.4806856e-06 -334.7831 0 172600 -334.7831 -334.7831 -5.0431827e-08 9.8502252e-08 1.2761104e-07 -3.7740877e-07 -334.7831 0 172700 -334.7831 -334.7831 -2.2813313e-08 -6.8412474e-08 -8.4855609e-08 8.4828143e-08 -334.7831 0 172756 -334.7831 -334.7831 1.5029458e-09 1.685567e-09 -3.6818271e-10 3.1914531e-09 -334.7831 0 Loop time of 23.3308 on 1 procs for 759 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 = -334.782285657 -334.78310116 -334.78310116 Force two-norm initial, final = 0.603329 5.14115e-12 Force max component initial, final = 0.397998 3.81062e-12 Final line search alpha, max atom move = 1 3.81062e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.102 | 21.102 | 21.102 | 0.0 | 90.45 Neigh | 0.87757 | 0.87757 | 0.87757 | 0.0 | 3.76 Comm | 0.31894 | 0.31894 | 0.31894 | 0.0 | 1.37 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.022194 | 0.022194 | 0.022194 | 0.0 | 0.10 Other | | 1.01 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45979 ave 45979 max 45979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45979 Ave neighs/atom = 396.371 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172756 -334.83355 -334.83355 -60.499402 370.78911 -245.48006 -306.80726 -334.83355 0 172800 -334.83439 -334.83439 11.715047 -2.1453582 -10.062957 47.353457 -334.83439 0 172900 -334.83442 -334.83442 -0.40413949 -1.0669365 -0.52458735 0.37910534 -334.83442 0 173000 -334.83442 -334.83442 0.20784555 -0.14528662 0.90261564 -0.13379238 -334.83442 0 173100 -334.83442 -334.83442 0.15473077 0.11081624 -0.075491366 0.42886745 -334.83442 0 173200 -334.83442 -334.83442 0.031931505 0.045630552 0.023177227 0.026986735 -334.83442 0 173300 -334.83442 -334.83442 -0.014997885 -0.012747879 -0.017395572 -0.014850204 -334.83442 0 173345 -334.83442 -334.83442 0.0045664458 0.0057653047 0.0066827652 0.0012512676 -334.83442 0 Loop time of 18.0058 on 1 procs for 589 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 = -334.833548542 -334.834424118 -334.834424118 Force two-norm initial, final = 0.654546 1.39245e-05 Force max component initial, final = 0.44264 7.97892e-06 Final line search alpha, max atom move = 1 7.97892e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.296 | 16.296 | 16.296 | 0.0 | 90.51 Neigh | 0.32354 | 0.32354 | 0.32354 | 0.0 | 1.80 Comm | 0.5737 | 0.5737 | 0.5737 | 0.0 | 3.19 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.021754 | 0.021754 | 0.021754 | 0.0 | 0.12 Other | | 0.7901 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45987 ave 45987 max 45987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45987 Ave neighs/atom = 396.44 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 : 173345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173345 -334.87978 -334.87978 -52.385106 394.81054 -273.19245 -278.77341 -334.87978 0 173400 -334.88049 -334.88049 12.742415 21.717787 -0.94167515 17.451132 -334.88049 0 173500 -334.88054 -334.88054 -1.8029732 -2.9904589 -1.9753382 -0.44312248 -334.88054 0 173600 -334.88054 -334.88054 -1.6149011 -0.53856659 -3.7467902 -0.55934652 -334.88054 0 173700 -334.88054 -334.88054 1.3743652 2.4705991 0.39185073 1.2606457 -334.88054 0 173800 -334.88054 -334.88054 -0.036982174 -0.051720886 -0.055437794 -0.0037878419 -334.88054 0 173900 -334.88054 -334.88054 0.00045450019 -0.0041919159 -0.0041484879 0.0097039043 -334.88054 0 174000 -334.88054 -334.88054 0.00013167962 0.00014797273 0.00018559811 6.146801e-05 -334.88054 0 174040 -334.88054 -334.88054 0.00024265118 0.0003695183 9.7491841e-05 0.00026094341 -334.88054 0 Loop time of 21.3546 on 1 procs for 695 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 = -334.879777555 -334.880538654 -334.880538654 Force two-norm initial, final = 0.670242 5.61045e-07 Force max component initial, final = 0.471273 4.40881e-07 Final line search alpha, max atom move = 1 4.40881e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.954 | 18.954 | 18.954 | 0.0 | 88.76 Neigh | 0.71565 | 0.71565 | 0.71565 | 0.0 | 3.35 Comm | 0.52735 | 0.52735 | 0.52735 | 0.0 | 2.47 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.021928 | 0.021928 | 0.021928 | 0.0 | 0.10 Other | | 1.136 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45995 ave 45995 max 45995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45995 Ave neighs/atom = 396.509 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174040 -334.91377 -334.91377 -40.564496 377.99269 -293.94084 -205.74533 -334.91377 0 174100 -334.91424 -334.91424 1.9576705 13.843292 -8.0738845 0.10360417 -334.91424 0 174200 -334.91425 -334.91425 1.2726133 -1.0072893 1.8936395 2.9314898 -334.91425 0 174300 -334.91425 -334.91425 1.4146888 2.6229456 2.0298661 -0.40874539 -334.91425 0 174400 -334.91425 -334.91425 -0.1078231 -0.22288366 0.001650308 -0.10223596 -334.91425 0 174500 -334.91425 -334.91425 0.01496578 0.061065608 0.0022378024 -0.018406072 -334.91425 0 174600 -334.91425 -334.91425 -0.038431861 -0.026737836 -0.056762963 -0.031794784 -334.91425 0 174700 -334.91425 -334.91425 0.00026589848 0.0014495738 -0.00026218573 -0.00038969267 -334.91425 0 174800 -334.91425 -334.91425 1.947071e-07 -4.6520682e-05 4.2666272e-05 4.4385309e-06 -334.91425 0 174900 -334.91425 -334.91425 -5.8232348e-09 2.7101483e-08 2.6989311e-08 -7.1560499e-08 -334.91425 0 174984 -334.91425 -334.91425 3.5777649e-09 1.2826881e-09 -4.38426e-09 1.3834867e-08 -334.91425 0 Loop time of 28.3585 on 1 procs for 944 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 = -334.913766525 -334.914253048 -334.914253048 Force two-norm initial, final = 0.626483 1.75571e-11 Force max component initial, final = 0.451165 1.65144e-11 Final line search alpha, max atom move = 1 1.65144e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.817 | 25.817 | 25.817 | 0.0 | 91.04 Neigh | 0.41302 | 0.41302 | 0.41302 | 0.0 | 1.46 Comm | 0.60901 | 0.60901 | 0.60901 | 0.0 | 2.15 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0021291 | 0.0021291 | 0.0021291 | 0.0 | 0.01 Other | | 1.517 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46215 ave 46215 max 46215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46215 Ave neighs/atom = 398.405 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 : 174984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174984 -334.9283 -334.9283 -21.808725 338.84186 -307.95535 -96.312681 -334.9283 0 175000 -334.92849 -334.92849 -1.6700167 0.933754 -6.6981814 0.75437724 -334.92849 0 175100 -334.92851 -334.92851 0.25739222 1.0004379 -0.028402116 -0.19985915 -334.92851 0 175200 -334.92851 -334.92851 -0.0056936121 -0.010912452 -0.18387447 0.17770609 -334.92851 0 175300 -334.92851 -334.92851 -0.010989087 -0.02251797 -0.026973783 0.016524491 -334.92851 0 175373 -334.92851 -334.92851 3.9944434e-05 0.013451121 -0.0030806394 -0.010250649 -334.92851 0 Loop time of 11.8211 on 1 procs for 389 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 = -334.928304151 -334.928511068 -334.928511068 Force two-norm initial, final = 0.559534 2.13392e-05 Force max component initial, final = 0.404413 1.60481e-05 Final line search alpha, max atom move = 1 1.60481e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 92.17 Neigh | 0.144 | 0.144 | 0.144 | 0.0 | 1.22 Comm | 0.19154 | 0.19154 | 0.19154 | 0.0 | 1.62 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.021247 | 0.021247 | 0.021247 | 0.0 | 0.18 Other | | 0.5681 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46255 ave 46255 max 46255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46255 Ave neighs/atom = 398.75 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175373 -334.9176 -334.9176 15.430638 280.72011 -292.69073 58.262536 -334.9176 0 175400 -334.91774 -334.91774 2.3262985 2.2924612 4.7931386 -0.10670434 -334.91774 0 175500 -334.91775 -334.91775 0.62115611 0.25479342 3.1435619 -1.534887 -334.91775 0 175600 -334.91775 -334.91775 -1.0208412 -1.7639855 0.4199311 -1.7184692 -334.91775 0 175700 -334.91775 -334.91775 0.18354352 0.24877148 -0.071171638 0.37303073 -334.91775 0 175800 -334.91775 -334.91775 -0.15463047 -0.22362537 -0.0073753416 -0.2328907 -334.91775 0 175900 -334.91775 -334.91775 0.035267958 0.055789869 0.024694659 0.025319347 -334.91775 0 175954 -334.91775 -334.91775 -0.0023100576 0.0046248495 -0.017898299 0.0063432769 -334.91775 0 Loop time of 17.4813 on 1 procs for 581 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 = -334.917599782 -334.917748375 -334.917748375 Force two-norm initial, final = 0.48986 2.38219e-05 Force max component initial, final = 0.34932 2.13679e-05 Final line search alpha, max atom move = 1 2.13679e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.121 | 16.121 | 16.121 | 0.0 | 92.22 Neigh | 0.18755 | 0.18755 | 0.18755 | 0.0 | 1.07 Comm | 0.2895 | 0.2895 | 0.2895 | 0.0 | 1.66 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.01 Other | | 0.8817 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46239 ave 46239 max 46239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46239 Ave neighs/atom = 398.612 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 : 175954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175954 -334.87803 -334.87803 45.041762 185.24552 -283.75847 233.63824 -334.87803 0 176000 -334.87856 -334.87856 -0.016959008 1.227522 0.17740844 -1.4558075 -334.87856 0 176100 -334.87858 -334.87858 0.56586111 -0.24512329 0.96385596 0.97885067 -334.87858 0 176200 -334.87858 -334.87858 -0.63048098 0.50623908 -0.32803259 -2.0696494 -334.87858 0 176300 -334.87858 -334.87858 0.59424378 0.61900377 0.49838319 0.66534438 -334.87858 0 176400 -334.87858 -334.87858 -0.0026472985 0.018203534 -0.046707478 0.020562048 -334.87858 0 176500 -334.87858 -334.87858 -0.0002759423 -0.0024833344 0.0013415669 0.00031394059 -334.87858 0 176600 -334.87858 -334.87858 1.3140485e-07 -9.4790966e-06 -1.8586863e-06 1.1731997e-05 -334.87858 0 176670 -334.87858 -334.87858 3.6289483e-06 -5.6711246e-06 -8.7134205e-06 2.527139e-05 -334.87858 0 Loop time of 21.6676 on 1 procs for 716 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 = -334.878032301 -334.878582118 -334.878582118 Force two-norm initial, final = 0.499251 3.28646e-08 Force max component initial, final = 0.338667 3.01588e-08 Final line search alpha, max atom move = 1 3.01588e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.874 | 19.874 | 19.874 | 0.0 | 91.72 Neigh | 0.37589 | 0.37589 | 0.37589 | 0.0 | 1.73 Comm | 0.24304 | 0.24304 | 0.24304 | 0.0 | 1.12 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.02212 | 0.02212 | 0.02212 | 0.0 | 0.10 Other | | 1.152 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46224 ave 46224 max 46224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46224 Ave neighs/atom = 398.483 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 : 176670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176670 -334.80906 -334.80906 72.818667 75.93135 -259.83103 402.35568 -334.80906 0 176700 -334.81035 -334.81035 -20.41611 -9.6803707 -24.753426 -26.814534 -334.81035 0 176800 -334.81051 -334.81051 -1.4201637 -2.9986485 -0.30422295 -0.95761963 -334.81051 0 176900 -334.81051 -334.81051 1.0607048 -0.4740405 0.29199074 3.3641641 -334.81051 0 177000 -334.81051 -334.81051 -0.086618118 -0.57775259 -0.10188437 0.41978261 -334.81051 0 177100 -334.81051 -334.81051 -9.5403852e-05 0.0092030167 -0.007121462 -0.0023677662 -334.81051 0 177200 -334.81051 -334.81051 -7.2290548e-05 0.00039971306 -0.00052505278 -9.153193e-05 -334.81051 0 177283 -334.81051 -334.81051 1.6495646e-05 1.2651126e-05 2.0007131e-05 1.6828681e-05 -334.81051 0 Loop time of 18.7662 on 1 procs for 613 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 = -334.809064062 -334.810513298 -334.810513298 Force two-norm initial, final = 0.599052 5.75529e-08 Force max component initial, final = 0.480247 2.38879e-08 Final line search alpha, max atom move = 1 2.38879e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.594 | 16.594 | 16.594 | 0.0 | 88.43 Neigh | 0.54824 | 0.54824 | 0.54824 | 0.0 | 2.92 Comm | 0.40631 | 0.40631 | 0.40631 | 0.0 | 2.17 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 0.01 Other | | 1.215 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46206 ave 46206 max 46206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46206 Ave neighs/atom = 398.328 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177283 -334.71358 -334.71358 117.19331 -29.497028 -223.42206 604.49901 -334.71358 0 177300 -334.71586 -334.71586 -6.1444465 -70.785394 -9.5692435 61.921298 -334.71586 0 177400 -334.71633 -334.71633 -3.7273756 -7.4730948 -0.10907928 -3.5999527 -334.71633 0 177500 -334.71635 -334.71635 3.4152145 2.7775235 4.4174827 3.0506373 -334.71635 0 177600 -334.71635 -334.71635 0.13594222 -0.81238032 0.55077192 0.66943508 -334.71635 0 177700 -334.71635 -334.71635 -0.010303273 0.054842794 0.050413698 -0.13616631 -334.71635 0 177800 -334.71635 -334.71635 0.0023732784 0.00073824983 0.0030932785 0.0032883069 -334.71635 0 177816 -334.71635 -334.71635 -0.0008570774 -0.002183812 -0.0014598439 0.0010724237 -334.71635 0 Loop time of 16.6361 on 1 procs for 533 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 = -334.713581569 -334.716350468 -334.716350468 Force two-norm initial, final = 0.799844 5.73826e-06 Force max component initial, final = 0.721602 2.60745e-06 Final line search alpha, max atom move = 1 2.60745e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.645 | 14.645 | 14.645 | 0.0 | 88.03 Neigh | 0.77925 | 0.77925 | 0.77925 | 0.0 | 4.68 Comm | 0.3761 | 0.3761 | 0.3761 | 0.0 | 2.26 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.01 Other | | 0.8345 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46190 ave 46190 max 46190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46190 Ave neighs/atom = 398.19 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 : 177816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177816 -334.59757 -334.59757 144.9326 -128.72617 -187.1978 750.72178 -334.59757 0 177900 -334.60159 -334.60159 -6.8640953 -23.74367 2.2994095 0.85197405 -334.60159 0 178000 -334.60167 -334.60167 0.59787474 -1.2691891 3.7986579 -0.73584461 -334.60167 0 178100 -334.60167 -334.60167 0.079401211 1.0144517 -1.0168298 0.2405818 -334.60167 0 178200 -334.60167 -334.60167 -0.33533484 -0.47161916 -0.013853995 -0.52053137 -334.60167 0 178300 -334.60167 -334.60167 -0.030303964 -0.054642132 -0.057160851 0.02089109 -334.60167 0 178400 -334.60167 -334.60167 -0.002734075 -0.006357661 -0.0012181708 -0.00062639318 -334.60167 0 178433 -334.60167 -334.60167 0.00053725961 -0.00061061914 0.001244599 0.00097779894 -334.60167 0 Loop time of 19.0124 on 1 procs for 617 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 = -334.59756794 -334.601671231 -334.601671231 Force two-norm initial, final = 0.973371 2.03537e-06 Force max component initial, final = 0.896298 1.48638e-06 Final line search alpha, max atom move = 1 1.48638e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.136 | 17.136 | 17.136 | 0.0 | 90.13 Neigh | 0.71969 | 0.71969 | 0.71969 | 0.0 | 3.79 Comm | 0.34016 | 0.34016 | 0.34016 | 0.0 | 1.79 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.01 Other | | 0.8151 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 397.69 Neighbor list builds = 77 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 : 178433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178433 -334.46835 -334.46835 167.69822 -202.41814 -150.09163 855.60442 -334.46835 0 178500 -334.4734 -334.4734 2.9025614 11.662718 6.2143623 -9.1693958 -334.4734 0 178600 -334.47349 -334.47349 0.042225594 -0.17657391 -0.026907167 0.33015786 -334.47349 0 178700 -334.47349 -334.47349 0.013342524 0.041171538 0.0046892667 -0.0058332328 -334.47349 0 178800 -334.47349 -334.47349 -4.4935179e-05 0.0042036835 0.00054158069 -0.0048800697 -334.47349 0 178900 -334.47349 -334.47349 2.6001772e-06 -8.7118302e-06 -4.4162092e-06 2.0928571e-05 -334.47349 0 179000 -334.47349 -334.47349 4.525756e-06 -3.0197042e-06 1.2879228e-05 3.7177445e-06 -334.47349 0 179017 -334.47349 -334.47349 3.5130192e-06 3.8065852e-06 3.5494822e-06 3.1829903e-06 -334.47349 0 Loop time of 18.2115 on 1 procs for 584 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 = -334.468353634 -334.473491419 -334.473491419 Force two-norm initial, final = 1.10644 7.31172e-09 Force max component initial, final = 1.02173 4.54781e-09 Final line search alpha, max atom move = 1 4.54781e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.267 | 16.267 | 16.267 | 0.0 | 89.32 Neigh | 0.821 | 0.821 | 0.821 | 0.0 | 4.51 Comm | 0.25021 | 0.25021 | 0.25021 | 0.0 | 1.37 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0013461 | 0.0013461 | 0.0013461 | 0.0 | 0.01 Other | | 0.8719 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46328 ave 46328 max 46328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46328 Ave neighs/atom = 399.379 Neighbor list builds = 87 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 : 179017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179017 -334.33374 -334.33374 177.0654 -263.81815 -116.47435 911.4887 -334.33374 0 179100 -334.33938 -334.33938 -10.125629 3.5754287 -15.423413 -18.528903 -334.33938 0 179200 -334.33944 -334.33944 2.044657 1.3598484 4.3702202 0.4039024 -334.33944 0 179300 -334.33945 -334.33945 0.72370534 0.19761559 -0.38412515 2.3576256 -334.33945 0 179400 -334.33945 -334.33945 -0.18983704 -0.57099174 -0.15011341 0.15159402 -334.33945 0 179500 -334.33945 -334.33945 0.47109089 0.62380483 0.32407463 0.46539321 -334.33945 0 179600 -334.33945 -334.33945 -0.036842822 -0.1141214 0.19318607 -0.18959313 -334.33945 0 179700 -334.33945 -334.33945 -0.024291986 -0.050037166 -0.021334831 -0.0015039611 -334.33945 0 179800 -334.33945 -334.33945 -1.3399326e-06 0.00062915545 0.00047706135 -0.0011102366 -334.33945 0 179900 -334.33945 -334.33945 3.8689548e-07 -1.3283723e-06 -2.3542716e-06 4.8433304e-06 -334.33945 0 180000 -334.33945 -334.33945 -2.6017221e-08 -2.3084033e-09 -4.1862947e-08 -3.3880314e-08 -334.33945 0 180091 -334.33945 -334.33945 4.2467929e-09 6.5207912e-09 1.9097383e-09 4.309849e-09 -334.33945 0 Loop time of 32.8483 on 1 procs for 1074 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 = -334.333737498 -334.339447817 -334.339447817 Force two-norm initial, final = 1.18481 1.15725e-11 Force max component initial, final = 1.08874 7.79306e-12 Final line search alpha, max atom move = 1 7.79306e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.051 | 30.051 | 30.051 | 0.0 | 91.48 Neigh | 0.8243 | 0.8243 | 0.8243 | 0.0 | 2.51 Comm | 0.56277 | 0.56277 | 0.56277 | 0.0 | 1.71 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.0024719 | 0.0024719 | 0.0024719 | 0.0 | 0.01 Other | | 1.407 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46268 ave 46268 max 46268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46268 Ave neighs/atom = 398.862 Neighbor list builds = 99 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180091 -334.20087 -334.20087 180.29633 -291.6858 -88.889872 921.46467 -334.20087 0 180100 -334.20518 -334.20518 -47.84217 -6.7402039 -198.22703 61.440719 -334.20518 0 180200 -334.20639 -334.20639 -14.059119 -37.691181 4.014171 -8.5003467 -334.20639 0 180300 -334.20647 -334.20647 0.086864767 2.7466392 6.2957839 -8.7818288 -334.20647 0 180400 -334.20648 -334.20648 -0.24339436 0.6946112 -0.98433609 -0.44045821 -334.20648 0 180500 -334.20648 -334.20648 0.23498975 0.17570191 0.1010735 0.42819384 -334.20648 0 180600 -334.20648 -334.20648 0.096236493 0.14189382 0.033566278 0.11324939 -334.20648 0 180700 -334.20648 -334.20648 -0.026737016 -0.028357774 -0.022599907 -0.029253367 -334.20648 0 180800 -334.20648 -334.20648 0.00015551551 0.026666726 0.0082278056 -0.034427985 -334.20648 0 180900 -334.20648 -334.20648 7.4153913e-06 0.00041594033 -0.00039073541 -2.9587425e-06 -334.20648 0 181000 -334.20648 -334.20648 -7.5123828e-07 -1.0076621e-06 -5.9722225e-07 -6.4883046e-07 -334.20648 0 181006 -334.20648 -334.20648 -1.8249816e-09 -2.3040434e-07 2.0697867e-07 1.7950724e-08 -334.20648 0 Loop time of 27.689 on 1 procs for 915 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 = -334.200869762 -334.206476207 -334.206476207 Force two-norm initial, final = 1.20186 4.92833e-10 Force max component initial, final = 1.10097 2.75441e-10 Final line search alpha, max atom move = 1 2.75441e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.447 | 24.447 | 24.447 | 0.0 | 88.29 Neigh | 1.1451 | 1.1451 | 1.1451 | 0.0 | 4.14 Comm | 0.54611 | 0.54611 | 0.54611 | 0.0 | 1.97 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.022469 | 0.022469 | 0.022469 | 0.0 | 0.08 Other | | 1.528 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46224 ave 46224 max 46224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46224 Ave neighs/atom = 398.483 Neighbor list builds = 126 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 : 181006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181006 -334.07534 -334.07534 178.95736 -294.50006 -67.062439 898.43458 -334.07534 0 181100 -334.08043 -334.08043 1.6867535 7.6826168 -6.2189075 3.5965511 -334.08043 0 181200 -334.08044 -334.08044 0.96254947 1.6039903 0.60157436 0.68208378 -334.08044 0 181300 -334.08045 -334.08045 0.13452685 -0.09673336 0.50818134 -0.0078674296 -334.08045 0 181400 -334.08045 -334.08045 0.027969197 -0.070629929 0.11423159 0.040305932 -334.08045 0 181481 -334.08045 -334.08045 -0.00064008648 -0.0012183549 0.0005743436 -0.0012762482 -334.08045 0 Loop time of 14.1396 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 = -334.075342619 -334.080445585 -334.080445585 Force two-norm initial, final = 1.1721 2.49723e-06 Force max component initial, final = 1.07377 1.52504e-06 Final line search alpha, max atom move = 1 1.52504e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.204 | 12.204 | 12.204 | 0.0 | 86.31 Neigh | 0.56824 | 0.56824 | 0.56824 | 0.0 | 4.02 Comm | 0.44161 | 0.44161 | 0.44161 | 0.0 | 3.12 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.01 Other | | 0.9245 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46172 ave 46172 max 46172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46172 Ave neighs/atom = 398.034 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181481 -333.96166 -333.96166 164.31154 -291.58746 -40.907762 825.42983 -333.96166 0 181500 -333.96546 -333.96546 12.351881 14.720239 10.246051 12.089354 -333.96546 0 181600 -333.96591 -333.96591 -3.5172785 0.74265953 2.2943843 -13.588879 -333.96591 0 181700 -333.96591 -333.96591 0.024209937 -2.0622198 1.9512767 0.1835729 -333.96591 0 181800 -333.96591 -333.96591 0.30271007 1.2656883 -1.2003099 0.84275183 -333.96591 0 181900 -333.96591 -333.96591 0.037686443 0.057120423 -0.19779394 0.25373285 -333.96591 0 182000 -333.96591 -333.96591 -0.017860572 0.067458637 0.074135204 -0.19517556 -333.96591 0 182100 -333.96591 -333.96591 0.034806739 0.050332206 0.033289812 0.020798198 -333.96591 0 182200 -333.96591 -333.96591 0.0012281458 0.0026257849 0.0026435825 -0.0015849301 -333.96591 0 182226 -333.96591 -333.96591 0.00014063176 0.00016958423 0.0001372863 0.00011502476 -333.96591 0 Loop time of 21.7758 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 = -333.961656341 -333.965913229 -333.965913229 Force two-norm initial, final = 1.08308 8.76027e-07 Force max component initial, final = 0.986812 2.02844e-07 Final line search alpha, max atom move = 1 2.02844e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.172 | 19.172 | 19.172 | 0.0 | 88.04 Neigh | 0.98585 | 0.98585 | 0.98585 | 0.0 | 4.53 Comm | 0.44523 | 0.44523 | 0.44523 | 0.0 | 2.04 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0016387 | 0.0016387 | 0.0016387 | 0.0 | 0.01 Other | | 1.171 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46137 ave 46137 max 46137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46137 Ave neighs/atom = 397.733 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 : 182226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182226 -333.86314 -333.86314 134.32467 -272.16317 -33.566015 708.70321 -333.86314 0 182300 -333.86628 -333.86628 14.921622 15.437377 6.9580019 22.369488 -333.86628 0 182400 -333.86631 -333.86631 -0.18577942 -4.0827158 1.7736444 1.7517332 -333.86631 0 182500 -333.86631 -333.86631 0.13907182 -1.2071784 -1.2285457 2.8529395 -333.86631 0 182600 -333.86631 -333.86631 -0.016553615 0.093137241 -0.17701156 0.034213469 -333.86631 0 182700 -333.86631 -333.86631 -0.0021323008 -0.0089397819 0.020717007 -0.018174128 -333.86631 0 182800 -333.86631 -333.86631 0.0061301858 -5.4324741e-06 0.0056346018 0.012761388 -333.86631 0 182900 -333.86631 -333.86631 -0.00012173514 5.7680645e-05 -9.9545029e-05 -0.00032334103 -333.86631 0 183000 -333.86631 -333.86631 8.1854338e-08 1.7507993e-06 -1.8259856e-06 3.2074934e-07 -333.86631 0 183064 -333.86631 -333.86631 -1.0934159e-08 -6.1169969e-09 -2.9064451e-08 2.3789709e-09 -333.86631 0 Loop time of 23.8099 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.863144343 -333.866310858 -333.866310858 Force two-norm initial, final = 0.939462 5.69423e-11 Force max component initial, final = 0.847509 3.47628e-11 Final line search alpha, max atom move = 1 3.47628e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.751 | 21.751 | 21.751 | 0.0 | 91.35 Neigh | 0.4588 | 0.4588 | 0.4588 | 0.0 | 1.93 Comm | 0.37505 | 0.37505 | 0.37505 | 0.0 | 1.58 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.022174 | 0.022174 | 0.022174 | 0.0 | 0.09 Other | | 1.203 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46093 ave 46093 max 46093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46093 Ave neighs/atom = 397.353 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 : 183064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183064 -333.78191 -333.78191 116.42895 -227.88722 -19.916744 597.0908 -333.78191 0 183100 -333.78395 -333.78395 12.800463 -13.822734 22.245662 29.978462 -333.78395 0 183200 -333.78407 -333.78407 -2.8794513 -5.3065175 -0.31715963 -3.0146767 -333.78407 0 183300 -333.78407 -333.78407 -1.354606 -0.44923429 -2.2686232 -1.3459606 -333.78407 0 183400 -333.78408 -333.78408 0.11821339 0.22177406 -0.095541964 0.22840807 -333.78408 0 183500 -333.78408 -333.78408 0.0081548456 0.023510905 -0.0052480744 0.0062017064 -333.78408 0 183600 -333.78408 -333.78408 -0.00029570773 -0.00063518839 -0.00034844002 9.6505211e-05 -333.78408 0 183700 -333.78408 -333.78408 6.8530525e-08 2.4846553e-06 -2.3109228e-07 -2.0479714e-06 -333.78408 0 183791 -333.78408 -333.78408 -1.4840116e-07 -1.5262387e-08 -2.9033667e-07 -1.3960441e-07 -333.78408 0 Loop time of 20.9402 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 = -333.78190542 -333.784075337 -333.784075337 Force two-norm initial, final = 0.789869 3.8681e-10 Force max component initial, final = 0.714207 3.47334e-10 Final line search alpha, max atom move = 1 3.47334e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.728 | 18.728 | 18.728 | 0.0 | 89.44 Neigh | 0.62343 | 0.62343 | 0.62343 | 0.0 | 2.98 Comm | 0.51338 | 0.51338 | 0.51338 | 0.0 | 2.45 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0015869 | 0.0015869 | 0.0015869 | 0.0 | 0.01 Other | | 1.073 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46092 ave 46092 max 46092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46092 Ave neighs/atom = 397.345 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 : 183791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183791 -333.71952 -333.71952 81.037618 -192.77657 -16.97963 452.86905 -333.71952 0 183800 -333.72051 -333.72051 -21.160203 19.531517 -29.560761 -53.451366 -333.72051 0 183900 -333.72078 -333.72078 -3.3048303 -6.0455769 0.12821032 -3.9971242 -333.72078 0 184000 -333.72079 -333.72079 0.088913746 0.30881322 -0.12793861 0.085866626 -333.72079 0 184100 -333.72079 -333.72079 0.33468735 0.904818 -0.041095722 0.14033976 -333.72079 0 184200 -333.72079 -333.72079 0.090640357 0.098123825 0.072263638 0.10153361 -333.72079 0 184224 -333.72079 -333.72079 0.02440558 0.043533782 0.049566253 -0.019883296 -333.72079 0 Loop time of 12.4468 on 1 procs for 433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.71952252 -333.720786724 -333.720786724 Force two-norm initial, final = 0.60818 9.18325e-05 Force max component initial, final = 0.541808 5.93068e-05 Final line search alpha, max atom move = 1 5.93068e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.389 | 11.389 | 11.389 | 0.0 | 91.50 Neigh | 0.3209 | 0.3209 | 0.3209 | 0.0 | 2.58 Comm | 0.11212 | 0.11212 | 0.11212 | 0.0 | 0.90 Output | 0.020536 | 0.020536 | 0.020536 | 0.0 | 0.16 Modify | 0.021219 | 0.021219 | 0.021219 | 0.0 | 0.17 Other | | 0.583 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46084 ave 46084 max 46084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46084 Ave neighs/atom = 397.276 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 : 184224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184224 -333.67714 -333.67714 60.949053 -128.39166 -1.1472369 312.38606 -333.67714 0 184300 -333.67773 -333.67773 -2.0379684 -15.947725 9.8121562 0.021663905 -333.67773 0 184400 -333.67774 -333.67774 -2.1139823 -5.0600537 -1.0291567 -0.25273659 -333.67774 0 184500 -333.67774 -333.67774 -0.0017065553 0.57919681 0.69825177 -1.2825682 -333.67774 0 184600 -333.67774 -333.67774 -0.026504231 0.012991459 -0.0023892859 -0.090114867 -333.67774 0 184700 -333.67774 -333.67774 -0.00030933147 0.0013240198 -0.0016513991 -0.00060061519 -333.67774 0 184766 -333.67774 -333.67774 -1.073872e-05 -1.2625928e-07 4.7269193e-06 -3.6816821e-05 -333.67774 0 Loop time of 15.3766 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 = -333.677143183 -333.677739492 -333.677739492 Force two-norm initial, final = 0.417016 6.8739e-08 Force max component initial, final = 0.373792 4.40521e-08 Final line search alpha, max atom move = 1 4.40521e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.065 | 14.065 | 14.065 | 0.0 | 91.47 Neigh | 0.34608 | 0.34608 | 0.34608 | 0.0 | 2.25 Comm | 0.19812 | 0.19812 | 0.19812 | 0.0 | 1.29 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.01 Other | | 0.7664 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46096 ave 46096 max 46096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46096 Ave neighs/atom = 397.379 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184766 -333.6556 -333.6556 29.267626 -68.105073 -2.1057597 158.01371 -333.6556 0 184800 -333.65576 -333.65576 -9.4443142 -4.8524059 -3.0048449 -20.475692 -333.65576 0 184900 -333.65577 -333.65577 -0.23996519 -0.054578876 -0.5112023 -0.1541144 -333.65577 0 185000 -333.65577 -333.65577 0.99932914 0.87886042 0.33096994 1.7881571 -333.65577 0 185100 -333.65577 -333.65577 -0.11267321 0.23765384 -0.32143439 -0.25423907 -333.65577 0 185200 -333.65577 -333.65577 -0.08814876 -0.086143303 -0.11514505 -0.063157923 -333.65577 0 185300 -333.65577 -333.65577 -0.048124537 -0.025277766 -0.039055615 -0.08004023 -333.65577 0 185400 -333.65577 -333.65577 -0.0086054558 -0.012133891 0.0056639254 -0.019346402 -333.65577 0 185500 -333.65577 -333.65577 -0.00098584243 -0.0023315058 -0.0025680982 0.0019420767 -333.65577 0 185600 -333.65577 -333.65577 1.7204932e-06 2.1289123e-06 1.5116989e-06 1.5208683e-06 -333.65577 0 185673 -333.65577 -333.65577 1.1460322e-08 3.5447813e-08 -2.8216167e-09 1.7547695e-09 -333.65577 0 Loop time of 25.4065 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 = -333.65560465 -333.655769149 -333.655769149 Force two-norm initial, final = 0.212774 4.28957e-11 Force max component initial, final = 0.189095 4.24248e-11 Final line search alpha, max atom move = 1 4.24248e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.583 | 23.583 | 23.583 | 0.0 | 92.82 Neigh | 0.1142 | 0.1142 | 0.1142 | 0.0 | 0.45 Comm | 0.45814 | 0.45814 | 0.45814 | 0.0 | 1.80 Output | 0.020762 | 0.020762 | 0.020762 | 0.0 | 0.08 Modify | 0.022325 | 0.022325 | 0.022325 | 0.0 | 0.09 Other | | 1.208 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46092 ave 46092 max 46092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46092 Ave neighs/atom = 397.345 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 : 185673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185673 -333.65522 -333.65522 -0.97846064 -7.5385334 6.3557169 -1.7525654 -333.65522 0 185700 -333.65523 -333.65523 -0.20504846 -0.26329568 -0.67476682 0.32291714 -333.65523 0 185800 -333.65523 -333.65523 -0.5310286 -0.6961157 -0.53732739 -0.35964272 -333.65523 0 185900 -333.65523 -333.65523 -0.16099508 -0.80003104 -0.061365482 0.37841127 -333.65523 0 186000 -333.65523 -333.65523 -0.18055673 -0.20862988 -0.28016048 -0.052879837 -333.65523 0 186100 -333.65523 -333.65523 -0.00020530035 -0.0012484819 0.0002048423 0.0004277385 -333.65523 0 186200 -333.65523 -333.65523 -2.2663791e-05 0.00038670679 -5.7150317e-05 -0.00039754785 -333.65523 0 186245 -333.65523 -333.65523 3.738606e-05 0.00011706535 9.7888485e-05 -0.00010279565 -333.65523 0 Loop time of 15.9979 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 = -333.655221041 -333.655233384 -333.655233384 Force two-norm initial, final = 0.0186083 2.22149e-07 Force max component initial, final = 0.00902191 1.40101e-07 Final line search alpha, max atom move = 1 1.40101e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.111 | 15.111 | 15.111 | 0.0 | 94.46 Neigh | 0.043683 | 0.043683 | 0.043683 | 0.0 | 0.27 Comm | 0.18501 | 0.18501 | 0.18501 | 0.0 | 1.16 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.01 Other | | 0.6568 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186245 -333.67586 -333.67586 -27.113284 55.850419 10.432319 -147.62259 -333.67586 0 186300 -333.676 -333.676 -6.9202544 -9.6935864 -7.0606095 -4.0065672 -333.676 0 186400 -333.67601 -333.67601 0.20464487 -1.5525846 2.2698582 -0.10333898 -333.67601 0 186500 -333.67601 -333.67601 -1.0661434 -1.0612052 -1.5782843 -0.55894082 -333.67601 0 186600 -333.67601 -333.67601 0.56147501 0.15498661 -0.29676045 1.8261989 -333.67601 0 186700 -333.67601 -333.67601 0.017090294 0.021513006 0.017311414 0.012446463 -333.67601 0 186800 -333.67601 -333.67601 0.00011676519 0.00020779714 3.5576957e-05 0.00010692148 -333.67601 0 186900 -333.67601 -333.67601 3.3437907e-05 3.5303571e-05 2.4424798e-05 4.0585353e-05 -333.67601 0 186979 -333.67601 -333.67601 -7.8866392e-08 4.8391235e-07 -4.981916e-07 -2.2231993e-07 -333.67601 0 Loop time of 20.7632 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 = -333.675864402 -333.676011255 -333.676011255 Force two-norm initial, final = 0.195915 8.80285e-10 Force max component initial, final = 0.17667 5.96197e-10 Final line search alpha, max atom move = 1 5.96197e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.111 | 19.111 | 19.111 | 0.0 | 92.04 Neigh | 0.21277 | 0.21277 | 0.21277 | 0.0 | 1.02 Comm | 0.40568 | 0.40568 | 0.40568 | 0.0 | 1.95 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0015466 | 0.0015466 | 0.0015466 | 0.0 | 0.01 Other | | 1.032 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46140 ave 46140 max 46140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46140 Ave neighs/atom = 397.759 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 : 186979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186979 -333.71735 -333.71735 -57.92081 116.25377 10.630205 -300.64641 -333.71735 0 187000 -333.71782 -333.71782 31.680276 51.04834 13.819511 30.172978 -333.71782 0 187100 -333.71791 -333.71791 2.1084916 2.7273417 1.2806501 2.3174831 -333.71791 0 187200 -333.71791 -333.71791 0.0043663111 0.38910053 0.027887547 -0.40388915 -333.71791 0 187300 -333.71791 -333.71791 0.26840004 0.31423001 0.029372396 0.46159772 -333.71791 0 187400 -333.71791 -333.71791 0.0092360026 0.024792008 0.048868481 -0.045952481 -333.71791 0 187456 -333.71791 -333.71791 -0.0015332387 -0.0023750002 -0.0034211608 0.0011964448 -333.71791 0 Loop time of 13.7277 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 = -333.71735099 -333.717908991 -333.717908991 Force two-norm initial, final = 0.398163 9.2125e-06 Force max component initial, final = 0.359787 4.09383e-06 Final line search alpha, max atom move = 1 4.09383e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.376 | 12.376 | 12.376 | 0.0 | 90.16 Neigh | 0.388 | 0.388 | 0.388 | 0.0 | 2.83 Comm | 0.20163 | 0.20163 | 0.20163 | 0.0 | 1.47 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.01 Other | | 0.7603 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7461 ave 7461 max 7461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46137 ave 46137 max 46137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46137 Ave neighs/atom = 397.733 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 : 187456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187456 -333.77898 -333.77898 -83.788536 165.12375 16.6956 -433.18495 -333.77898 0 187500 -333.78011 -333.78011 11.772077 4.7130372 3.8638713 26.739321 -333.78011 0 187600 -333.78018 -333.78018 -1.8746508 -0.92669697 -3.6608584 -1.0363972 -333.78018 0 187700 -333.78018 -333.78018 -0.13290632 1.3153301 -0.53306064 -1.1809884 -333.78018 0 187800 -333.78018 -333.78018 0.0074977207 0.015637592 0.0069191475 -6.3577315e-05 -333.78018 0 187900 -333.78018 -333.78018 3.8302175e-05 -0.00015385776 7.5073747e-05 0.00019369054 -333.78018 0 187998 -333.78018 -333.78018 1.2032297e-08 6.6318077e-08 -1.332172e-08 -1.6899466e-08 -333.78018 0 Loop time of 15.7989 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 = -333.778980637 -333.780181224 -333.780181224 Force two-norm initial, final = 0.573223 3.0264e-10 Force max component initial, final = 0.518342 8.33719e-11 Final line search alpha, max atom move = 1 8.33719e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.098 | 14.098 | 14.098 | 0.0 | 89.23 Neigh | 0.59967 | 0.59967 | 0.59967 | 0.0 | 3.80 Comm | 0.24979 | 0.24979 | 0.24979 | 0.0 | 1.58 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.01 Other | | 0.8504 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46134 ave 46134 max 46134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46134 Ave neighs/atom = 397.707 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187998 -333.85961 -333.85961 -105.84188 220.29396 17.413591 -555.2332 -333.85961 0 188000 -333.8598 -333.8598 -115.5459 -176.49529 -130.23459 -39.907833 -333.8598 0 188100 -333.86159 -333.86159 20.471652 1.9855746 57.034948 2.3944344 -333.86159 0 188200 -333.86164 -333.86164 -2.2116612 -2.3215898 -1.9657529 -2.3476408 -333.86164 0 188300 -333.86164 -333.86164 -0.47573581 0.2829288 -2.0588602 0.34872399 -333.86164 0 188400 -333.86164 -333.86164 -0.19052977 -0.11081941 -0.217018 -0.24375191 -333.86164 0 188500 -333.86164 -333.86164 0.45269179 0.29104697 0.49222352 0.57480486 -333.86164 0 188600 -333.86164 -333.86164 -0.029269495 -0.041404154 -0.023344733 -0.023059598 -333.86164 0 188700 -333.86164 -333.86164 -0.0089122468 -0.011411358 -0.012093571 -0.003231812 -333.86164 0 188800 -333.86164 -333.86164 -0.00064751198 -0.00092836747 -6.2957994e-05 -0.00095121047 -333.86164 0 188900 -333.86164 -333.86164 -0.00028131325 -0.00039470868 0.00060079525 -0.0010500263 -333.86164 0 188957 -333.86164 -333.86164 0.00031755943 0.00012418625 0.000661847 0.00016664505 -333.86164 0 Loop time of 27.6018 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.859606546 -333.861644708 -333.861644708 Force two-norm initial, final = 0.73862 1.39879e-06 Force max component initial, final = 0.66428 7.91717e-07 Final line search alpha, max atom move = 1 7.91717e-07 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.179 | 25.179 | 25.179 | 0.0 | 91.22 Neigh | 0.68165 | 0.68165 | 0.68165 | 0.0 | 2.47 Comm | 0.47284 | 0.47284 | 0.47284 | 0.0 | 1.71 Output | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.00 Modify | 0.0021782 | 0.0021782 | 0.0021782 | 0.0 | 0.01 Other | | 1.266 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46101 ave 46101 max 46101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46101 Ave neighs/atom = 397.422 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 : 188957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188957 -333.95786 -333.95786 -119.09567 262.41114 37.798253 -657.49642 -333.95786 0 189000 -333.96057 -333.96057 19.979215 71.002071 -13.343731 2.2793051 -333.96057 0 189100 -333.96078 -333.96078 2.6751299 0.24161677 -2.2491383 10.032911 -333.96078 0 189200 -333.96079 -333.96079 0.082319616 0.35430806 -0.34377084 0.23642162 -333.96079 0 189300 -333.96079 -333.96079 -1.0024912 -0.22709943 -1.1888486 -1.5915257 -333.96079 0 189400 -333.96079 -333.96079 0.051057686 -0.047748407 0.22962453 -0.028703061 -333.96079 0 189500 -333.96079 -333.96079 0.0016317279 0.0015424609 0.0039616025 -0.00060887977 -333.96079 0 189600 -333.96079 -333.96079 8.7528064e-05 0.00010274666 0.0001723695 -1.2531966e-05 -333.96079 0 189647 -333.96079 -333.96079 -2.3317686e-05 -2.4733705e-05 -3.4711737e-05 -1.0507617e-05 -333.96079 0 Loop time of 20.1314 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.957863736 -333.960792387 -333.960792387 Force two-norm initial, final = 0.876608 8.50786e-08 Force max component initial, final = 0.786464 4.1514e-08 Final line search alpha, max atom move = 1 4.1514e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.612 | 17.612 | 17.612 | 0.0 | 87.48 Neigh | 1.0502 | 1.0502 | 1.0502 | 0.0 | 5.22 Comm | 0.51674 | 0.51674 | 0.51674 | 0.0 | 2.57 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.01 Other | | 0.9507 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46108 ave 46108 max 46108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46108 Ave neighs/atom = 397.483 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 : 189647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189647 -334.07091 -334.07091 -144.91968 287.26924 45.381841 -767.41012 -334.07091 0 189700 -334.07456 -334.07456 54.586787 6.5382542 89.053395 68.168712 -334.07456 0 189800 -334.07487 -334.07487 1.6314638 3.0149671 -0.65885652 2.5382809 -334.07487 0 189900 -334.07488 -334.07488 -0.67695663 -1.3464491 -0.60530709 -0.079113708 -334.07488 0 190000 -334.07488 -334.07488 0.59489781 0.26271272 0.2709328 1.2510479 -334.07488 0 190100 -334.07488 -334.07488 -0.088934903 -0.50473298 0.34728 -0.10935173 -334.07488 0 190200 -334.07488 -334.07488 -0.039849244 -0.087991366 0.0028078687 -0.034364235 -334.07488 0 190286 -334.07488 -334.07488 0.014212629 -0.0053064418 0.023323199 0.024621131 -334.07488 0 Loop time of 18.9892 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.07091032 -334.074883934 -334.074883934 Force two-norm initial, final = 1.01383 4.20592e-05 Force max component initial, final = 0.917735 2.94487e-05 Final line search alpha, max atom move = 1 2.94487e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.274 | 16.274 | 16.274 | 0.0 | 85.70 Neigh | 1.2959 | 1.2959 | 1.2959 | 0.0 | 6.82 Comm | 0.35458 | 0.35458 | 0.35458 | 0.0 | 1.87 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.021789 | 0.021789 | 0.021789 | 0.0 | 0.11 Other | | 1.043 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46120 ave 46120 max 46120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46120 Ave neighs/atom = 397.586 Neighbor list builds = 138 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 : 190286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190286 -334.19595 -334.19595 -154.89952 297.96204 56.978635 -819.63923 -334.19595 0 190300 -334.19957 -334.19957 86.857417 142.02534 21.374466 97.172445 -334.19957 0 190400 -334.2006 -334.2006 -1.851078 20.404918 -6.5444111 -19.413741 -334.2006 0 190500 -334.20069 -334.20069 2.2558966 4.9453591 2.5062592 -0.68392852 -334.20069 0 190600 -334.20069 -334.20069 -2.1126141 -1.6078063 -3.3843851 -1.3456508 -334.20069 0 190700 -334.20069 -334.20069 -0.53850463 0.029844661 0.27315592 -1.9185145 -334.20069 0 190800 -334.20069 -334.20069 -0.068850898 -0.024145057 -0.12745181 -0.054955823 -334.20069 0 190900 -334.20069 -334.20069 -0.0024196196 -0.005688538 -0.0049142997 0.0033439789 -334.20069 0 191000 -334.20069 -334.20069 -8.1745243e-05 -0.0015039351 -0.0016855259 0.0029442253 -334.20069 0 191100 -334.20069 -334.20069 -6.5406822e-08 2.6243502e-07 -1.7301222e-07 -2.8564327e-07 -334.20069 0 191200 -334.20069 -334.20069 9.0580082e-09 7.3080176e-09 1.7899516e-08 1.9664907e-09 -334.20069 0 191249 -334.20069 -334.20069 3.5863579e-09 2.9612548e-09 4.0708241e-09 3.7269948e-09 -334.20069 0 Loop time of 28.102 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 = -334.195952271 -334.200693067 -334.200693067 Force two-norm initial, final = 1.08103 1.12165e-11 Force max component initial, final = 0.979928 4.86587e-12 Final line search alpha, max atom move = 1 4.86587e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.928 | 24.928 | 24.928 | 0.0 | 88.71 Neigh | 1.4106 | 1.4106 | 1.4106 | 0.0 | 5.02 Comm | 0.39388 | 0.39388 | 0.39388 | 0.0 | 1.40 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0021944 | 0.0021944 | 0.0021944 | 0.0 | 0.01 Other | | 1.367 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46164 ave 46164 max 46164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46164 Ave neighs/atom = 397.966 Neighbor list builds = 146 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 : 191249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191249 -334.32832 -334.32832 -172.60061 275.19887 77.423048 -870.42376 -334.32832 0 191300 -334.33338 -334.33338 16.608454 12.090778 106.35403 -68.619441 -334.33338 0 191400 -334.33368 -334.33368 -3.3694664 -1.5614339 1.6501305 -10.197096 -334.33368 0 191500 -334.33368 -334.33368 0.15400096 0.48032517 -0.1032445 0.084922207 -334.33368 0 191600 -334.33368 -334.33368 -0.26592061 -0.019279923 -0.52450465 -0.25397726 -334.33368 0 191700 -334.33368 -334.33368 -0.0025703179 -0.038273069 0.0029196387 0.027642477 -334.33368 0 191800 -334.33368 -334.33368 0.014305118 0.0046426239 0.026756924 0.011515805 -334.33368 0 191900 -334.33368 -334.33368 -0.00010265536 -4.0886065e-05 6.0647451e-05 -0.00032772746 -334.33368 0 192000 -334.33368 -334.33368 -2.4210287e-05 8.9828253e-05 0.00010725771 -0.00026971683 -334.33368 0 192100 -334.33368 -334.33368 3.8839591e-09 2.5791698e-08 -6.9415967e-09 -7.1982241e-09 -334.33368 0 192200 -334.33368 -334.33368 8.3625487e-11 2.8710653e-09 -4.7287995e-09 2.1086107e-09 -334.33368 0 192276 -334.33368 -334.33368 -1.1170674e-10 8.9781124e-10 1.1445926e-10 -1.3473907e-09 -334.33368 0 Loop time of 29.4524 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 = -334.328324371 -334.333683809 -334.333683809 Force two-norm initial, final = 1.1331 3.05944e-12 Force max component initial, final = 1.04035 1.61077e-12 Final line search alpha, max atom move = 1 1.61077e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.022 | 27.022 | 27.022 | 0.0 | 91.75 Neigh | 0.70064 | 0.70064 | 0.70064 | 0.0 | 2.38 Comm | 0.44708 | 0.44708 | 0.44708 | 0.0 | 1.52 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0022433 | 0.0022433 | 0.0022433 | 0.0 | 0.01 Other | | 1.28 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46217 ave 46217 max 46217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46217 Ave neighs/atom = 398.422 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 : 192276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192276 -334.4628 -334.4628 -161.5478 256.49212 111.84609 -852.98161 -334.4628 0 192300 -334.46722 -334.46722 62.691593 1.8758033 95.104985 91.093991 -334.46722 0 192400 -334.46812 -334.46812 4.8007228 -14.8182 3.2644853 25.955883 -334.46812 0 192500 -334.46815 -334.46815 -0.41360329 -0.45054184 -0.4968126 -0.29345542 -334.46815 0 192600 -334.46815 -334.46815 0.51520488 1.0344082 -0.51514559 1.026352 -334.46815 0 192700 -334.46815 -334.46815 0.00092950904 -0.0027476431 0.007501442 -0.0019652718 -334.46815 0 192800 -334.46815 -334.46815 2.2918083e-05 -4.8256665e-05 -3.6892487e-05 0.0001539034 -334.46815 0 192900 -334.46815 -334.46815 -4.080846e-06 3.8351663e-05 2.2137779e-05 -7.273198e-05 -334.46815 0 193000 -334.46815 -334.46815 4.0753145e-07 -1.9513809e-06 3.7568757e-07 2.7982877e-06 -334.46815 0 193100 -334.46815 -334.46815 -1.6260393e-09 -4.0467817e-09 7.7937574e-10 -1.6107119e-09 -334.46815 0 193200 -334.46815 -334.46815 -2.4720269e-09 4.5316816e-09 -4.1066605e-09 -7.8411017e-09 -334.46815 0 193219 -334.46815 -334.46815 2.6119636e-10 4.3430623e-11 5.1180937e-11 6.8897752e-10 -334.46815 0 Loop time of 27.0682 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 = -334.462804716 -334.468150083 -334.468150083 Force two-norm initial, final = 1.11159 1.47559e-12 Force max component initial, final = 1.01919 8.23431e-13 Final line search alpha, max atom move = 1 8.23431e-13 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.743 | 24.743 | 24.743 | 0.0 | 91.41 Neigh | 0.80445 | 0.80445 | 0.80445 | 0.0 | 2.97 Comm | 0.53371 | 0.53371 | 0.53371 | 0.0 | 1.97 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.0019908 | 0.0019908 | 0.0019908 | 0.0 | 0.01 Other | | 0.9843 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46229 ave 46229 max 46229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46229 Ave neighs/atom = 398.526 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 : 193219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193219 -334.59219 -334.59219 -155.60659 194.56104 143.41135 -804.79214 -334.59219 0 193300 -334.59699 -334.59699 -19.170067 -1.0547671 -18.46795 -37.987485 -334.59699 0 193400 -334.59707 -334.59707 1.3012098 3.0878845 2.320401 -1.5046561 -334.59707 0 193500 -334.59708 -334.59708 -2.4957617 -1.6487697 -4.0159568 -1.8225587 -334.59708 0 193600 -334.59708 -334.59708 -0.34991948 -0.61915138 0.42651835 -0.8571254 -334.59708 0 193700 -334.59708 -334.59708 0.096033847 0.17611956 0.093482148 0.018499832 -334.59708 0 193800 -334.59708 -334.59708 -0.0056968055 -0.0037051444 -0.0069444785 -0.0064407937 -334.59708 0 193874 -334.59708 -334.59708 -1.2975462e-05 -0.00032139081 0.00034257703 -6.0112614e-05 -334.59708 0 Loop time of 19.0629 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.592187164 -334.597081486 -334.597081486 Force two-norm initial, final = 1.04165 5.69889e-07 Force max component initial, final = 0.96135 4.09106e-07 Final line search alpha, max atom move = 1 4.09106e-07 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.966 | 16.966 | 16.966 | 0.0 | 89.00 Neigh | 0.75471 | 0.75471 | 0.75471 | 0.0 | 3.96 Comm | 0.42396 | 0.42396 | 0.42396 | 0.0 | 2.22 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0014729 | 0.0014729 | 0.0014729 | 0.0 | 0.01 Other | | 0.9164 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46053 ave 46053 max 46053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46053 Ave neighs/atom = 397.009 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 : 193874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193874 -334.70901 -334.70901 -139.14337 125.44892 173.6827 -716.56174 -334.70901 0 193900 -334.71256 -334.71256 -28.78503 -30.03697 -13.752738 -42.565381 -334.71256 0 194000 -334.71293 -334.71293 -29.193471 -35.290978 -31.053576 -21.235858 -334.71293 0 194100 -334.71298 -334.71298 4.892964 4.8093124 4.5713923 5.2981872 -334.71298 0 194200 -334.71299 -334.71299 0.9999627 0.40921203 0.89754143 1.6931346 -334.71299 0 194300 -334.71299 -334.71299 -0.008225495 0.014913765 0.049975254 -0.089565504 -334.71299 0 194400 -334.71299 -334.71299 0.037476042 0.051815422 -0.018650727 0.079263429 -334.71299 0 194500 -334.71299 -334.71299 0.067451843 0.024715296 0.061105351 0.11653488 -334.71299 0 194600 -334.71299 -334.71299 0.00037763249 -0.015958696 -0.01486184 0.031953433 -334.71299 0 194700 -334.71299 -334.71299 -4.7760088e-05 -3.1490366e-05 -6.7525126e-05 -4.4264773e-05 -334.71299 0 194800 -334.71299 -334.71299 -1.0184749e-09 1.1960306e-09 -5.2664744e-10 -3.7248077e-09 -334.71299 0 194900 -334.71299 -334.71299 1.6328446e-08 1.5803382e-08 2.6032811e-08 7.1491447e-09 -334.71299 0 194934 -334.71299 -334.71299 -3.8553915e-09 -1.0521763e-08 1.3542978e-09 -2.3987097e-09 -334.71299 0 Loop time of 31.783 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.709011856 -334.712991084 -334.712991084 Force two-norm initial, final = 0.927464 1.32042e-11 Force max component initial, final = 0.85574 1.25606e-11 Final line search alpha, max atom move = 1 1.25606e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.782 | 27.782 | 27.782 | 0.0 | 87.41 Neigh | 2.3395 | 2.3395 | 2.3395 | 0.0 | 7.36 Comm | 0.63088 | 0.63088 | 0.63088 | 0.0 | 1.98 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.00 Modify | 0.0024631 | 0.0024631 | 0.0024631 | 0.0 | 0.01 Other | | 1.028 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46070 ave 46070 max 46070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46070 Ave neighs/atom = 397.155 Neighbor list builds = 240 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194934 -334.80603 -334.80603 -114.64308 33.108338 209.72322 -586.76078 -334.80603 0 195000 -334.80867 -334.80867 5.6470037 9.6583472 23.523316 -16.240652 -334.80867 0 195100 -334.80876 -334.80876 1.2397095 1.2819409 1.5987254 0.83846232 -334.80876 0 195200 -334.80877 -334.80877 0.99478748 2.3913465 1.7381278 -1.1451119 -334.80877 0 195300 -334.80877 -334.80877 -0.85693687 -0.45632686 -2.8204274 0.70594368 -334.80877 0 195400 -334.80877 -334.80877 0.16089577 0.21977219 0.11654805 0.14636707 -334.80877 0 195500 -334.80877 -334.80877 -0.0044741813 -0.0047956498 -0.00075972917 -0.0078671649 -334.80877 0 195520 -334.80877 -334.80877 0.00028663169 -0.0073249218 0.00014131934 0.0080434975 -334.80877 0 Loop time of 17.1334 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 = -334.806032534 -334.808767134 -334.808767134 Force two-norm initial, final = 0.773181 1.34877e-05 Force max component initial, final = 0.700575 9.60573e-06 Final line search alpha, max atom move = 1 9.60573e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.19 | 15.19 | 15.19 | 0.0 | 88.66 Neigh | 0.81543 | 0.81543 | 0.81543 | 0.0 | 4.76 Comm | 0.32801 | 0.32801 | 0.32801 | 0.0 | 1.91 Output | 0.016587 | 0.016587 | 0.016587 | 0.0 | 0.10 Modify | 0.0013139 | 0.0013139 | 0.0013139 | 0.0 | 0.01 Other | | 0.7817 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46118 ave 46118 max 46118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46118 Ave neighs/atom = 397.569 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 : 195520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195520 -334.87717 -334.87717 -81.7261 -66.652977 245.22393 -423.74925 -334.87717 0 195600 -334.8786 -334.8786 -9.2358716 3.9976276 -32.648159 0.94291633 -334.8786 0 195700 -334.87866 -334.87866 -3.0107532 -1.8456363 -2.7329671 -4.4536563 -334.87866 0 195800 -334.87866 -334.87866 0.87600027 1.9320207 0.11115912 0.584821 -334.87866 0 195900 -334.87866 -334.87866 -0.19195028 -0.31210753 0.16169331 -0.42543663 -334.87866 0 196000 -334.87866 -334.87866 -0.23335275 -0.23605179 -0.15997206 -0.3040344 -334.87866 0 196100 -334.87866 -334.87866 -0.013891769 -0.10633886 -0.033187226 0.097850779 -334.87866 0 196200 -334.87866 -334.87866 -0.0014492396 0.0052778286 -0.016721786 0.0070962383 -334.87866 0 196300 -334.87866 -334.87866 0.00012065689 8.4139567e-05 0.00035700006 -7.916896e-05 -334.87866 0 196400 -334.87866 -334.87866 3.8389754e-12 -1.570073e-08 -2.9548857e-09 1.8667133e-08 -334.87866 0 196452 -334.87866 -334.87866 -3.2350483e-08 -3.78303e-08 -2.1872985e-08 -3.7348164e-08 -334.87866 0 Loop time of 26.9673 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 = -334.877172978 -334.878658834 -334.878658834 Force two-norm initial, final = 0.609025 1.06033e-10 Force max component initial, final = 0.505859 4.51573e-11 Final line search alpha, max atom move = 1 4.51573e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.366 | 24.366 | 24.366 | 0.0 | 90.36 Neigh | 0.84414 | 0.84414 | 0.84414 | 0.0 | 3.13 Comm | 0.57753 | 0.57753 | 0.57753 | 0.0 | 2.14 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.038759 | 0.038759 | 0.038759 | 0.0 | 0.14 Other | | 1.14 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46082 ave 46082 max 46082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46082 Ave neighs/atom = 397.259 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196452 -334.91902 -334.91902 -50.246113 -171.65667 269.55502 -248.6367 -334.91902 0 196500 -334.91956 -334.91956 -14.491256 -5.0094353 -32.186589 -6.2777437 -334.91956 0 196600 -334.91958 -334.91958 -2.2028723 -0.35375977 -1.8086552 -4.446202 -334.91958 0 196700 -334.91958 -334.91958 0.74297468 1.3972767 1.1786476 -0.34700031 -334.91958 0 196800 -334.91958 -334.91958 -0.017585259 -0.064458536 0.38676013 -0.37505737 -334.91958 0 196900 -334.91958 -334.91958 -0.0075246494 -0.0045821994 -0.012012009 -0.0059797396 -334.91958 0 197000 -334.91958 -334.91958 -7.2447869e-06 -1.9329988e-05 -4.3755019e-06 1.9711289e-06 -334.91958 0 197004 -334.91958 -334.91958 -1.3702806e-05 -2.9260261e-05 -1.8101975e-05 6.2538189e-06 -334.91958 0 Loop time of 15.6597 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 = -334.919015395 -334.919583592 -334.919583592 Force two-norm initial, final = 0.491636 5.78097e-08 Force max component initial, final = 0.321749 3.49291e-08 Final line search alpha, max atom move = 1 3.49291e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.338 | 14.338 | 14.338 | 0.0 | 91.56 Neigh | 0.31628 | 0.31628 | 0.31628 | 0.0 | 2.02 Comm | 0.2314 | 0.2314 | 0.2314 | 0.0 | 1.48 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.01 Other | | 0.7727 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46086 ave 46086 max 46086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46086 Ave neighs/atom = 397.293 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197004 -334.93165 -334.93165 -25.789007 -273.58832 272.52049 -76.299192 -334.93165 0 197100 -334.9318 -334.9318 0.28053712 2.5850795 4.0173977 -5.7608659 -334.9318 0 197200 -334.9318 -334.9318 -0.84131255 -1.9690318 0.53848689 -1.0933927 -334.9318 0 197300 -334.9318 -334.9318 -0.023466343 -0.095183844 -0.024254697 0.049039513 -334.9318 0 197400 -334.9318 -334.9318 -0.023372832 0.051528624 -0.040501911 -0.081145209 -334.9318 0 197500 -334.9318 -334.9318 -7.9231515e-05 -0.00079758915 0.00054920723 1.0687375e-05 -334.9318 0 197543 -334.9318 -334.9318 -1.3088928e-05 5.9382797e-05 -6.6195668e-05 -3.2453913e-05 -334.9318 0 Loop time of 15.3082 on 1 procs for 539 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.931651298 -334.931803205 -334.931803205 Force two-norm initial, final = 0.470867 1.1686e-07 Force max component initial, final = 0.326541 7.8983e-08 Final line search alpha, max atom move = 1 7.8983e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.97 | 13.97 | 13.97 | 0.0 | 91.26 Neigh | 0.26003 | 0.26003 | 0.26003 | 0.0 | 1.70 Comm | 0.24989 | 0.24989 | 0.24989 | 0.0 | 1.63 Output | 0.020554 | 0.020554 | 0.020554 | 0.0 | 0.13 Modify | 0.021549 | 0.021549 | 0.021549 | 0.0 | 0.14 Other | | 0.7863 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46086 ave 46086 max 46086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46086 Ave neighs/atom = 397.293 Neighbor list builds = 30 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 : 197543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197543 -334.91848 -334.91848 15.665442 -338.43435 301.78581 83.644864 -334.91848 0 197600 -334.91867 -334.91867 0.56235783 -4.3710707 1.8371129 4.2210312 -334.91867 0 197700 -334.91867 -334.91867 0.26461285 0.59225882 -1.1721236 1.3737033 -334.91867 0 197800 -334.91868 -334.91868 1.0298449 0.46450731 1.7365301 0.88849725 -334.91868 0 197900 -334.91868 -334.91868 -0.035282324 -0.27319398 0.030331308 0.1370157 -334.91868 0 198000 -334.91868 -334.91868 0.017799121 0.029509996 0.041278593 -0.017391227 -334.91868 0 198100 -334.91868 -334.91868 -0.0030944096 -0.001375157 -0.039919262 0.032011191 -334.91868 0 198200 -334.91868 -334.91868 -0.0013741235 -2.317861e-05 -0.0029607214 -0.0011384706 -334.91868 0 198242 -334.91868 -334.91868 -0.00020641343 -0.00035289219 -0.00039556729 0.00012921919 -334.91868 0 Loop time of 19.557 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 = -334.918483049 -334.918675847 -334.918675847 Force two-norm initial, final = 0.551339 8.68034e-07 Force max component initial, final = 0.403923 4.71978e-07 Final line search alpha, max atom move = 1 4.71978e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.153 | 18.153 | 18.153 | 0.0 | 92.82 Neigh | 0.13808 | 0.13808 | 0.13808 | 0.0 | 0.71 Comm | 0.35103 | 0.35103 | 0.35103 | 0.0 | 1.79 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.021805 | 0.021805 | 0.021805 | 0.0 | 0.11 Other | | 0.8923 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46039 ave 46039 max 46039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46039 Ave neighs/atom = 396.888 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 : 198242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198242 -334.87885 -334.87885 47.806172 -12.581622 -85.669752 241.66989 -334.87885 0 198300 -334.87931 -334.87931 2.2102209 2.0834459 2.0414709 2.5057458 -334.87931 0 198400 -334.87932 -334.87932 0.01320632 -0.090155629 0.32036878 -0.19059419 -334.87932 0 198500 -334.87932 -334.87932 0.036780906 0.24155334 -0.13857741 0.007366786 -334.87932 0 198600 -334.87932 -334.87932 0.39186976 0.22833671 0.50900783 0.43826474 -334.87932 0 198700 -334.87932 -334.87932 0.016165261 -0.04146055 -0.15776642 0.24772275 -334.87932 0 198800 -334.87932 -334.87932 0.0017833304 0.017137516 0.015904094 -0.027691618 -334.87932 0 198900 -334.87932 -334.87932 -0.050871088 0.0059719081 -0.072320217 -0.086264955 -334.87932 0 199000 -334.87932 -334.87932 0.073250456 0.095057622 0.04928826 0.075405487 -334.87932 0 199077 -334.87932 -334.87932 6.5555896e-05 5.6923245e-05 -0.0015206649 0.0016604093 -334.87932 0 Loop time of 23.5683 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.878854738 -334.879323808 -334.879323808 Force two-norm initial, final = 0.318531 2.88153e-06 Force max component initial, final = 0.288441 1.98157e-06 Final line search alpha, max atom move = 1 1.98157e-06 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.858 | 21.858 | 21.858 | 0.0 | 92.74 Neigh | 0.20517 | 0.20517 | 0.20517 | 0.0 | 0.87 Comm | 0.47729 | 0.47729 | 0.47729 | 0.0 | 2.03 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0017745 | 0.0017745 | 0.0017745 | 0.0 | 0.01 Other | | 1.025 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46043 ave 46043 max 46043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46043 Ave neighs/atom = 396.922 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199077 -334.83839 -334.83839 49.831828 -373.43895 266.311 256.62343 -334.83839 0 199100 -334.83896 -334.83896 -2.68401 -24.664377 5.1324594 11.479888 -334.83896 0 199200 -334.83903 -334.83903 0.70964055 0.87041037 0.64579401 0.61271727 -334.83903 0 199300 -334.83903 -334.83903 -0.29140568 -0.5221286 0.029037555 -0.38112599 -334.83903 0 199400 -334.83903 -334.83903 -0.0036567468 -0.0050729908 -0.0014881576 -0.0044090919 -334.83903 0 199500 -334.83903 -334.83903 6.9839625e-06 -0.00029304602 0.00029547937 1.8518535e-05 -334.83903 0 199599 -334.83903 -334.83903 -1.3063569e-09 -5.6274985e-08 2.5100675e-09 4.9845847e-08 -334.83903 0 Loop time of 14.8741 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 = -334.838389733 -334.839026165 -334.839026165 Force two-norm initial, final = 0.633999 9.46186e-11 Force max component initial, final = 0.445741 6.71996e-11 Final line search alpha, max atom move = 1 6.71996e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.832 | 13.832 | 13.832 | 0.0 | 93.00 Neigh | 0.23245 | 0.23245 | 0.23245 | 0.0 | 1.56 Comm | 0.19593 | 0.19593 | 0.19593 | 0.0 | 1.32 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.01 Other | | 0.6122 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45817 ave 45817 max 45817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45817 Ave neighs/atom = 394.974 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 : 199599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199599 -334.78618 -334.78618 65.261841 -392.0746 259.02355 328.83658 -334.78618 0 199600 -334.78636 -334.78636 -69.356912 -74.324155 -4.9710612 -128.77552 -334.78636 0 199700 -334.78713 -334.78713 3.1735066 4.950122 -1.5395063 6.109904 -334.78713 0 199800 -334.78713 -334.78713 -0.12136815 -0.87380467 0.42356787 0.086132344 -334.78713 0 199900 -334.78713 -334.78713 -0.077145824 -0.15863527 -0.35323272 0.28043051 -334.78713 0 199994 -334.78713 -334.78713 -0.015711794 -0.013423485 0.0014638953 -0.035175792 -334.78713 0 Loop time of 11.4855 on 1 procs for 395 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.78618401 -334.787132162 -334.787132162 Force two-norm initial, final = 0.694566 4.9393e-05 Force max component initial, final = 0.468017 4.19842e-05 Final line search alpha, max atom move = 1 4.19842e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.373 | 10.373 | 10.373 | 0.0 | 90.31 Neigh | 0.48913 | 0.48913 | 0.48913 | 0.0 | 4.26 Comm | 0.17053 | 0.17053 | 0.17053 | 0.0 | 1.48 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.01 Other | | 0.4518 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45810 ave 45810 max 45810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45810 Ave neighs/atom = 394.914 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199994 -334.72968 -334.72968 78.471438 -360.51591 233.99495 361.93527 -334.72968 0 200000 -334.73041 -334.73041 -62.79191 -17.455065 -76.846519 -94.074147 -334.73041 0 200100 -334.73074 -334.73074 9.9333012 4.0771268 8.1233456 17.599431 -334.73074 0 200200 -334.73075 -334.73075 0.49898785 -0.47526083 -0.14915015 2.1213745 -334.73075 0 200300 -334.73075 -334.73075 -0.05642504 0.24253623 -0.64320786 0.23139651 -334.73075 0 200400 -334.73075 -334.73075 0.0058540089 0.01208793 -0.0017729013 0.0072469977 -334.73075 0 200500 -334.73075 -334.73075 9.9837726e-05 7.4118015e-05 0.00014832705 7.7068115e-05 -334.73075 0 200600 -334.73075 -334.73075 7.4053637e-07 -7.5415479e-08 1.8027716e-06 4.9425296e-07 -334.73075 0 200700 -334.73075 -334.73075 3.3832194e-09 5.2163031e-11 2.54107e-09 7.5564253e-09 -334.73075 0 200798 -334.73075 -334.73075 -5.7659298e-09 -3.4205048e-09 1.7599994e-08 -3.1477278e-08 -334.73075 0 Loop time of 23.2898 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.729684798 -334.730754797 -334.730754797 Force two-norm initial, final = 0.68276 4.47243e-11 Force max component initial, final = 0.432079 3.75734e-11 Final line search alpha, max atom move = 1 3.75734e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.212 | 21.212 | 21.212 | 0.0 | 91.08 Neigh | 0.77979 | 0.77979 | 0.77979 | 0.0 | 3.35 Comm | 0.45185 | 0.45185 | 0.45185 | 0.0 | 1.94 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0017445 | 0.0017445 | 0.0017445 | 0.0 | 0.01 Other | | 0.8442 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45832 ave 45832 max 45832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45832 Ave neighs/atom = 395.103 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200798 -334.67521 -334.67521 74.950811 -325.76069 198.68594 351.92718 -334.67521 0 200800 -334.67536 -334.67536 45.22567 83.160205 42.68474 9.8320651 -334.67536 0 200900 -334.67618 -334.67618 -0.64719956 -3.7394315 2.0673074 -0.26947454 -334.67618 0 201000 -334.67618 -334.67618 0.12722824 0.083145656 -0.23055626 0.52909532 -334.67618 0 201100 -334.67618 -334.67618 0.15487727 0.048003298 0.24208204 0.17454648 -334.67618 0 201200 -334.67618 -334.67618 0.030167143 0.023850918 0.031999112 0.034651399 -334.67618 0 201300 -334.67618 -334.67618 3.0305163e-05 0.00024255263 0.0001594415 -0.00031107864 -334.67618 0 201373 -334.67618 -334.67618 -7.4064649e-08 -9.6607e-07 -4.37378e-07 1.1812541e-06 -334.67618 0 Loop time of 16.5885 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 = -334.675205711 -334.67618193 -334.67618193 Force two-norm initial, final = 0.631836 1.99999e-09 Force max component initial, final = 0.420177 1.41019e-09 Final line search alpha, max atom move = 1 1.41019e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.035 | 15.035 | 15.035 | 0.0 | 90.64 Neigh | 0.45534 | 0.45534 | 0.45534 | 0.0 | 2.74 Comm | 0.30276 | 0.30276 | 0.30276 | 0.0 | 1.83 Output | 0.01654 | 0.01654 | 0.01654 | 0.0 | 0.10 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.01 Other | | 0.7773 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45783 ave 45783 max 45783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45783 Ave neighs/atom = 394.681 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201373 -334.62773 -334.62773 52.85787 -297.5563 154.86262 301.26729 -334.62773 0 201400 -334.62839 -334.62839 -16.833512 -49.611462 -34.053724 33.164651 -334.62839 0 201500 -334.62845 -334.62845 0.67060294 0.33987844 0.94745201 0.72447837 -334.62845 0 201600 -334.62846 -334.62846 -0.00054648204 -0.12815013 0.03479754 0.091713146 -334.62846 0 201700 -334.62846 -334.62846 0.0088717652 0.018153655 0.024451186 -0.015989545 -334.62846 0 201800 -334.62846 -334.62846 0.00040842577 0.0035010022 -0.0043361799 0.0020604551 -334.62846 0 201900 -334.62846 -334.62846 -0.0009217616 0.0023226252 -0.0098791821 0.0047912722 -334.62846 0 202000 -334.62846 -334.62846 -0.0016637109 -7.5316433e-05 -0.0033695923 -0.001546224 -334.62846 0 202028 -334.62846 -334.62846 -0.0013679776 -0.00028087757 -0.0027870381 -0.0010360173 -334.62846 0 Loop time of 18.7975 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 = -334.627734298 -334.628455383 -334.628455383 Force two-norm initial, final = 0.548779 4.71444e-06 Force max component initial, final = 0.359731 3.3277e-06 Final line search alpha, max atom move = 1 3.3277e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.078 | 17.078 | 17.078 | 0.0 | 90.85 Neigh | 0.40578 | 0.40578 | 0.40578 | 0.0 | 2.16 Comm | 0.47992 | 0.47992 | 0.47992 | 0.0 | 2.55 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 0.01 Other | | 0.832 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45578 ave 45578 max 45578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45578 Ave neighs/atom = 392.914 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 : 202028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202028 -334.59103 -334.59103 34.25561 -224.0502 112.92926 213.88776 -334.59103 0 202100 -334.59143 -334.59143 7.8043765 5.9586122 22.68185 -5.2273329 -334.59143 0 202200 -334.59144 -334.59144 1.4344519 2.6084583 -0.81780676 2.5127042 -334.59144 0 202300 -334.59144 -334.59144 0.37466657 1.2913151 -1.1923786 1.0250632 -334.59144 0 202400 -334.59144 -334.59144 0.65233193 1.3159159 0.0084476091 0.6326323 -334.59144 0 202500 -334.59144 -334.59144 -0.004393041 0.027166637 -0.019423387 -0.020922374 -334.59144 0 202600 -334.59144 -334.59144 -0.026370895 -0.045789559 -0.039064342 0.0057412173 -334.59144 0 202700 -334.59144 -334.59144 -0.027269751 -0.049583851 -0.043253856 0.011028454 -334.59144 0 202800 -334.59144 -334.59144 -0.012182992 -0.009102441 -0.001265926 -0.026180609 -334.59144 0 202801 -334.59144 -334.59144 0.0049456687 -0.0074092226 0.0021546386 0.02009159 -334.59144 0 Loop time of 21.9297 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 = -334.591029636 -334.591441323 -334.591441323 Force two-norm initial, final = 0.402113 3.11027e-05 Force max component initial, final = 0.267552 2.39908e-05 Final line search alpha, max atom move = 1 2.39908e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.039 | 20.039 | 20.039 | 0.0 | 91.38 Neigh | 0.46389 | 0.46389 | 0.46389 | 0.0 | 2.12 Comm | 0.37889 | 0.37889 | 0.37889 | 0.0 | 1.73 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0016563 | 0.0016563 | 0.0016563 | 0.0 | 0.01 Other | | 1.046 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45590 ave 45590 max 45590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45590 Ave neighs/atom = 393.017 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 : 202801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202801 -334.56785 -334.56785 13.380006 -154.87997 68.551594 126.46839 -334.56785 0 202900 -334.568 -334.568 0.24002807 0.62513263 0.51886226 -0.42391067 -334.568 0 203000 -334.56801 -334.56801 0.59306431 0.70272974 0.36930942 0.70715376 -334.56801 0 203100 -334.56801 -334.56801 -0.23717423 -0.21226762 -0.41314459 -0.086110493 -334.56801 0 203200 -334.56801 -334.56801 -0.042567934 -0.14033749 0.027514617 -0.01488093 -334.56801 0 203300 -334.56801 -334.56801 -0.0011782451 0.0040021544 -0.0003687488 -0.007168141 -334.56801 0 203400 -334.56801 -334.56801 -9.2069305e-06 -8.381516e-06 2.79796e-05 -4.7218876e-05 -334.56801 0 203500 -334.56801 -334.56801 -5.5030749e-07 -3.2500453e-07 -8.0351866e-07 -5.2239928e-07 -334.56801 0 203588 -334.56801 -334.56801 3.4240788e-09 -1.1118081e-08 4.0080422e-09 1.7382275e-08 -334.56801 0 Loop time of 22.2485 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 = -334.567845467 -334.568005879 -334.568005879 Force two-norm initial, final = 0.257678 4.28981e-11 Force max component initial, final = 0.184963 2.07574e-11 Final line search alpha, max atom move = 1 2.07574e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.576 | 20.576 | 20.576 | 0.0 | 92.48 Neigh | 0.18634 | 0.18634 | 0.18634 | 0.0 | 0.84 Comm | 0.34107 | 0.34107 | 0.34107 | 0.0 | 1.53 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.02209 | 0.02209 | 0.02209 | 0.0 | 0.10 Other | | 1.122 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45594 ave 45594 max 45594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45594 Ave neighs/atom = 393.052 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 : 203588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203588 -334.55963 -334.55963 11.340632 -51.072861 21.393845 63.700913 -334.55963 0 203600 -334.55965 -334.55965 -3.1072611 -4.0640131 -15.16136 9.9035901 -334.55965 0 203700 -334.55965 -334.55965 0.010248029 1.6476089 -0.47352838 -1.1433364 -334.55965 0 203800 -334.55965 -334.55965 0.59338373 0.18030291 0.65947701 0.94037127 -334.55965 0 203900 -334.55965 -334.55965 0.02222189 0.24449527 -0.1070434 -0.070786197 -334.55965 0 204000 -334.55965 -334.55965 0.0048483931 0.024164137 -0.038056013 0.028437056 -334.55965 0 204100 -334.55965 -334.55965 -8.1586458e-05 -4.7049977e-05 -0.00011193284 -8.5776561e-05 -334.55965 0 204116 -334.55965 -334.55965 -4.2125169e-05 -0.00012280372 6.6689804e-05 -7.0261588e-05 -334.55965 0 Loop time of 14.7364 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 = -334.559625246 -334.559652476 -334.559652476 Force two-norm initial, final = 0.102838 1.8783e-07 Force max component initial, final = 0.0760755 1.46668e-07 Final line search alpha, max atom move = 1 1.46668e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.819 | 13.819 | 13.819 | 0.0 | 93.77 Neigh | 0.065909 | 0.065909 | 0.065909 | 0.0 | 0.45 Comm | 0.25749 | 0.25749 | 0.25749 | 0.0 | 1.75 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.01 Other | | 0.5931 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45614 ave 45614 max 45614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45614 Ave neighs/atom = 393.224 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 : 204116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204116 -334.56704 -334.56704 -20.921567 32.241615 -21.471669 -73.534647 -334.56704 0 204200 -334.56706 -334.56706 -0.0081601714 -1.2228976 -0.22391952 1.4223366 -334.56706 0 204300 -334.56706 -334.56706 -0.095546855 0.10139364 -0.23926684 -0.14876737 -334.56706 0 204400 -334.56706 -334.56706 -0.058408507 0.094100666 -0.14717797 -0.12214822 -334.56706 0 204452 -334.56706 -334.56706 -0.004562585 -0.02662411 -0.013773362 0.026709717 -334.56706 0 Loop time of 9.63346 on 1 procs for 336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.567035195 -334.567062827 -334.567062827 Force two-norm initial, final = 0.101183 5.58726e-05 Force max component initial, final = 0.087821 3.18993e-05 Final line search alpha, max atom move = 1 3.18993e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8831 | 8.8831 | 8.8831 | 0.0 | 92.21 Neigh | 0.10655 | 0.10655 | 0.10655 | 0.0 | 1.11 Comm | 0.12603 | 0.12603 | 0.12603 | 0.0 | 1.31 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.021111 | 0.021111 | 0.021111 | 0.0 | 0.22 Other | | 0.4965 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45626 ave 45626 max 45626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45626 Ave neighs/atom = 393.328 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 : 204452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204452 -334.58946 -334.58946 -38.276032 112.22151 -77.795749 -149.25386 -334.58946 0 204500 -334.58962 -334.58962 -2.5684333 1.2133989 5.7658622 -14.684561 -334.58962 0 204600 -334.58963 -334.58963 0.043599307 0.28546566 -0.59795128 0.44328354 -334.58963 0 204700 -334.58963 -334.58963 -0.068578009 0.21252723 -0.13930534 -0.27895592 -334.58963 0 204800 -334.58963 -334.58963 0.010284473 -0.069369578 -0.13140919 0.23163219 -334.58963 0 204900 -334.58963 -334.58963 0.00079126122 0.0012173329 0.0010290015 0.00012744929 -334.58963 0 205000 -334.58963 -334.58963 8.3150163e-07 2.1444972e-06 -7.852425e-07 1.1352502e-06 -334.58963 0 205083 -334.58963 -334.58963 -4.5485727e-08 9.2856023e-07 -1.1117882e-06 4.677079e-08 -334.58963 0 Loop time of 18.0678 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.589459151 -334.589630449 -334.589630449 Force two-norm initial, final = 0.247005 1.73508e-09 Force max component initial, final = 0.178246 1.32775e-09 Final line search alpha, max atom move = 1 1.32775e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.383 | 16.383 | 16.383 | 0.0 | 90.68 Neigh | 0.29837 | 0.29837 | 0.29837 | 0.0 | 1.65 Comm | 0.31778 | 0.31778 | 0.31778 | 0.0 | 1.76 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.01 Other | | 1.067 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45672 ave 45672 max 45672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45672 Ave neighs/atom = 393.724 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 : 205083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205083 -334.62542 -334.62542 -32.858113 212.80952 -111.43915 -199.94471 -334.62542 0 205100 -334.62574 -334.62574 13.936446 19.892187 17.314369 4.6027815 -334.62574 0 205200 -334.6258 -334.6258 -0.11667869 -5.1009044 4.3752385 0.37562981 -334.6258 0 205300 -334.6258 -334.6258 1.8261468 2.5470936 0.89180556 2.0395413 -334.6258 0 205400 -334.6258 -334.6258 0.55125685 1.3520354 0.78742562 -0.48569045 -334.6258 0 205500 -334.6258 -334.6258 0.095702203 0.22063895 0.034650337 0.031817321 -334.6258 0 205600 -334.6258 -334.6258 -0.033153504 -0.065420929 -0.017057302 -0.01698228 -334.6258 0 205700 -334.6258 -334.6258 0.013134284 0.035801318 0.0037263308 -0.00012479739 -334.6258 0 205800 -334.6258 -334.6258 0.0020783808 0.002333962 0.0019839114 0.0019172691 -334.6258 0 205838 -334.6258 -334.6258 -7.5495266e-07 -7.1892036e-06 8.8042734e-06 -3.8799277e-06 -334.6258 0 Loop time of 21.66 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 = -334.625415351 -334.625804114 -334.625804114 Force two-norm initial, final = 0.381548 1.51512e-07 Force max component initial, final = 0.254131 3.43074e-08 Final line search alpha, max atom move = 1 3.43074e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.632 | 19.632 | 19.632 | 0.0 | 90.64 Neigh | 0.51991 | 0.51991 | 0.51991 | 0.0 | 2.40 Comm | 0.46455 | 0.46455 | 0.46455 | 0.0 | 2.14 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0016656 | 0.0016656 | 0.0016656 | 0.0 | 0.01 Other | | 1.042 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45684 ave 45684 max 45684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45684 Ave neighs/atom = 393.828 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 : 205838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205838 -334.67205 -334.67205 -55.936475 278.32497 -153.04026 -293.09413 -334.67205 0 205900 -334.67273 -334.67273 -4.8134309 -13.639177 19.95122 -20.752336 -334.67273 0 206000 -334.67274 -334.67274 2.2817107 2.7640079 2.5142577 1.5668665 -334.67274 0 206100 -334.67274 -334.67274 0.42817089 0.53846682 0.25619634 0.48984953 -334.67274 0 206200 -334.67274 -334.67274 0.0038928978 -0.018480443 0.035622835 -0.0054636985 -334.67274 0 206247 -334.67274 -334.67274 -9.6511375e-05 -0.0012030161 0.0025028452 -0.0015893632 -334.67274 0 Loop time of 11.7517 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 = -334.672045911 -334.672743888 -334.672743888 Force two-norm initial, final = 0.526273 1.11323e-05 Force max component initial, final = 0.349987 2.98885e-06 Final line search alpha, max atom move = 1 2.98885e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.634 | 10.634 | 10.634 | 0.0 | 90.49 Neigh | 0.44782 | 0.44782 | 0.44782 | 0.0 | 3.81 Comm | 0.23559 | 0.23559 | 0.23559 | 0.0 | 2.00 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.021294 | 0.021294 | 0.021294 | 0.0 | 0.18 Other | | 0.4124 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45903 ave 45903 max 45903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45903 Ave neighs/atom = 395.716 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 : 206247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206247 -334.72583 -334.72583 -62.527449 330.06097 -190.0803 -327.56301 -334.72583 0 206300 -334.72672 -334.72672 -29.566354 -31.907857 -24.708121 -32.083084 -334.72672 0 206400 -334.72675 -334.72675 -0.5074531 -1.0141188 -0.015002423 -0.49323807 -334.72675 0 206500 -334.72675 -334.72675 -0.074044747 -0.1853056 -0.45030713 0.41347849 -334.72675 0 206600 -334.72675 -334.72675 -0.17793149 0.47801862 -0.6802134 -0.33159969 -334.72675 0 206628 -334.72675 -334.72675 -0.0038246055 0.0042354984 -0.013329918 -0.002379397 -334.72675 0 Loop time of 10.9983 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 = -334.725825752 -334.726746731 -334.726746731 Force two-norm initial, final = 0.611317 2.66388e-05 Force max component initial, final = 0.394096 1.59175e-05 Final line search alpha, max atom move = 1 1.59175e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8482 | 9.8482 | 9.8482 | 0.0 | 89.54 Neigh | 0.42817 | 0.42817 | 0.42817 | 0.0 | 3.89 Comm | 0.16885 | 0.16885 | 0.16885 | 0.0 | 1.54 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.01 Other | | 0.5521 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45987 ave 45987 max 45987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45987 Ave neighs/atom = 396.44 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 : 206628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206628 -334.78176 -334.78176 -66.345499 362.9538 -223.79168 -338.19862 -334.78176 0 206700 -334.78277 -334.78277 1.2470518 1.0092502 2.118305 0.61360026 -334.78277 0 206800 -334.78278 -334.78278 0.010781341 0.89345072 -0.044349745 -0.81675695 -334.78278 0 206900 -334.78278 -334.78278 -0.46294376 0.098087689 -0.54332471 -0.94359425 -334.78278 0 207000 -334.78278 -334.78278 -0.24427956 -0.33115986 -0.23228004 -0.16939878 -334.78278 0 207092 -334.78278 -334.78278 -0.00024108365 0.0008445807 -0.000795091 -0.00077274063 -334.78278 0 Loop time of 13.4035 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 = -334.781755154 -334.782777137 -334.782777137 Force two-norm initial, final = 0.661169 2.05697e-06 Force max component initial, final = 0.43333 1.0079e-06 Final line search alpha, max atom move = 1 1.0079e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.171 | 12.171 | 12.171 | 0.0 | 90.80 Neigh | 0.4438 | 0.4438 | 0.4438 | 0.0 | 3.31 Comm | 0.18538 | 0.18538 | 0.18538 | 0.0 | 1.38 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.01 Other | | 0.6022 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45987 ave 45987 max 45987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45987 Ave neighs/atom = 396.44 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 : 207092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207092 -334.83386 -334.83386 -57.891243 386.79015 -249.31529 -311.14859 -334.83386 0 207100 -334.83449 -334.83449 -15.243536 -33.765849 -25.422359 13.457601 -334.83449 0 207200 -334.83476 -334.83476 2.264047 2.1187937 -6.5102121 11.183559 -334.83476 0 207300 -334.83477 -334.83477 -1.6455054 -1.422521 -2.5002016 -1.0137938 -334.83477 0 207400 -334.83477 -334.83477 0.080046027 0.83080353 0.13354525 -0.7242107 -334.83477 0 207500 -334.83477 -334.83477 -0.047979482 -0.036284716 -0.067155422 -0.040498307 -334.83477 0 207595 -334.83477 -334.83477 0.013954657 0.0017072461 0.03134704 0.0088096847 -334.83477 0 Loop time of 15.1713 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 = -334.833855489 -334.834767329 -334.834767329 Force two-norm initial, final = 0.672722 3.94615e-05 Force max component initial, final = 0.46174 3.74277e-05 Final line search alpha, max atom move = 1 3.74277e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.027 | 13.027 | 13.027 | 0.0 | 85.87 Neigh | 0.89067 | 0.89067 | 0.89067 | 0.0 | 5.87 Comm | 0.38205 | 0.38205 | 0.38205 | 0.0 | 2.52 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.01 Other | | 0.87 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45991 ave 45991 max 45991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45991 Ave neighs/atom = 396.474 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207595 -334.87492 -334.87492 -45.706046 371.97763 -259.37082 -249.72494 -334.87492 0 207600 -334.87535 -334.87535 -85.437824 -74.996273 -129.90525 -51.411954 -334.87535 0 207700 -334.87554 -334.87554 -1.8442858 -4.181385 -0.87853521 -0.47293704 -334.87554 0 207800 -334.87555 -334.87555 -0.90789366 -0.075309339 -0.83520284 -1.8131688 -334.87555 0 207900 -334.87555 -334.87555 0.14576553 0.90958536 -0.073543171 -0.3987456 -334.87555 0 208000 -334.87555 -334.87555 -0.018126465 -0.017949501 -0.0022591273 -0.034170766 -334.87555 0 208100 -334.87555 -334.87555 0.027445059 0.027269381 0.023111098 0.031954698 -334.87555 0 208200 -334.87555 -334.87555 0.00033912573 0.00083387462 0.00061627104 -0.00043276848 -334.87555 0 208300 -334.87555 -334.87555 -1.9383917e-06 -2.6326037e-06 -1.8197454e-06 -1.3628259e-06 -334.87555 0 208400 -334.87555 -334.87555 -5.2923936e-09 -5.230112e-08 3.9065295e-08 -2.6413562e-09 -334.87555 0 208469 -334.87555 -334.87555 -1.0099884e-09 3.4662296e-09 -3.2852402e-09 -3.2109545e-09 -334.87555 0 Loop time of 24.9858 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 = -334.874918534 -334.875547062 -334.875547062 Force two-norm initial, final = 0.624415 7.46241e-12 Force max component initial, final = 0.44402 4.13575e-12 Final line search alpha, max atom move = 1 4.13575e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.56 | 22.56 | 22.56 | 0.0 | 90.29 Neigh | 0.61047 | 0.61047 | 0.61047 | 0.0 | 2.44 Comm | 0.54516 | 0.54516 | 0.54516 | 0.0 | 2.18 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.09 Other | | 1.247 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46207 ave 46207 max 46207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46207 Ave neighs/atom = 398.336 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 : 208469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208469 -334.89766 -334.89766 -24.797864 335.57991 -271.52549 -138.44802 -334.89766 0 208500 -334.89792 -334.89792 -1.9928516 -0.76050452 -7.5173319 2.2992815 -334.89792 0 208600 -334.89794 -334.89794 0.51145722 -1.006246 0.52078032 2.0198374 -334.89794 0 208700 -334.89794 -334.89794 -0.26012487 -0.31995026 -0.066296993 -0.39412734 -334.89794 0 208800 -334.89794 -334.89794 -0.12528314 -0.2672709 -0.22871333 0.12013481 -334.89794 0 208900 -334.89794 -334.89794 0.073557451 0.048485698 0.15146518 0.020721473 -334.89794 0 209000 -334.89794 -334.89794 -0.00428244 0.0010720558 -0.0018404995 -0.012078876 -334.89794 0 209023 -334.89794 -334.89794 -0.0041424143 -0.0061715065 -0.0048022576 -0.0014534788 -334.89794 0 Loop time of 15.7327 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 = -334.897659537 -334.897941264 -334.897941264 Force two-norm initial, final = 0.543544 1.00812e-05 Force max component initial, final = 0.400547 7.36353e-06 Final line search alpha, max atom move = 1 7.36353e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.368 | 14.368 | 14.368 | 0.0 | 91.33 Neigh | 0.24905 | 0.24905 | 0.24905 | 0.0 | 1.58 Comm | 0.345 | 0.345 | 0.345 | 0.0 | 2.19 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.01 Other | | 0.769 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46247 ave 46247 max 46247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46247 Ave neighs/atom = 398.681 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209023 -334.89603 -334.89603 -4.1169365 272.05193 -276.87211 -7.5306339 -334.89603 0 209100 -334.89613 -334.89613 -2.3346906 -0.30137007 -1.7534707 -4.9492309 -334.89613 0 209200 -334.89613 -334.89613 -0.98947236 -0.54479768 -0.77185621 -1.6517632 -334.89613 0 209300 -334.89613 -334.89613 -0.43032125 -0.19561075 -0.087408994 -1.007944 -334.89613 0 209400 -334.89613 -334.89613 0.12633615 0.12333549 0.1494809 0.10619207 -334.89613 0 209500 -334.89613 -334.89613 -0.072474819 -0.079638836 -0.060196065 -0.077589555 -334.89613 0 209600 -334.89613 -334.89613 0.063398715 0.10496142 0.12237543 -0.037140709 -334.89613 0 209700 -334.89613 -334.89613 -0.0094276054 -0.033251911 -0.019479496 0.02444859 -334.89613 0 209800 -334.89613 -334.89613 0.00097319703 -0.0004774348 -0.0012442859 0.0046413117 -334.89613 0 209900 -334.89613 -334.89613 -1.7755504e-05 -2.2678424e-05 -2.041566e-05 -1.0172429e-05 -334.89613 0 210000 -334.89613 -334.89613 -9.5975484e-08 1.0709009e-06 7.2725003e-07 -2.0860774e-06 -334.89613 0 210014 -334.89613 -334.89613 -2.0830305e-06 1.5119122e-06 2.7477149e-06 -1.0508719e-05 -334.89613 0 Loop time of 27.885 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 = -334.896026253 -334.896130509 -334.896130509 Force two-norm initial, final = 0.463662 1.31806e-08 Force max component initial, final = 0.330462 1.25427e-08 Final line search alpha, max atom move = 1 1.25427e-08 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.943 | 25.943 | 25.943 | 0.0 | 93.04 Neigh | 0.045588 | 0.045588 | 0.045588 | 0.0 | 0.16 Comm | 0.65085 | 0.65085 | 0.65085 | 0.0 | 2.33 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0020931 | 0.0020931 | 0.0020931 | 0.0 | 0.01 Other | | 1.243 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46227 ave 46227 max 46227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46227 Ave neighs/atom = 398.509 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 : 210014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210014 -334.86582 -334.86582 25.18541 187.2452 -269.90865 158.21968 -334.86582 0 210100 -334.86615 -334.86615 1.3257392 2.4715351 2.8555074 -1.3498248 -334.86615 0 210200 -334.86615 -334.86615 0.80052299 1.7209818 0.058863572 0.62172365 -334.86615 0 210300 -334.86615 -334.86615 0.030013141 -0.14008551 0.2269326 0.003192335 -334.86615 0 210400 -334.86615 -334.86615 -0.039772856 -0.067105644 -0.039688486 -0.012524438 -334.86615 0 210500 -334.86615 -334.86615 -2.1978967e-05 -4.701168e-05 -3.8529453e-05 1.9604232e-05 -334.86615 0 210600 -334.86615 -334.86615 -3.6255549e-08 2.9052371e-08 -7.6812507e-08 -6.100651e-08 -334.86615 0 210662 -334.86615 -334.86615 1.0058274e-08 -1.7470847e-08 5.1889969e-08 -4.244299e-09 -334.86615 0 Loop time of 18.5867 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.865822912 -334.866147357 -334.866147357 Force two-norm initial, final = 0.440501 7.12789e-11 Force max component initial, final = 0.322151 6.19514e-11 Final line search alpha, max atom move = 1 6.19514e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.525 | 17.525 | 17.525 | 0.0 | 94.29 Neigh | 0.19937 | 0.19937 | 0.19937 | 0.0 | 1.07 Comm | 0.29211 | 0.29211 | 0.29211 | 0.0 | 1.57 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0014629 | 0.0014629 | 0.0014629 | 0.0 | 0.01 Other | | 0.5681 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46236 ave 46236 max 46236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46236 Ave neighs/atom = 398.586 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 : 210662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210662 -334.80611 -334.80611 57.734962 71.761824 -245.53675 346.97981 -334.80611 0 210700 -334.80713 -334.80713 -1.4111915 0.24587098 -1.4903186 -2.9891268 -334.80713 0 210800 -334.80719 -334.80719 0.26183805 -0.0067906905 0.11778837 0.67451646 -334.80719 0 210900 -334.80719 -334.80719 -0.10437978 -0.053524962 -0.1153482 -0.14426618 -334.80719 0 211000 -334.80719 -334.80719 0.031097276 0.01656596 0.037421619 0.03930425 -334.80719 0 211100 -334.80719 -334.80719 -0.0080806786 0.021253932 -0.020789958 -0.02470601 -334.80719 0 211173 -334.80719 -334.80719 0.0001653881 0.00027301345 0.00015502088 6.8129983e-05 -334.80719 0 Loop time of 14.8774 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.806112067 -334.807190935 -334.807190935 Force two-norm initial, final = 0.531608 3.86728e-07 Force max component initial, final = 0.414159 3.25883e-07 Final line search alpha, max atom move = 1 3.25883e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.55 | 13.55 | 13.55 | 0.0 | 91.08 Neigh | 0.28793 | 0.28793 | 0.28793 | 0.0 | 1.94 Comm | 0.2986 | 0.2986 | 0.2986 | 0.0 | 2.01 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.01 Other | | 0.7395 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46202 ave 46202 max 46202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46202 Ave neighs/atom = 398.293 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211173 -334.71912 -334.71912 104.49787 -35.834216 -199.73279 549.06061 -334.71912 0 211200 -334.72122 -334.72122 22.947265 76.952236 34.924022 -43.034464 -334.72122 0 211300 -334.72143 -334.72143 5.8417355 6.9288329 11.652245 -1.0558715 -334.72143 0 211400 -334.72144 -334.72144 -0.72717738 -1.2247807 -0.81678504 -0.13996637 -334.72144 0 211500 -334.72144 -334.72144 -0.1417077 -0.20872263 -0.089674164 -0.12672632 -334.72144 0 211600 -334.72144 -334.72144 -0.00079925955 -0.00044990396 -5.0563627e-05 -0.0018973111 -334.72144 0 211700 -334.72144 -334.72144 -9.2317829e-07 1.4338853e-07 -2.1729135e-07 -2.6956321e-06 -334.72144 0 211800 -334.72144 -334.72144 1.307177e-08 -5.5722009e-09 3.5998199e-08 8.7893116e-09 -334.72144 0 211832 -334.72144 -334.72144 8.6177983e-10 8.4955605e-09 -2.9522048e-09 -2.9580162e-09 -334.72144 0 Loop time of 19.1118 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 = -334.719122725 -334.721437213 -334.721437213 Force two-norm initial, final = 0.725848 2.37124e-11 Force max component initial, final = 0.655423 1.01436e-11 Final line search alpha, max atom move = 1 1.01436e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.945 | 16.945 | 16.945 | 0.0 | 88.66 Neigh | 0.49469 | 0.49469 | 0.49469 | 0.0 | 2.59 Comm | 0.68742 | 0.68742 | 0.68742 | 0.0 | 3.60 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0014296 | 0.0014296 | 0.0014296 | 0.0 | 0.01 Other | | 0.983 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46198 ave 46198 max 46198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46198 Ave neighs/atom = 398.259 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 : 211832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211832 -334.61054 -334.61054 129.93546 -127.00012 -164.99611 681.8026 -334.61054 0 211900 -334.61402 -334.61402 -0.95299443 -3.3881088 4.0854262 -3.5563007 -334.61402 0 212000 -334.61412 -334.61412 -2.7208264 -2.8172157 -2.5982123 -2.747051 -334.61412 0 212100 -334.61413 -334.61413 -0.60895181 -0.94042489 -0.3451335 -0.54129703 -334.61413 0 212200 -334.61413 -334.61413 -0.057319508 -0.0002305288 -0.018066516 -0.15366148 -334.61413 0 212300 -334.61413 -334.61413 -0.13334891 -0.2019835 0.057778728 -0.25584195 -334.61413 0 212400 -334.61413 -334.61413 -0.0063422104 0.015123247 -0.013988405 -0.020161473 -334.61413 0 212500 -334.61413 -334.61413 -0.0037953811 -0.0043400808 -0.0025298001 -0.0045162623 -334.61413 0 212600 -334.61413 -334.61413 -6.4649286e-06 -0.00024458838 -0.00031794316 0.00054313675 -334.61413 0 212697 -334.61413 -334.61413 -5.4946644e-08 -2.9457355e-10 -1.2590136e-07 -3.8643999e-08 -334.61413 0 Loop time of 25.2466 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.610537338 -334.614126536 -334.614126536 Force two-norm initial, final = 0.886424 1.60441e-10 Force max component initial, final = 0.814006 1.50354e-10 Final line search alpha, max atom move = 1 1.50354e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.975 | 22.975 | 22.975 | 0.0 | 91.00 Neigh | 0.76723 | 0.76723 | 0.76723 | 0.0 | 3.04 Comm | 0.4101 | 0.4101 | 0.4101 | 0.0 | 1.62 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.0019133 | 0.0019133 | 0.0019133 | 0.0 | 0.01 Other | | 1.092 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46128 ave 46128 max 46128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46128 Ave neighs/atom = 397.655 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212697 -334.48749 -334.48749 164.33091 -200.88948 -126.00638 819.88859 -334.48749 0 212700 -334.48974 -334.48974 -187.71451 -45.539803 -980.71948 463.11575 -334.48974 0 212800 -334.49217 -334.49217 -27.554641 -18.966977 -43.682476 -20.014471 -334.49217 0 212900 -334.49218 -334.49218 0.0072203513 -0.84170898 -0.015805504 0.87917554 -334.49218 0 213000 -334.49218 -334.49218 0.58100305 0.50422124 0.55648224 0.68230565 -334.49218 0 213100 -334.49218 -334.49218 0.0013878393 -0.01698241 0.053262771 -0.032116843 -334.49218 0 213124 -334.49218 -334.49218 4.3201338e-05 0.0086239857 -0.0084753973 -1.8984422e-05 -334.49218 0 Loop time of 12.7149 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 = -334.487491905 -334.492182424 -334.492182424 Force two-norm initial, final = 1.05824 1.53984e-05 Force max component initial, final = 0.97906 1.0303e-05 Final line search alpha, max atom move = 1 1.0303e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.151 | 11.151 | 11.151 | 0.0 | 87.70 Neigh | 0.44597 | 0.44597 | 0.44597 | 0.0 | 3.51 Comm | 0.24912 | 0.24912 | 0.24912 | 0.0 | 1.96 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.021352 | 0.021352 | 0.021352 | 0.0 | 0.17 Other | | 0.8475 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46292 ave 46292 max 46292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46292 Ave neighs/atom = 399.069 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 : 213124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213124 -334.35785 -334.35785 171.77122 -268.22171 -100.05939 883.59476 -334.35785 0 213200 -334.36306 -334.36306 3.0625089 -6.7335829 4.0987551 11.822355 -334.36306 0 213300 -334.36313 -334.36313 -5.6644446 -7.6343813 -4.2128514 -5.1461011 -334.36313 0 213400 -334.36314 -334.36314 0.013216414 0.30390217 -0.98066201 0.71640908 -334.36314 0 213500 -334.36314 -334.36314 -0.19330781 0.074207729 -0.037418277 -0.61671289 -334.36314 0 213600 -334.36314 -334.36314 -0.04865713 -0.048075558 -0.041760334 -0.056135497 -334.36314 0 213700 -334.36314 -334.36314 0.021097419 0.02614855 -0.0099558827 0.047099589 -334.36314 0 213800 -334.36314 -334.36314 0.0061856561 0.0082925967 0.0077613993 0.0025029724 -334.36314 0 213900 -334.36314 -334.36314 0.0045798055 0.0048658451 0.0051167283 0.0037568431 -334.36314 0 214000 -334.36314 -334.36314 -2.480163e-08 -2.0804453e-08 -1.233458e-08 -4.1265856e-08 -334.36314 0 214045 -334.36314 -334.36314 -5.6812656e-09 -1.9056959e-08 1.2197834e-08 -1.0184671e-08 -334.36314 0 Loop time of 26.5338 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 = -334.357854489 -334.363138732 -334.363138732 Force two-norm initial, final = 1.1501 7.95619e-11 Force max component initial, final = 1.05539 2.27742e-11 Final line search alpha, max atom move = 1 2.27742e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.055 | 24.055 | 24.055 | 0.0 | 90.66 Neigh | 0.92021 | 0.92021 | 0.92021 | 0.0 | 3.47 Comm | 0.41257 | 0.41257 | 0.41257 | 0.0 | 1.55 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0019746 | 0.0019746 | 0.0019746 | 0.0 | 0.01 Other | | 1.144 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46276 ave 46276 max 46276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46276 Ave neighs/atom = 398.931 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 : 214045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214045 -334.22881 -334.22881 176.41862 -291.86976 -69.999061 891.12468 -334.22881 0 214100 -334.23396 -334.23396 7.5501952 9.9112974 5.5588557 7.1804323 -334.23396 0 214200 -334.23412 -334.23412 1.4020346 1.7976321 4.5979049 -2.1894331 -334.23412 0 214300 -334.23412 -334.23412 -1.6013953 -1.8694361 -2.1334744 -0.80127543 -334.23412 0 214400 -334.23412 -334.23412 1.1519225 1.0723177 1.963605 0.41984467 -334.23412 0 214500 -334.23412 -334.23412 0.061056309 -0.012699206 0.1209573 0.07491083 -334.23412 0 214600 -334.23412 -334.23412 -0.049814703 -0.17469669 0.0077657907 0.017486787 -334.23412 0 214700 -334.23412 -334.23412 -0.02162969 -0.017466165 -0.0049054676 -0.042517438 -334.23412 0 214800 -334.23412 -334.23412 -0.025740951 -0.029323703 -0.017263468 -0.030635681 -334.23412 0 214900 -334.23412 -334.23412 -6.4154748e-05 -6.5862386e-05 -5.4702088e-05 -7.1899769e-05 -334.23412 0 214930 -334.23412 -334.23412 -5.5011189e-07 -6.9743755e-07 -1.5421223e-06 5.8922422e-07 -334.23412 0 Loop time of 25.9123 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.228811125 -334.234122932 -334.234122932 Force two-norm initial, final = 1.16428 1.32236e-08 Force max component initial, final = 1.06467 2.80908e-09 Final line search alpha, max atom move = 1 2.80908e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.331 | 23.331 | 23.331 | 0.0 | 90.04 Neigh | 0.82141 | 0.82141 | 0.82141 | 0.0 | 3.17 Comm | 0.44458 | 0.44458 | 0.44458 | 0.0 | 1.72 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0019264 | 0.0019264 | 0.0019264 | 0.0 | 0.01 Other | | 1.313 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46232 ave 46232 max 46232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46232 Ave neighs/atom = 398.552 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214930 -334.10632 -334.10632 171.00893 -297.04194 -50.661536 860.73026 -334.10632 0 215000 -334.1111 -334.1111 1.9405681 22.870244 7.7108976 -24.759437 -334.1111 0 215100 -334.11117 -334.11117 4.1629577 0.10746433 12.38655 -0.0051408389 -334.11117 0 215200 -334.11117 -334.11117 0.25059092 0.005721385 -0.055987457 0.80203882 -334.11117 0 215300 -334.11117 -334.11117 -0.47015099 -0.13035002 -0.024713928 -1.255389 -334.11117 0 215344 -334.11117 -334.11117 -0.028993567 -0.052603527 -0.0074391047 -0.026938071 -334.11117 0 Loop time of 12.5296 on 1 procs for 414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.106321586 -334.111172718 -334.111172718 Force two-norm initial, final = 1.12852 8.47918e-05 Force max component initial, final = 1.02866 6.29e-05 Final line search alpha, max atom move = 1 6.29e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.641 | 10.641 | 10.641 | 0.0 | 84.93 Neigh | 1.0325 | 1.0325 | 1.0325 | 0.0 | 8.24 Comm | 0.22265 | 0.22265 | 0.22265 | 0.0 | 1.78 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.01 Other | | 0.6321 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46160 ave 46160 max 46160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46160 Ave neighs/atom = 397.931 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 : 215344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215344 -333.99495 -333.99495 155.57551 -296.12908 -33.965119 796.82072 -333.99495 0 215400 -333.99887 -333.99887 16.280991 0.58160779 40.136998 8.124367 -333.99887 0 215500 -333.999 -333.999 -1.2852937 -1.0197039 -0.29690188 -2.5392754 -333.999 0 215600 -333.999 -333.999 0.46050227 0.57459633 0.63109288 0.17581759 -333.999 0 215700 -333.999 -333.999 -0.13160856 -0.38089229 -0.31595927 0.30202587 -333.999 0 215800 -333.999 -333.999 -0.0016302102 -0.0015856046 -0.0013684129 -0.0019366129 -333.999 0 215897 -333.999 -333.999 -9.8660591e-06 9.2691623e-05 7.2624059e-06 -0.00012955221 -333.999 0 Loop time of 16.2876 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 = -333.99495266 -333.998999863 -333.998999863 Force two-norm initial, final = 1.05173 1.99528e-07 Force max component initial, final = 0.952556 1.5485e-07 Final line search alpha, max atom move = 1 1.5485e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.224 | 14.224 | 14.224 | 0.0 | 87.33 Neigh | 0.74789 | 0.74789 | 0.74789 | 0.0 | 4.59 Comm | 0.37891 | 0.37891 | 0.37891 | 0.0 | 2.33 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.01 Other | | 0.9351 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46137 ave 46137 max 46137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46137 Ave neighs/atom = 397.733 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 : 215897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215897 -333.89819 -333.89819 129.79239 -278.16298 -29.593172 697.13331 -333.89819 0 215900 -333.89909 -333.89909 -130.65652 188.94154 -801.82458 220.91348 -333.89909 0 216000 -333.90122 -333.90122 -2.1107397 -5.3236511 6.2039767 -7.2125447 -333.90122 0 216100 -333.90122 -333.90122 0.47677647 0.62309617 0.66053367 0.14669959 -333.90122 0 216200 -333.90122 -333.90122 0.4683496 0.72048315 0.4583562 0.22620945 -333.90122 0 216300 -333.90122 -333.90122 -0.0044340083 0.0030393581 -0.0078378517 -0.0085035312 -333.90122 0 216400 -333.90122 -333.90122 -0.0022337033 -0.0022889216 -0.0010649123 -0.0033472761 -333.90122 0 216500 -333.90122 -333.90122 1.8941127e-06 3.7400396e-05 2.0523064e-05 -5.2241122e-05 -333.90122 0 216504 -333.90122 -333.90122 -1.8141324e-07 -6.1297326e-06 -3.4173218e-06 9.0028147e-06 -333.90122 0 Loop time of 17.5756 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 = -333.898194545 -333.901221867 -333.901221867 Force two-norm initial, final = 0.928116 1.49111e-08 Force max component initial, final = 0.833616 1.0764e-08 Final line search alpha, max atom move = 1 1.0764e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.664 | 15.664 | 15.664 | 0.0 | 89.12 Neigh | 0.54886 | 0.54886 | 0.54886 | 0.0 | 3.12 Comm | 0.3238 | 0.3238 | 0.3238 | 0.0 | 1.84 Output | 0.020692 | 0.020692 | 0.020692 | 0.0 | 0.12 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.01 Other | | 1.017 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46081 ave 46081 max 46081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46081 Ave neighs/atom = 397.25 Neighbor list builds = 56 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 : 216504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216504 -333.81824 -333.81824 112.73519 -230.23384 -15.955237 584.39464 -333.81824 0 216600 -333.82032 -333.82032 5.1741726 5.3865573 6.2769741 3.8589863 -333.82032 0 216700 -333.82033 -333.82033 0.60342849 0.16920269 1.5567548 0.084327922 -333.82033 0 216800 -333.82033 -333.82033 1.0407078 1.9817575 1.0144838 0.12588212 -333.82033 0 216900 -333.82033 -333.82033 -1.5873501 -1.5345813 -2.2027392 -1.0247298 -333.82033 0 217000 -333.82033 -333.82033 0.056882566 0.051906728 0.29552575 -0.17678479 -333.82033 0 217100 -333.82033 -333.82033 0.0045408112 0.0014729485 0.0152237 -0.0030742151 -333.82033 0 217200 -333.82033 -333.82033 0.0031594744 0.0053536591 0.002627163 0.001497601 -333.82033 0 217300 -333.82033 -333.82033 -5.7033607e-06 -8.3326093e-07 -1.0163492e-05 -6.1133294e-06 -333.82033 0 217400 -333.82033 -333.82033 -9.5705481e-10 7.739364e-10 -1.0463152e-08 6.8180516e-09 -333.82033 0 217500 -333.82033 -333.82033 1.8268421e-10 8.9841194e-10 -1.3736694e-10 -2.1299238e-10 -333.82033 0 217501 -333.82033 -333.82033 9.5889085e-10 5.2651639e-11 -2.2912772e-09 5.1152981e-09 -333.82033 0 Loop time of 28.2401 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 = -333.818239715 -333.820331225 -333.820331225 Force two-norm initial, final = 0.776001 6.94167e-12 Force max component initial, final = 0.698963 6.11755e-12 Final line search alpha, max atom move = 1 6.11755e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.099 | 26.099 | 26.099 | 0.0 | 92.42 Neigh | 0.40189 | 0.40189 | 0.40189 | 0.0 | 1.42 Comm | 0.48777 | 0.48777 | 0.48777 | 0.0 | 1.73 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.002104 | 0.002104 | 0.002104 | 0.0 | 0.01 Other | | 1.249 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46076 ave 46076 max 46076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46076 Ave neighs/atom = 397.207 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 : 217501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217501 -333.75688 -333.75688 82.905851 -191.41896 -3.6383965 443.77491 -333.75688 0 217600 -333.75811 -333.75811 10.65969 9.1544666 16.354257 6.4703454 -333.75811 0 217700 -333.75811 -333.75811 0.55377033 0.525229 0.81091014 0.32517184 -333.75811 0 217800 -333.75811 -333.75811 0.15935046 -0.38573207 0.043112577 0.82067086 -333.75811 0 217900 -333.75811 -333.75811 -0.015928117 0.07259936 -0.02620738 -0.094176331 -333.75811 0 218000 -333.75811 -333.75811 -0.039778267 -0.038125931 -0.022227668 -0.0589812 -333.75811 0 218100 -333.75811 -333.75811 -0.00023645836 -0.00073001877 -0.0025785111 0.0025991548 -333.75811 0 218200 -333.75811 -333.75811 -0.0005253139 -0.00017962883 -0.00080461499 -0.00059169787 -333.75811 0 218247 -333.75811 -333.75811 4.6431704e-07 -1.5340389e-06 4.8868143e-06 -1.9598243e-06 -333.75811 0 Loop time of 21.3949 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 = -333.756883085 -333.75810983 -333.75810983 Force two-norm initial, final = 0.59684 1.4342e-07 Force max component initial, final = 0.53088 4.69617e-08 Final line search alpha, max atom move = 1 4.69617e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.373 | 19.373 | 19.373 | 0.0 | 90.55 Neigh | 0.43645 | 0.43645 | 0.43645 | 0.0 | 2.04 Comm | 0.35993 | 0.35993 | 0.35993 | 0.0 | 1.68 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.022059 | 0.022059 | 0.022059 | 0.0 | 0.10 Other | | 1.203 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 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 : 218247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218247 -333.71538 -333.71538 56.134297 -127.14567 -6.6482797 302.19684 -333.71538 0 218300 -333.71592 -333.71592 -3.5813115 0.14386284 -10.850227 -0.037569892 -333.71592 0 218400 -333.71594 -333.71594 2.1760604 3.0145078 1.5618412 1.9518322 -333.71594 0 218500 -333.71595 -333.71595 1.1506908 1.7002117 1.0092541 0.74260659 -333.71595 0 218600 -333.71595 -333.71595 0.23472016 0.2746584 -0.94380616 1.3733082 -333.71595 0 218700 -333.71595 -333.71595 -0.1626362 -0.43558625 -0.079356797 0.027034445 -333.71595 0 218800 -333.71595 -333.71595 -0.013672449 -0.068828924 0.00031595456 0.027495623 -333.71595 0 218900 -333.71595 -333.71595 -0.0032424637 0.0047879698 -0.0020209051 -0.012494456 -333.71595 0 219000 -333.71595 -333.71595 -0.000527502 0.0014801235 -0.00069530274 -0.0023673268 -333.71595 0 219080 -333.71595 -333.71595 -0.0001719417 -0.0015338553 -0.0015613406 0.0025793708 -333.71595 0 Loop time of 23.6622 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 = -333.715379211 -333.715946204 -333.715946204 Force two-norm initial, final = 0.404993 4.12857e-06 Force max component initial, final = 0.361568 3.08598e-06 Final line search alpha, max atom move = 1 3.08598e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.532 | 21.532 | 21.532 | 0.0 | 91.00 Neigh | 0.37028 | 0.37028 | 0.37028 | 0.0 | 1.56 Comm | 0.38934 | 0.38934 | 0.38934 | 0.0 | 1.65 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.038531 | 0.038531 | 0.038531 | 0.0 | 0.16 Other | | 1.332 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46072 ave 46072 max 46072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46072 Ave neighs/atom = 397.172 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 : 219080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219080 -333.6945 -333.6945 31.712744 -65.687401 5.6329699 155.19266 -333.6945 0 219100 -333.69463 -333.69463 -4.3955643 -9.050903 -4.5791596 0.44336964 -333.69463 0 219200 -333.69465 -333.69465 -0.38557464 -0.18111676 -1.1639303 0.1883231 -333.69465 0 219300 -333.69465 -333.69465 -0.0020278462 0.0082544894 -0.046575948 0.03223792 -333.69465 0 219316 -333.69465 -333.69465 -0.026811308 0.0060078038 -0.052836957 -0.033604771 -333.69465 0 Loop time of 6.79325 on 1 procs for 236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.694497874 -333.694652617 -333.694652617 Force two-norm initial, final = 0.208371 8.67698e-05 Force max component initial, final = 0.185701 6.3226e-05 Final line search alpha, max atom move = 1 6.3226e-05 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0126 | 6.0126 | 6.0126 | 0.0 | 88.51 Neigh | 0.19715 | 0.19715 | 0.19715 | 0.0 | 2.90 Comm | 0.11552 | 0.11552 | 0.11552 | 0.0 | 1.70 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.01 Other | | 0.4673 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46084 ave 46084 max 46084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46084 Ave neighs/atom = 397.276 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 : 219316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219316 -333.69453 -333.69453 -1.4763013 -1.7698747 2.4460162 -5.1050453 -333.69453 0 219400 -333.69455 -333.69455 -1.9222357 -0.9568169 -1.4203565 -3.3895337 -333.69455 0 219500 -333.69455 -333.69455 0.29864799 -0.02840658 -0.31707595 1.2414265 -333.69455 0 219600 -333.69455 -333.69455 -0.42911852 -0.68790799 -0.37668654 -0.22276104 -333.69455 0 219700 -333.69455 -333.69455 0.048117238 -0.024448376 0.034617641 0.13418245 -333.69455 0 219800 -333.69455 -333.69455 0.0068556989 0.014166629 0.0021686548 0.0042318123 -333.69455 0 219900 -333.69455 -333.69455 -9.7280718e-05 0.00041494221 -0.00063150983 -7.527453e-05 -333.69455 0 220000 -333.69455 -333.69455 -1.9274887e-06 -1.6995725e-06 -2.3783816e-06 -1.7045119e-06 -333.69455 0 220100 -333.69455 -333.69455 1.5657795e-08 6.0249837e-07 2.2553476e-07 -7.8105975e-07 -333.69455 0 220177 -333.69455 -333.69455 -1.5375563e-08 -1.1553187e-08 -4.4423252e-09 -3.0131178e-08 -333.69455 0 Loop time of 24.1948 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 = -333.694533924 -333.694547821 -333.694547821 Force two-norm initial, final = 0.0161526 3.91063e-11 Force max component initial, final = 0.00610897 3.60566e-11 Final line search alpha, max atom move = 1 3.60566e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.821 | 22.821 | 22.821 | 0.0 | 94.32 Neigh | 0.0058692 | 0.0058692 | 0.0058692 | 0.0 | 0.02 Comm | 0.39251 | 0.39251 | 0.39251 | 0.0 | 1.62 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0018408 | 0.0018408 | 0.0018408 | 0.0 | 0.01 Other | | 0.9732 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46096 ave 46096 max 46096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46096 Ave neighs/atom = 397.379 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 : 220177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220177 -333.71545 -333.71545 -30.767977 57.555838 1.7609613 -151.62073 -333.71545 0 220200 -333.71558 -333.71558 17.428594 -0.019336357 18.947283 33.357836 -333.71558 0 220300 -333.7156 -333.7156 -1.864367 -1.7628325 -1.2826117 -2.5476567 -333.7156 0 220400 -333.7156 -333.7156 -0.73905147 -0.85552448 -0.95292669 -0.40870326 -333.7156 0 220500 -333.7156 -333.7156 0.45838424 0.40280715 0.17690684 0.79543873 -333.7156 0 220600 -333.7156 -333.7156 0.028624 0.041933719 -0.028204709 0.072142991 -333.7156 0 220700 -333.7156 -333.7156 -0.0032645351 0.00032112035 -0.00096878739 -0.0091459382 -333.7156 0 220800 -333.7156 -333.7156 0.00018008112 -0.0001622864 0.00032055003 0.00038197972 -333.7156 0 220900 -333.7156 -333.7156 5.6935231e-09 5.6161705e-08 6.3526859e-07 -6.7434972e-07 -333.7156 0 221000 -333.7156 -333.7156 3.1679962e-09 2.1717374e-09 1.8728162e-08 -1.1395911e-08 -333.7156 0 221100 -333.7156 -333.7156 -2.6869548e-09 -7.4582481e-09 3.9473057e-09 -4.5499221e-09 -333.7156 0 221200 -333.7156 -333.7156 3.0854351e-09 1.6166452e-09 9.8661531e-10 6.6530447e-09 -333.7156 0 221224 -333.7156 -333.7156 -1.185349e-09 -4.1433077e-10 -9.695849e-10 -2.1721313e-09 -333.7156 0 Loop time of 29.5805 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 = -333.715445542 -333.71559812 -333.71559812 Force two-norm initial, final = 0.200714 3.44976e-12 Force max component initial, final = 0.181437 2.59933e-12 Final line search alpha, max atom move = 1 2.59933e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.13 | 27.13 | 27.13 | 0.0 | 91.72 Neigh | 0.33929 | 0.33929 | 0.33929 | 0.0 | 1.15 Comm | 0.53319 | 0.53319 | 0.53319 | 0.0 | 1.80 Output | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.00 Modify | 0.022699 | 0.022699 | 0.022699 | 0.0 | 0.08 Other | | 1.554 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 397.69 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 : 221224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221224 -333.75699 -333.75699 -59.490941 115.85797 5.3479273 -299.67872 -333.75699 0 221300 -333.75753 -333.75753 -7.2508898 -5.4751004 -26.957206 10.679636 -333.75753 0 221400 -333.75755 -333.75755 0.92141556 -1.2864993 2.489797 1.560949 -333.75755 0 221500 -333.75755 -333.75755 0.84266262 0.33174628 0.99650722 1.1997344 -333.75755 0 221600 -333.75755 -333.75755 -1.9168613 -1.7519112 -2.7513151 -1.2473577 -333.75755 0 221700 -333.75755 -333.75755 0.008286625 0.053074458 -0.062638415 0.034423832 -333.75755 0 221800 -333.75755 -333.75755 -0.00010205362 -5.8130287e-05 4.2712173e-05 -0.00029074276 -333.75755 0 221900 -333.75755 -333.75755 2.5786408e-07 -3.1894981e-06 2.0617505e-06 1.9013398e-06 -333.75755 0 222000 -333.75755 -333.75755 5.0543858e-09 1.3243149e-07 -1.6619438e-07 4.8926047e-08 -333.75755 0 222043 -333.75755 -333.75755 -8.4111025e-09 -1.5690333e-08 -9.3048531e-09 -2.3812099e-10 -333.75755 0 Loop time of 23.5129 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 = -333.756989785 -333.757551174 -333.757551174 Force two-norm initial, final = 0.396743 2.43851e-11 Force max component initial, final = 0.358589 1.87713e-11 Final line search alpha, max atom move = 1 1.87713e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.992 | 20.992 | 20.992 | 0.0 | 89.28 Neigh | 0.69641 | 0.69641 | 0.69641 | 0.0 | 2.96 Comm | 0.39129 | 0.39129 | 0.39129 | 0.0 | 1.66 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.022114 | 0.022114 | 0.022114 | 0.0 | 0.09 Other | | 1.411 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7461 ave 7461 max 7461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46133 ave 46133 max 46133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46133 Ave neighs/atom = 397.698 Neighbor list builds = 74 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222043 -333.81838 -333.81838 -77.98064 179.53046 11.867251 -425.33964 -333.81838 0 222100 -333.81948 -333.81948 17.153132 41.291008 -31.55843 41.726819 -333.81948 0 222200 -333.81956 -333.81956 4.7634993 4.9692363 3.8108634 5.5103982 -333.81956 0 222300 -333.81956 -333.81956 1.6556607 1.7211961 2.2127242 1.0330619 -333.81956 0 222400 -333.81956 -333.81956 -1.3145767 0.24429895 -1.6284037 -2.5596254 -333.81956 0 222500 -333.81956 -333.81956 -0.056140257 -0.0071374156 -0.013757923 -0.14752543 -333.81956 0 222600 -333.81956 -333.81956 0.017729869 0.10851257 -0.14993343 0.094610463 -333.81956 0 222700 -333.81956 -333.81956 -0.026325793 -0.037918996 -0.021294663 -0.019763719 -333.81956 0 222800 -333.81956 -333.81956 -0.00035757897 0.015321676 -0.014201228 -0.0021931844 -333.81956 0 222867 -333.81956 -333.81956 7.0144604e-06 7.3525365e-06 5.1539543e-06 8.5368905e-06 -333.81956 0 Loop time of 24.6722 on 1 procs for 824 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 = -333.818377695 -333.81956122 -333.81956122 Force two-norm initial, final = 0.57059 3.00315e-08 Force max component initial, final = 0.508897 1.02147e-08 Final line search alpha, max atom move = 1 1.02147e-08 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.979 | 21.979 | 21.979 | 0.0 | 89.09 Neigh | 0.89679 | 0.89679 | 0.89679 | 0.0 | 3.63 Comm | 0.43817 | 0.43817 | 0.43817 | 0.0 | 1.78 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0018723 | 0.0018723 | 0.0018723 | 0.0 | 0.01 Other | | 1.356 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7469 ave 7469 max 7469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46134 ave 46134 max 46134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46134 Ave neighs/atom = 397.707 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 : 222867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222867 -333.89842 -333.89842 -101.33916 217.74109 26.4373 -548.19587 -333.89842 0 222900 -333.90019 -333.90019 -2.9287175 -14.670542 20.205938 -14.321548 -333.90019 0 223000 -333.90041 -333.90041 1.7459933 3.1786404 12.164275 -10.104936 -333.90041 0 223100 -333.90042 -333.90042 0.45322219 0.81347713 -0.22685587 0.77304531 -333.90042 0 223200 -333.90042 -333.90042 0.29411118 0.69706573 -1.8525645 2.0378323 -333.90042 0 223300 -333.90042 -333.90042 0.33746843 -0.36298453 0.23637441 1.1390154 -333.90042 0 223400 -333.90042 -333.90042 0.02302035 0.07190223 0.048156678 -0.050997858 -333.90042 0 223500 -333.90042 -333.90042 0.042682841 0.032439027 0.054503053 0.041106442 -333.90042 0 223600 -333.90042 -333.90042 -0.0078254078 -0.016653757 -0.017079692 0.010257225 -333.90042 0 223700 -333.90042 -333.90042 0.00038418593 -0.003779325 0.0023505907 0.0025812921 -333.90042 0 223800 -333.90042 -333.90042 0.00059071407 0.00019258602 0.0004167298 0.0011628264 -333.90042 0 223900 -333.90042 -333.90042 3.1450216e-05 3.1284973e-05 5.4474288e-05 8.5913877e-06 -333.90042 0 224000 -333.90042 -333.90042 5.6287313e-08 6.7376343e-08 4.8933482e-08 5.2552115e-08 -333.90042 0 224085 -333.90042 -333.90042 4.9852341e-08 -9.7480795e-09 6.1961616e-08 9.7343487e-08 -333.90042 0 Loop time of 35.2853 on 1 procs for 1218 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.898424762 -333.900421615 -333.900421615 Force two-norm initial, final = 0.72984 1.39598e-10 Force max component initial, final = 0.655792 1.1646e-10 Final line search alpha, max atom move = 1 1.1646e-10 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.189 | 32.189 | 32.189 | 0.0 | 91.22 Neigh | 0.93513 | 0.93513 | 0.93513 | 0.0 | 2.65 Comm | 0.62174 | 0.62174 | 0.62174 | 0.0 | 1.76 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.019039 | 0.019039 | 0.019039 | 0.0 | 0.05 Other | | 1.52 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46121 ave 46121 max 46121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46121 Ave neighs/atom = 397.595 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224085 -333.99556 -333.99556 -120.68946 259.85997 31.094131 -653.02248 -333.99556 0 224100 -333.9978 -333.9978 10.381774 -29.810239 86.754846 -25.799286 -333.9978 0 224200 -333.99844 -333.99844 0.40061217 -1.5024172 7.9364857 -5.2322319 -333.99844 0 224300 -333.99845 -333.99845 0.83759338 0.49691866 2.1531135 -0.13725201 -333.99845 0 224400 -333.99845 -333.99845 -0.45667305 0.31139048 -0.52837824 -1.1530314 -333.99845 0 224500 -333.99845 -333.99845 0.03374619 -0.01355747 0.32164417 -0.20684813 -333.99845 0 224600 -333.99845 -333.99845 0.0026185489 -0.0044879236 -0.0029642465 0.015307817 -333.99845 0 224685 -333.99845 -333.99845 -0.00023094686 0.00068080409 -0.0014158159 4.2171184e-05 -333.99845 0 Loop time of 17.4184 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 = -333.995561029 -333.998447023 -333.998447023 Force two-norm initial, final = 0.869655 2.05379e-06 Force max component initial, final = 0.78104 1.6931e-06 Final line search alpha, max atom move = 1 1.6931e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.661 | 15.661 | 15.661 | 0.0 | 89.91 Neigh | 0.3937 | 0.3937 | 0.3937 | 0.0 | 2.26 Comm | 0.38193 | 0.38193 | 0.38193 | 0.0 | 2.19 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0013292 | 0.0013292 | 0.0013292 | 0.0 | 0.01 Other | | 0.9805 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46148 ave 46148 max 46148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46148 Ave neighs/atom = 397.828 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 : 224685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224685 -334.10697 -334.10697 -144.19235 285.97611 34.623017 -753.17616 -334.10697 0 224700 -334.10991 -334.10991 7.6644688 -50.410749 94.153486 -20.74933 -334.10991 0 224800 -334.11079 -334.11079 -0.74312159 -12.916649 -3.6856188 14.372903 -334.11079 0 224900 -334.11081 -334.11081 -4.2768258 0.60631874 -6.6943968 -6.7423994 -334.11081 0 225000 -334.11081 -334.11081 0.1278156 -0.1596894 -0.82664434 1.3697805 -334.11081 0 225100 -334.11081 -334.11081 -0.2618244 -0.49109552 -0.04312718 -0.25125052 -334.11081 0 225200 -334.11081 -334.11081 -0.0039118006 -0.017654902 0.014855957 -0.008936457 -334.11081 0 225300 -334.11081 -334.11081 -0.0014495702 0.017192314 -0.012210942 -0.009330082 -334.11081 0 225400 -334.11081 -334.11081 1.6675673e-05 0.0095910219 -0.010050063 0.00050906833 -334.11081 0 225500 -334.11081 -334.11081 4.154449e-06 3.8221123e-06 4.4146343e-06 4.2266006e-06 -334.11081 0 225600 -334.11081 -334.11081 2.0596647e-08 3.3395663e-08 1.7021186e-08 1.1373091e-08 -334.11081 0 225666 -334.11081 -334.11081 -1.135472e-10 -1.1819885e-08 -2.5342985e-09 1.4013542e-08 -334.11081 0 Loop time of 28.4922 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 = -334.106973415 -334.110814627 -334.110814627 Force two-norm initial, final = 0.996138 2.86192e-11 Force max component initial, final = 0.900626 1.67596e-11 Final line search alpha, max atom move = 1 1.67596e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.425 | 25.425 | 25.425 | 0.0 | 89.23 Neigh | 1.0964 | 1.0964 | 1.0964 | 0.0 | 3.85 Comm | 0.72366 | 0.72366 | 0.72366 | 0.0 | 2.54 Output | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.00 Modify | 0.0021789 | 0.0021789 | 0.0021789 | 0.0 | 0.01 Other | | 1.245 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46148 ave 46148 max 46148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46148 Ave neighs/atom = 397.828 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 : 225666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225666 -334.22946 -334.22946 -153.11771 297.9048 47.335007 -804.59294 -334.22946 0 225700 -334.23347 -334.23347 -48.163559 -72.537798 9.661382 -81.61426 -334.23347 0 225800 -334.23397 -334.23397 9.1470123 -14.699398 -9.3876923 51.528127 -334.23397 0 225900 -334.23401 -334.23401 -3.7989714 -3.0429494 -1.2880712 -7.0658937 -334.23401 0 226000 -334.23401 -334.23401 -1.3093215 -2.2734432 0.82296991 -2.4774914 -334.23401 0 226100 -334.23401 -334.23401 0.18081101 0.13456383 0.25861051 0.1492587 -334.23401 0 226200 -334.23401 -334.23401 0.0048047318 -0.0072551136 0.0055910747 0.016078234 -334.23401 0 226300 -334.23401 -334.23401 0.0012894465 0.0034559363 0.0014711464 -0.0010587433 -334.23401 0 226400 -334.23401 -334.23401 6.927551e-05 -9.394014e-05 0.00020081789 0.00010094878 -334.23401 0 226404 -334.23401 -334.23401 1.4474701e-05 -2.4810187e-05 -3.488906e-05 0.00010312335 -334.23401 0 Loop time of 22.8405 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.229463423 -334.234014324 -334.234014324 Force two-norm initial, final = 1.0625 1.33928e-07 Force max component initial, final = 0.961854 1.23303e-07 Final line search alpha, max atom move = 1 1.23303e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.664 | 19.664 | 19.664 | 0.0 | 86.09 Neigh | 1.7585 | 1.7585 | 1.7585 | 0.0 | 7.70 Comm | 0.44194 | 0.44194 | 0.44194 | 0.0 | 1.93 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0015891 | 0.0015891 | 0.0015891 | 0.0 | 0.01 Other | | 0.9742 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46172 ave 46172 max 46172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46172 Ave neighs/atom = 398.034 Neighbor list builds = 228 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 : 226404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226404 -334.35822 -334.35822 -166.17416 280.57502 65.236321 -844.33384 -334.35822 0 226500 -334.36312 -334.36312 9.4727874 25.906335 0.080144287 2.4318834 -334.36312 0 226600 -334.36328 -334.36328 -0.44474897 3.8420978 -8.0141448 2.8378001 -334.36328 0 226700 -334.36328 -334.36328 -3.1673986 -5.5674172 -1.5985528 -2.3362258 -334.36328 0 226800 -334.36328 -334.36328 -0.062454919 -0.074407094 0.24442317 -0.35738083 -334.36328 0 226900 -334.36328 -334.36328 -0.0074029336 -0.017204504 -0.00014521476 -0.0048590824 -334.36328 0 227000 -334.36328 -334.36328 -1.3047245e-05 4.1168957e-05 -2.3703666e-05 -5.6607025e-05 -334.36328 0 227100 -334.36328 -334.36328 -2.6522307e-06 -1.7718335e-05 1.4979178e-05 -5.2175344e-06 -334.36328 0 227200 -334.36328 -334.36328 3.9667371e-08 6.2156408e-09 8.4431167e-08 2.8355305e-08 -334.36328 0 227300 -334.36328 -334.36328 -4.1525817e-09 -1.0438048e-09 -7.6569398e-09 -3.7570005e-09 -334.36328 0 227351 -334.36328 -334.36328 2.1248415e-09 3.7086393e-09 -7.8528249e-11 2.7444135e-09 -334.36328 0 Loop time of 27.8 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.358223403 -334.363279759 -334.363279759 Force two-norm initial, final = 1.10316 6.09895e-12 Force max component initial, final = 1.00909 4.42986e-12 Final line search alpha, max atom move = 1 4.42986e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.807 | 24.807 | 24.807 | 0.0 | 89.23 Neigh | 1.0251 | 1.0251 | 1.0251 | 0.0 | 3.69 Comm | 0.66039 | 0.66039 | 0.66039 | 0.0 | 2.38 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.00 Modify | 0.0021262 | 0.0021262 | 0.0021262 | 0.0 | 0.01 Other | | 1.305 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46233 ave 46233 max 46233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46233 Ave neighs/atom = 398.56 Neighbor list builds = 125 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227351 -334.48766 -334.48766 -156.83498 256.76141 86.767982 -814.03433 -334.48766 0 227400 -334.49231 -334.49231 3.9516723 6.8737896 4.4520795 0.52914791 -334.49231 0 227500 -334.49261 -334.49261 26.580153 3.7908748 20.748827 55.200756 -334.49261 0 227600 -334.49264 -334.49264 0.56887748 0.6886539 0.65005116 0.36792738 -334.49264 0 227700 -334.49264 -334.49264 0.12627396 0.056553474 0.33134009 -0.0090716819 -334.49264 0 227800 -334.49264 -334.49264 -0.0017137862 0.003229733 -0.00663634 -0.0017347516 -334.49264 0 227900 -334.49264 -334.49264 -0.00021720598 0.0002727801 -0.00064681616 -0.00027758188 -334.49264 0 228000 -334.49264 -334.49264 -4.8893737e-06 -3.2879667e-06 -2.1071873e-05 9.6917186e-06 -334.49264 0 228015 -334.49264 -334.49264 2.8703808e-05 0.00042931703 -0.00025167604 -9.1529566e-05 -334.49264 0 Loop time of 19.9222 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 = -334.487657391 -334.492637488 -334.492637488 Force two-norm initial, final = 1.0628 6.13063e-07 Force max component initial, final = 0.972595 5.12669e-07 Final line search alpha, max atom move = 1 5.12669e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.627 | 17.627 | 17.627 | 0.0 | 88.48 Neigh | 1.0938 | 1.0938 | 1.0938 | 0.0 | 5.49 Comm | 0.32858 | 0.32858 | 0.32858 | 0.0 | 1.65 Output | 0.020715 | 0.020715 | 0.020715 | 0.0 | 0.10 Modify | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.01 Other | | 0.8503 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46229 ave 46229 max 46229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46229 Ave neighs/atom = 398.526 Neighbor list builds = 138 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 : 228015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228015 -334.61055 -334.61055 -150.98768 193.9522 118.70815 -765.62338 -334.61055 0 228100 -334.61496 -334.61496 -36.896542 -24.403109 -31.550948 -54.73557 -334.61496 0 228200 -334.61499 -334.61499 1.3293954 1.9458055 1.2163561 0.82602471 -334.61499 0 228300 -334.61499 -334.61499 -0.25969068 -0.17237345 -0.32277427 -0.2839243 -334.61499 0 228400 -334.61499 -334.61499 0.00044717865 -0.017974912 0.013961237 0.0053552117 -334.61499 0 228500 -334.61499 -334.61499 4.3842276e-05 -5.8111183e-05 -0.00071702268 0.0009066607 -334.61499 0 228557 -334.61499 -334.61499 3.6564235e-05 5.939711e-05 9.3911245e-06 4.0904471e-05 -334.61499 0 Loop time of 15.8044 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 = -334.610552188 -334.614986001 -334.614986001 Force two-norm initial, final = 0.990029 8.82206e-08 Force max component initial, final = 0.91451 7.09153e-08 Final line search alpha, max atom move = 1 7.09153e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.97 | 13.97 | 13.97 | 0.0 | 88.40 Neigh | 0.55678 | 0.55678 | 0.55678 | 0.0 | 3.52 Comm | 0.42539 | 0.42539 | 0.42539 | 0.0 | 2.69 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.021612 | 0.021612 | 0.021612 | 0.0 | 0.14 Other | | 0.8299 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46065 ave 46065 max 46065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46065 Ave neighs/atom = 397.112 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 : 228557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228557 -334.71933 -334.71933 -127.7069 122.90223 158.69029 -664.71321 -334.71933 0 228600 -334.72251 -334.72251 46.721199 38.773234 42.989023 58.40134 -334.72251 0 228700 -334.72275 -334.72275 8.1107179 2.688836 9.2446322 12.398685 -334.72275 0 228800 -334.72277 -334.72277 -0.40687235 0.66642118 0.50414013 -2.3911784 -334.72277 0 228900 -334.72277 -334.72277 -0.13103563 0.41558001 -1.5815656 0.7728787 -334.72277 0 229000 -334.72277 -334.72277 0.45943715 0.12156374 0.80579198 0.45095572 -334.72277 0 229100 -334.72277 -334.72277 0.006240817 0.054966994 -0.067891501 0.031646958 -334.72277 0 229200 -334.72277 -334.72277 0.050680444 0.031770674 -0.013211058 0.13348172 -334.72277 0 229300 -334.72277 -334.72277 -0.27612718 -0.36658289 -0.18650065 -0.275298 -334.72277 0 229400 -334.72277 -334.72277 -1.1779231e-05 2.103009e-05 4.7056829e-05 -0.00010342461 -334.72277 0 229500 -334.72277 -334.72277 -1.7183756e-07 4.3445563e-07 1.9151713e-08 -9.6912001e-07 -334.72277 0 229583 -334.72277 -334.72277 -3.5200699e-09 2.9152375e-08 -1.5754881e-08 -2.3957704e-08 -334.72277 0 Loop time of 30.1326 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.719329157 -334.72276686 -334.72276686 Force two-norm initial, final = 0.861229 8.17984e-11 Force max component initial, final = 0.793788 3.4801e-11 Final line search alpha, max atom move = 1 3.4801e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.149 | 27.149 | 27.149 | 0.0 | 90.10 Neigh | 0.92451 | 0.92451 | 0.92451 | 0.0 | 3.07 Comm | 0.54114 | 0.54114 | 0.54114 | 0.0 | 1.80 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.00 Modify | 0.0021985 | 0.0021985 | 0.0021985 | 0.0 | 0.01 Other | | 1.515 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46082 ave 46082 max 46082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46082 Ave neighs/atom = 397.259 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 : 229583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229583 -334.80685 -334.80685 -101.69923 34.778244 189.60244 -529.47836 -334.80685 0 229600 -334.80862 -334.80862 76.621029 49.930778 207.20089 -27.268581 -334.80862 0 229700 -334.80905 -334.80905 -6.3877382 -35.53447 -12.481213 28.852469 -334.80905 0 229800 -334.80908 -334.80908 0.0070660822 0.22409206 -0.029269269 -0.17362454 -334.80908 0 229900 -334.80908 -334.80908 -0.52817666 -0.49971305 -0.4975479 -0.58726903 -334.80908 0 229985 -334.80908 -334.80908 -0.0091004755 -0.01473122 0.015493801 -0.028064008 -334.80908 0 Loop time of 12.2552 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.806850196 -334.809081529 -334.809081529 Force two-norm initial, final = 0.698202 5.49821e-05 Force max component initial, final = 0.63217 3.35135e-05 Final line search alpha, max atom move = 1 3.35135e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.78 | 10.78 | 10.78 | 0.0 | 87.96 Neigh | 0.5698 | 0.5698 | 0.5698 | 0.0 | 4.65 Comm | 0.21362 | 0.21362 | 0.21362 | 0.0 | 1.74 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.01 Other | | 0.6908 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 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 : 229985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229985 -334.86759 -334.86759 -66.144504 -69.277788 223.17446 -352.33018 -334.86759 0 230000 -334.86841 -334.86841 9.1176806 30.052046 -36.476766 33.777762 -334.86841 0 230100 -334.86866 -334.86866 22.765744 14.295026 21.218695 32.783513 -334.86866 0 230200 -334.86866 -334.86866 -0.30871099 0.26936358 -0.079416504 -1.11608 -334.86866 0 230300 -334.86866 -334.86866 0.12917852 0.32391588 0.19850173 -0.13488204 -334.86866 0 230400 -334.86866 -334.86866 0.022150128 -0.11617962 0.090635913 0.091994091 -334.86866 0 230500 -334.86866 -334.86866 0.011384526 0.033495869 0.0018174785 -0.0011597686 -334.86866 0 230600 -334.86866 -334.86866 0.00025529365 -0.00041201488 -0.00029509471 0.0014729905 -334.86866 0 230659 -334.86866 -334.86866 -0.00022520224 -0.0002524847 -0.00012836855 -0.00029475347 -334.86866 0 Loop time of 19.5458 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 = -334.867585011 -334.868664997 -334.868664997 Force two-norm initial, final = 0.521006 4.9397e-07 Force max component initial, final = 0.420599 3.51915e-07 Final line search alpha, max atom move = 1 3.51915e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.536 | 17.536 | 17.536 | 0.0 | 89.72 Neigh | 0.62022 | 0.62022 | 0.62022 | 0.0 | 3.17 Comm | 0.32681 | 0.32681 | 0.32681 | 0.0 | 1.67 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.01 Other | | 1.061 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 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 : 230659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230659 -334.89866 -334.89866 -27.27368 -171.18957 252.60217 -163.23364 -334.89866 0 230700 -334.89896 -334.89896 -2.7244302 0.74084226 -2.4844045 -6.4297284 -334.89896 0 230800 -334.89897 -334.89897 -0.96955134 -1.0475091 -1.2805807 -0.58056419 -334.89897 0 230900 -334.89897 -334.89897 -0.058399396 0.09583485 -0.26264944 -0.0083836016 -334.89897 0 231000 -334.89897 -334.89897 0.27751892 0.1697984 0.17744097 0.48531741 -334.89897 0 231100 -334.89897 -334.89897 -0.01981652 0.041328821 -0.053761787 -0.047016594 -334.89897 0 231120 -334.89897 -334.89897 -0.00022716426 -0.0034288529 -0.0036827973 0.0064301574 -334.89897 0 Loop time of 13.1911 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 = -334.898656773 -334.898973842 -334.898973842 Force two-norm initial, final = 0.418493 9.95611e-06 Force max component initial, final = 0.301516 7.67583e-06 Final line search alpha, max atom move = 1 7.67583e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.912 | 11.912 | 11.912 | 0.0 | 90.30 Neigh | 0.35475 | 0.35475 | 0.35475 | 0.0 | 2.69 Comm | 0.2197 | 0.2197 | 0.2197 | 0.0 | 1.67 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.01 Other | | 0.7033 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 Neighbor list builds = 31 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 : 231120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231120 -334.90084 -334.90084 -8.1081046 -270.00743 258.3981 -12.714983 -334.90084 0 231200 -334.90094 -334.90094 -0.47355807 -1.6923506 -0.16201416 0.43369055 -334.90094 0 231300 -334.90094 -334.90094 0.014755959 -0.35756423 0.24499124 0.15684086 -334.90094 0 231400 -334.90094 -334.90094 -0.031170066 -0.04678587 -0.048195145 0.0014708159 -334.90094 0 Loop time of 7.94904 on 1 procs for 280 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.900838167 -334.900938812 -334.900938812 Force two-norm initial, final = 0.446657 8.33043e-05 Force max component initial, final = 0.32228 5.75098e-05 Final line search alpha, max atom move = 1 5.75098e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.406 | 7.406 | 7.406 | 0.0 | 93.17 Neigh | 0.090521 | 0.090521 | 0.090521 | 0.0 | 1.14 Comm | 0.13312 | 0.13312 | 0.13312 | 0.0 | 1.67 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.01 Other | | 0.3187 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 231400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231400 -334.8783 -334.8783 20.210628 -340.11764 262.23645 138.51308 -334.8783 0 231500 -334.87858 -334.87858 -0.14922044 -0.52254572 -0.32781304 0.40269746 -334.87858 0 231600 -334.87858 -334.87858 0.14121123 0.38520986 0.25294279 -0.21451897 -334.87858 0 231700 -334.87858 -334.87858 -0.31114754 -0.04831251 -0.15084179 -0.73428833 -334.87858 0 231800 -334.87858 -334.87858 -0.035674814 -0.031921915 -0.046807241 -0.028295287 -334.87858 0 231900 -334.87858 -334.87858 0.0034480404 -0.043508304 0.055333184 -0.0014807589 -334.87858 0 231963 -334.87858 -334.87858 -0.030961171 -0.055364844 -0.015478392 -0.022040278 -334.87858 0 Loop time of 16.155 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 = -334.878301872 -334.8785805 -334.8785805 Force two-norm initial, final = 0.541154 7.60525e-05 Force max component initial, final = 0.405958 6.61068e-05 Final line search alpha, max atom move = 1 6.61068e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.637 | 14.637 | 14.637 | 0.0 | 90.60 Neigh | 0.40408 | 0.40408 | 0.40408 | 0.0 | 2.50 Comm | 0.30629 | 0.30629 | 0.30629 | 0.0 | 1.90 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.0012999 | 0.0012999 | 0.0012999 | 0.0 | 0.01 Other | | 0.8062 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46043 ave 46043 max 46043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46043 Ave neighs/atom = 396.922 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 : 231963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231963 -334.83386 -334.83386 57.282794 -10.34072 -93.88009 276.06919 -334.83386 0 232000 -334.83442 -334.83442 -12.571027 -16.036385 -21.629172 -0.047522852 -334.83442 0 232100 -334.83445 -334.83445 7.2439243 8.0407194 1.988483 11.70257 -334.83445 0 232200 -334.83445 -334.83445 -0.55805428 -0.19401481 -1.2467404 -0.23340758 -334.83445 0 232300 -334.83445 -334.83445 0.35427631 1.1553122 0.41905962 -0.51154288 -334.83445 0 232400 -334.83445 -334.83445 0.22221618 0.14158203 0.3618702 0.16319631 -334.83445 0 232500 -334.83445 -334.83445 0.00083941349 -0.00089637885 -0.0038833691 0.0072979884 -334.83445 0 232535 -334.83445 -334.83445 -0.00010711995 8.4887447e-05 -0.00051862109 0.00011237379 -334.83445 0 Loop time of 16.5535 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 = -334.833855335 -334.834451971 -334.834451971 Force two-norm initial, final = 0.361912 6.70594e-07 Force max component initial, final = 0.329521 6.19139e-07 Final line search alpha, max atom move = 1 6.19139e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.839 | 14.839 | 14.839 | 0.0 | 89.64 Neigh | 0.68277 | 0.68277 | 0.68277 | 0.0 | 4.12 Comm | 0.29865 | 0.29865 | 0.29865 | 0.0 | 1.80 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0012505 | 0.0012505 | 0.0012505 | 0.0 | 0.01 Other | | 0.7316 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46043 ave 46043 max 46043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46043 Ave neighs/atom = 396.922 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 : 232535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232535 -334.78488 -334.78488 58.900262 -370.15142 237.04729 309.80491 -334.78488 0 232600 -334.78572 -334.78572 -3.2799645 -6.8192119 2.2519903 -5.2726717 -334.78572 0 232700 -334.78573 -334.78573 -0.19576719 -0.32530902 -0.11842314 -0.14356943 -334.78573 0 232800 -334.78573 -334.78573 -0.089563206 -0.20921315 -0.028748798 -0.03072767 -334.78573 0 232900 -334.78573 -334.78573 -0.0049323599 -0.0047358491 -0.0051560116 -0.004905219 -334.78573 0 233000 -334.78573 -334.78573 5.899103e-07 7.8715252e-05 -2.7700166e-05 -4.9245355e-05 -334.78573 0 233100 -334.78573 -334.78573 3.3556823e-08 3.8962772e-09 -1.6685037e-10 9.6941043e-08 -334.78573 0 233172 -334.78573 -334.78573 3.8755304e-08 2.2374475e-08 1.5639296e-08 7.8252141e-08 -334.78573 0 Loop time of 18.2359 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.784881143 -334.785734292 -334.785734292 Force two-norm initial, final = 0.651414 1.05627e-10 Force max component initial, final = 0.441854 9.34002e-11 Final line search alpha, max atom move = 1 9.34002e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.672 | 16.672 | 16.672 | 0.0 | 91.43 Neigh | 0.36181 | 0.36181 | 0.36181 | 0.0 | 1.98 Comm | 0.32286 | 0.32286 | 0.32286 | 0.0 | 1.77 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.021718 | 0.021718 | 0.021718 | 0.0 | 0.12 Other | | 0.8568 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46010 ave 46010 max 46010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46010 Ave neighs/atom = 396.638 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233172 -334.72604 -334.72604 70.400794 -382.12378 221.35717 371.969 -334.72604 0 233200 -334.7271 -334.7271 -16.713455 0.40001584 -15.5088 -35.031581 -334.7271 0 233300 -334.72718 -334.72718 2.9257257 10.587962 0.14382842 -1.9546136 -334.72718 0 233400 -334.72719 -334.72719 0.24889113 0.14322852 0.20387739 0.39956747 -334.72719 0 233500 -334.72719 -334.72719 -0.0066450393 0.014211351 -0.0055921059 -0.028554363 -334.72719 0 233534 -334.72719 -334.72719 -0.00083073355 -0.0035333625 0.0041537663 -0.0031126044 -334.72719 0 Loop time of 10.6574 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.726035022 -334.727186884 -334.727186884 Force two-norm initial, final = 0.701915 2.48685e-05 Force max component initial, final = 0.456185 4.95822e-06 Final line search alpha, max atom move = 1 4.95822e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6186 | 9.6186 | 9.6186 | 0.0 | 90.25 Neigh | 0.33714 | 0.33714 | 0.33714 | 0.0 | 3.16 Comm | 0.23375 | 0.23375 | 0.23375 | 0.0 | 2.19 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.01705 | 0.01705 | 0.01705 | 0.0 | 0.16 Other | | 0.4507 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45822 ave 45822 max 45822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45822 Ave neighs/atom = 395.017 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233534 -334.66458 -334.66458 81.516474 -357.18829 204.4598 397.27791 -334.66458 0 233600 -334.66581 -334.66581 -6.384689 -8.6443152 -6.6487504 -3.8610014 -334.66581 0 233700 -334.66582 -334.66582 2.506529 -0.033465589 4.3764861 3.1765665 -334.66582 0 233800 -334.66582 -334.66582 0.0058455239 0.066745895 0.039409593 -0.088618916 -334.66582 0 233900 -334.66582 -334.66582 0.00091946082 -0.0045720852 0.0018052322 0.0055252355 -334.66582 0 234000 -334.66582 -334.66582 5.8835117e-06 -0.00017303796 0.00019145932 -7.7082266e-07 -334.66582 0 234100 -334.66582 -334.66582 6.4094118e-06 7.3860595e-06 6.0349442e-06 5.8072318e-06 -334.66582 0 234200 -334.66582 -334.66582 -9.1461969e-09 -9.0584919e-10 1.1985081e-08 -3.8517823e-08 -334.66582 0 234256 -334.66582 -334.66582 2.3505874e-09 4.562732e-10 1.9936487e-09 4.6018404e-09 -334.66582 0 Loop time of 20.6637 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.664576301 -334.665817314 -334.665817314 Force two-norm initial, final = 0.697011 8.36006e-12 Force max component initial, final = 0.474324 5.49362e-12 Final line search alpha, max atom move = 1 5.49362e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.79 | 18.79 | 18.79 | 0.0 | 90.93 Neigh | 0.46857 | 0.46857 | 0.46857 | 0.0 | 2.27 Comm | 0.42889 | 0.42889 | 0.42889 | 0.0 | 2.08 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0015576 | 0.0015576 | 0.0015576 | 0.0 | 0.01 Other | | 0.9743 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45792 ave 45792 max 45792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45792 Ave neighs/atom = 394.759 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 : 234256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234256 -334.60659 -334.60659 77.857063 -320.39183 175.41164 378.55137 -334.60659 0 234300 -334.60764 -334.60764 2.9815381 -5.5276821 23.702206 -9.2299097 -334.60764 0 234400 -334.60769 -334.60769 -0.028239045 0.20837969 -0.17217957 -0.12091725 -334.60769 0 234500 -334.60769 -334.60769 -0.098186463 -0.17026776 -0.10551619 -0.018775439 -334.60769 0 234600 -334.60769 -334.60769 -0.045410777 0.035602267 0.04163697 -0.21347157 -334.60769 0 234700 -334.60769 -334.60769 -0.012609831 -0.010007329 -0.020350968 -0.0074711973 -334.60769 0 234715 -334.60769 -334.60769 0.0010389957 0.0030942503 0.00055378872 -0.0005310519 -334.60769 0 Loop time of 13.2368 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.606591968 -334.607686495 -334.607686495 Force two-norm initial, final = 0.64181 1.45871e-05 Force max component initial, final = 0.452019 3.6962e-06 Final line search alpha, max atom move = 1 3.6962e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.082 | 12.082 | 12.082 | 0.0 | 91.28 Neigh | 0.47263 | 0.47263 | 0.47263 | 0.0 | 3.57 Comm | 0.16322 | 0.16322 | 0.16322 | 0.0 | 1.23 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.01 Other | | 0.5174 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45811 ave 45811 max 45811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45811 Ave neighs/atom = 394.922 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 : 234715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234715 -334.55676 -334.55676 61.202853 -282.07902 142.74934 322.93824 -334.55676 0 234800 -334.55755 -334.55755 2.1274062 6.2774946 2.9751329 -2.870409 -334.55755 0 234900 -334.55756 -334.55756 -0.33599211 1.1924732 -0.59957386 -1.6008756 -334.55756 0 235000 -334.55756 -334.55756 0.0079010933 -0.56764319 -0.10142585 0.69277232 -334.55756 0 235100 -334.55756 -334.55756 -0.04092497 -0.094940612 -0.017756553 -0.010077745 -334.55756 0 235200 -334.55756 -334.55756 -0.019721295 -0.028273899 -0.0018335999 -0.029056386 -334.55756 0 235285 -334.55756 -334.55756 -0.007881143 -0.0083221997 -0.0076276096 -0.0076936197 -334.55756 0 Loop time of 16.5282 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.556763296 -334.557558109 -334.557558109 Force two-norm initial, final = 0.551362 1.91465e-05 Force max component initial, final = 0.385656 9.94168e-06 Final line search alpha, max atom move = 1 9.94168e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.106 | 15.106 | 15.106 | 0.0 | 91.39 Neigh | 0.47679 | 0.47679 | 0.47679 | 0.0 | 2.88 Comm | 0.26265 | 0.26265 | 0.26265 | 0.0 | 1.59 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.01 Other | | 0.6816 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45794 ave 45794 max 45794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45794 Ave neighs/atom = 394.776 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 : 235285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235285 -334.5186 -334.5186 48.378705 -204.87284 102.02178 247.98718 -334.5186 0 235300 -334.51898 -334.51898 -8.7257158 -25.939706 9.3135295 -9.5509706 -334.51898 0 235400 -334.51906 -334.51906 0.40805382 -7.5346473 1.2461549 7.5126539 -334.51906 0 235500 -334.51906 -334.51906 -0.62796773 -0.82236408 -0.46416164 -0.59737746 -334.51906 0 235600 -334.51906 -334.51906 -0.18611236 0.42998968 -0.34176244 -0.64656432 -334.51906 0 235700 -334.51906 -334.51906 0.00047093711 0.0018871266 -0.0017111801 0.0012368648 -334.51906 0 235800 -334.51906 -334.51906 0.0001814724 0.00020207846 0.00020441474 0.00013792401 -334.51906 0 235900 -334.51906 -334.51906 1.013943e-05 1.9320727e-05 1.9298593e-05 -8.2010294e-06 -334.51906 0 235988 -334.51906 -334.51906 -2.3730096e-09 3.58547e-08 -2.6806636e-08 -1.6167093e-08 -334.51906 0 Loop time of 19.9484 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 = -334.51859845 -334.519060261 -334.519060261 Force two-norm initial, final = 0.412168 6.40673e-11 Force max component initial, final = 0.296176 4.28321e-11 Final line search alpha, max atom move = 1 4.28321e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.368 | 18.368 | 18.368 | 0.0 | 92.08 Neigh | 0.1972 | 0.1972 | 0.1972 | 0.0 | 0.99 Comm | 0.27823 | 0.27823 | 0.27823 | 0.0 | 1.39 Output | 0.016645 | 0.016645 | 0.016645 | 0.0 | 0.08 Modify | 0.0015028 | 0.0015028 | 0.0015028 | 0.0 | 0.01 Other | | 1.086 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45594 ave 45594 max 45594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45594 Ave neighs/atom = 393.052 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 : 235988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235988 -334.49475 -334.49475 14.4264 -149.44434 60.137464 132.58608 -334.49475 0 236000 -334.49489 -334.49489 -16.252664 -44.315198 -6.0357242 1.5929285 -334.49489 0 236100 -334.49492 -334.49492 0.18333837 -0.086576229 0.49898727 0.13760409 -334.49492 0 236200 -334.49492 -334.49492 0.11383991 0.25973549 0.10661829 -0.024834061 -334.49492 0 236300 -334.49492 -334.49492 0.048443421 0.0099574474 0.033507423 0.10186539 -334.49492 0 236380 -334.49492 -334.49492 -0.0001812399 0.0008432961 0.00093529608 -0.0023223119 -334.49492 0 Loop time of 11.2529 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 = -334.494750697 -334.494920221 -334.494920221 Force two-norm initial, final = 0.254815 3.16754e-06 Force max component initial, final = 0.178497 2.77364e-06 Final line search alpha, max atom move = 1 2.77364e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.259 | 10.259 | 10.259 | 0.0 | 91.17 Neigh | 0.22826 | 0.22826 | 0.22826 | 0.0 | 2.03 Comm | 0.188 | 0.188 | 0.188 | 0.0 | 1.67 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.01 Other | | 0.5765 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45586 ave 45586 max 45586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45586 Ave neighs/atom = 392.983 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 : 236380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236380 -334.48665 -334.48665 5.9284372 -51.40837 15.857227 53.336455 -334.48665 0 236400 -334.48668 -334.48668 -3.6925313 -4.7480092 -4.8388723 -1.4907124 -334.48668 0 236500 -334.48668 -334.48668 -0.12106688 -0.25990679 0.76114901 -0.86444286 -334.48668 0 236600 -334.48668 -334.48668 0.02449193 0.012374124 0.033973423 0.027128243 -334.48668 0 236700 -334.48668 -334.48668 0.0023075696 0.0023472171 -5.0975736e-05 0.0046264673 -334.48668 0 236783 -334.48668 -334.48668 0.0031994746 0.0011665276 0.0052665417 0.0031653544 -334.48668 0 Loop time of 11.4144 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.486653339 -334.48667899 -334.48667899 Force two-norm initial, final = 0.0927681 7.51174e-06 Force max component initial, final = 0.0637071 6.29051e-06 Final line search alpha, max atom move = 1 6.29051e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.419 | 10.419 | 10.419 | 0.0 | 91.28 Neigh | 0.0088573 | 0.0088573 | 0.0088573 | 0.0 | 0.08 Comm | 0.17088 | 0.17088 | 0.17088 | 0.0 | 1.50 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.01 Other | | 0.8148 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45606 ave 45606 max 45606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45606 Ave neighs/atom = 393.155 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236783 -334.49472 -334.49472 -21.76886 31.944305 -23.091362 -74.159522 -334.49472 0 236800 -334.49474 -334.49474 0.18980937 -1.4746243 -4.0901449 6.1341973 -334.49474 0 236900 -334.49475 -334.49475 0.93953549 -0.50067271 4.3915174 -1.0722382 -334.49475 0 237000 -334.49475 -334.49475 0.084109841 0.46315859 -0.1202251 -0.090603966 -334.49475 0 237100 -334.49475 -334.49475 0.042777994 -0.21379532 0.11946361 0.22266569 -334.49475 0 237165 -334.49475 -334.49475 -0.0021838169 -0.078202885 0.015533449 0.056117985 -334.49475 0 Loop time of 10.8631 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.494720591 -334.494751284 -334.494751284 Force two-norm initial, final = 0.102568 0.000122061 Force max component initial, final = 0.0885798 9.3404e-05 Final line search alpha, max atom move = 1 9.3404e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.049 | 10.049 | 10.049 | 0.0 | 92.50 Neigh | 0.067083 | 0.067083 | 0.067083 | 0.0 | 0.62 Comm | 0.21468 | 0.21468 | 0.21468 | 0.0 | 1.98 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.01 Other | | 0.5316 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45618 ave 45618 max 45618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45618 Ave neighs/atom = 393.259 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 : 237165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237165 -334.51848 -334.51848 -24.624609 127.91284 -64.05598 -137.73069 -334.51848 0 237200 -334.51864 -334.51864 -0.69238322 -1.7271799 -1.4608755 1.1109057 -334.51864 0 237300 -334.51865 -334.51865 0.45745092 0.25819723 0.52399026 0.59016527 -334.51865 0 237400 -334.51865 -334.51865 -0.025129599 0.12521616 0.018047777 -0.21865273 -334.51865 0 237500 -334.51865 -334.51865 -0.19403352 -0.09938601 -0.17337888 -0.30933568 -334.51865 0 237600 -334.51865 -334.51865 -0.038934593 -0.048497239 0.15603941 -0.22434595 -334.51865 0 237700 -334.51865 -334.51865 -0.007837254 -0.0058341946 -0.0089401395 -0.0087374277 -334.51865 0 237800 -334.51865 -334.51865 -0.0094798784 -0.0049489091 0.0041858196 -0.027676546 -334.51865 0 237823 -334.51865 -334.51865 0.0022129916 0.013710187 -0.010553819 0.0034826065 -334.51865 0 Loop time of 18.4335 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.518477808 -334.518653374 -334.518653374 Force two-norm initial, final = 0.243136 2.19912e-05 Force max component initial, final = 0.164507 1.63733e-05 Final line search alpha, max atom move = 1 1.63733e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.062 | 17.062 | 17.062 | 0.0 | 92.56 Neigh | 0.037918 | 0.037918 | 0.037918 | 0.0 | 0.21 Comm | 0.37058 | 0.37058 | 0.37058 | 0.0 | 2.01 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.021747 | 0.021747 | 0.021747 | 0.0 | 0.12 Other | | 0.9405 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45662 ave 45662 max 45662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45662 Ave neighs/atom = 393.638 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 : 237823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237823 -334.55644 -334.55644 -54.478332 192.26055 -104.54582 -251.14972 -334.55644 0 237900 -334.55689 -334.55689 -7.995712 9.0683572 -2.7458613 -30.309632 -334.55689 0 238000 -334.5569 -334.5569 -0.38597188 0.039128534 -0.96152643 -0.23551776 -334.5569 0 238100 -334.5569 -334.5569 0.048574843 0.12041134 -0.017728506 0.043041698 -334.5569 0 238200 -334.5569 -334.5569 -0.00014777115 0.0026558969 -0.0015641564 -0.001535054 -334.5569 0 238255 -334.5569 -334.5569 -2.3193104e-06 0.00029436795 -0.0032278055 0.0029264796 -334.5569 0 Loop time of 12.7948 on 1 procs for 432 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 = -334.55643579 -334.556902282 -334.556902282 Force two-norm initial, final = 0.406872 5.3246e-06 Force max component initial, final = 0.299964 3.85522e-06 Final line search alpha, max atom move = 1 3.85522e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.463 | 11.463 | 11.463 | 0.0 | 89.59 Neigh | 0.52202 | 0.52202 | 0.52202 | 0.0 | 4.08 Comm | 0.23538 | 0.23538 | 0.23538 | 0.0 | 1.84 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.01 Other | | 0.5729 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45875 ave 45875 max 45875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45875 Ave neighs/atom = 395.474 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 : 238255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238255 -334.60591 -334.60591 -61.260761 269.48367 -138.92164 -314.34432 -334.60591 0 238300 -334.60665 -334.60665 -0.59468468 -0.79529142 4.072297 -5.0610596 -334.60665 0 238400 -334.60669 -334.60669 -1.8913165 -2.7419792 -0.46961939 -2.4623511 -334.60669 0 238500 -334.60669 -334.60669 -0.50760779 -0.99743144 0.572536 -1.0979279 -334.60669 0 238600 -334.60669 -334.60669 -0.27520692 -0.019242101 -0.66522618 -0.14115248 -334.60669 0 238700 -334.60669 -334.60669 0.0049004316 -0.037202906 0.03294857 0.018955631 -334.60669 0 238800 -334.60669 -334.60669 0.00047049817 -0.0053066776 0.0018587727 0.0048593995 -334.60669 0 238900 -334.60669 -334.60669 3.9550434e-05 -0.00011555156 -8.7324073e-06 0.00024293526 -334.60669 0 238954 -334.60669 -334.60669 1.2269933e-06 3.2143634e-07 4.5272188e-06 -1.1676754e-06 -334.60669 0 Loop time of 20.7873 on 1 procs for 699 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 = -334.60591157 -334.60669066 -334.60669066 Force two-norm initial, final = 0.53303 1.56287e-08 Force max component initial, final = 0.375411 5.40691e-09 Final line search alpha, max atom move = 1 5.40691e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.087 | 19.087 | 19.087 | 0.0 | 91.82 Neigh | 0.6623 | 0.6623 | 0.6623 | 0.0 | 3.19 Comm | 0.1793 | 0.1793 | 0.1793 | 0.0 | 0.86 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.021952 | 0.021952 | 0.021952 | 0.0 | 0.11 Other | | 0.8363 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45915 ave 45915 max 45915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45915 Ave neighs/atom = 395.819 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238954 -334.66349 -334.66349 -62.163789 331.80818 -166.35044 -351.9491 -334.66349 0 239000 -334.66447 -334.66447 0.57203065 -12.735616 -4.5382686 18.989977 -334.66447 0 239100 -334.66452 -334.66452 -0.72916612 -1.2244434 -0.40003752 -0.56301748 -334.66452 0 239200 -334.66452 -334.66452 -0.20218459 0.5743127 -0.65363359 -0.52723287 -334.66452 0 239300 -334.66452 -334.66452 0.43894964 0.30112418 1.1253514 -0.10962666 -334.66452 0 239400 -334.66452 -334.66452 -0.0097217504 -0.024107645 0.017087225 -0.022144831 -334.66452 0 239500 -334.66452 -334.66452 0.017401347 0.015670331 0.021904273 0.014629438 -334.66452 0 239600 -334.66452 -334.66452 -0.0055966444 0.0024175921 -0.016268762 -0.0029387638 -334.66452 0 239700 -334.66452 -334.66452 -0.00051863478 -0.00092774893 -0.0001016126 -0.0005265428 -334.66452 0 239800 -334.66452 -334.66452 1.4883483e-07 1.4774528e-07 1.4932721e-07 1.49432e-07 -334.66452 0 239896 -334.66452 -334.66452 2.2936812e-10 8.9526499e-10 3.5043647e-09 -3.7115254e-09 -334.66452 0 Loop time of 28.0544 on 1 procs for 942 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 = -334.663486892 -334.664524158 -334.664524158 Force two-norm initial, final = 0.623789 1.06196e-11 Force max component initial, final = 0.420281 4.43266e-12 Final line search alpha, max atom move = 1 4.43266e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.677 | 25.677 | 25.677 | 0.0 | 91.53 Neigh | 0.42523 | 0.42523 | 0.42523 | 0.0 | 1.52 Comm | 0.41835 | 0.41835 | 0.41835 | 0.0 | 1.49 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.002054 | 0.002054 | 0.002054 | 0.0 | 0.01 Other | | 1.531 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45938 ave 45938 max 45938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45938 Ave neighs/atom = 396.017 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239896 -334.72444 -334.72444 -71.007563 355.93795 -192.15719 -376.80345 -334.72444 0 239900 -334.72521 -334.72521 27.721783 37.558625 -82.749166 128.35589 -334.72521 0 240000 -334.7256 -334.7256 -4.7797725 -6.0956118 -27.767418 19.523712 -334.7256 0 240100 -334.72563 -334.72563 -1.7243856 -1.3188437 1.81928 -5.6735932 -334.72563 0 240200 -334.72563 -334.72563 -0.097935475 -0.87823208 -0.19135426 0.77577991 -334.72563 0 240300 -334.72563 -334.72563 0.09403948 -0.21481483 0.18697874 0.30995453 -334.72563 0 240400 -334.72563 -334.72563 0.11657125 0.16085273 0.064345046 0.12451599 -334.72563 0 240500 -334.72563 -334.72563 0.086733923 0.083843131 -0.066582698 0.24294134 -334.72563 0 240600 -334.72563 -334.72563 0.017780605 0.20238008 -0.39268612 0.24364786 -334.72563 0 240700 -334.72563 -334.72563 -0.0063063365 -0.054829351 -0.027046367 0.062956708 -334.72563 0 240800 -334.72563 -334.72563 -0.0090369383 -0.0086178062 -0.015657731 -0.0028352778 -334.72563 0 240900 -334.72563 -334.72563 -0.0006401766 0.00030227062 0.00012230178 -0.0023451022 -334.72563 0 240970 -334.72563 -334.72563 -6.2542341e-06 -0.0004197936 -0.00037504224 0.00077607314 -334.72563 0 Loop time of 31.4315 on 1 procs for 1074 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 = -334.724443126 -334.725634377 -334.725634377 Force two-norm initial, final = 0.673463 1.15302e-06 Force max component initial, final = 0.449916 9.26775e-07 Final line search alpha, max atom move = 1 9.26775e-07 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.484 | 28.484 | 28.484 | 0.0 | 90.62 Neigh | 1.1939 | 1.1939 | 1.1939 | 0.0 | 3.80 Comm | 0.63502 | 0.63502 | 0.63502 | 0.0 | 2.02 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.022757 | 0.022757 | 0.022757 | 0.0 | 0.07 Other | | 1.096 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45987 ave 45987 max 45987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45987 Ave neighs/atom = 396.44 Neighbor list builds = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240970 -334.78293 -334.78293 -65.888002 373.82033 -218.79431 -352.69002 -334.78293 0 241000 -334.78395 -334.78395 8.6269781 13.09273 8.0055653 4.7826389 -334.78395 0 241100 -334.78404 -334.78404 3.1442508 2.59741 1.2578721 5.5774702 -334.78404 0 241200 -334.78404 -334.78404 0.48802997 0.60164654 0.21583089 0.64661247 -334.78404 0 241300 -334.78404 -334.78404 0.034157275 0.04826053 0.010374454 0.04383684 -334.78404 0 241400 -334.78404 -334.78404 0.001707954 0.0013538716 0.0021168994 0.0016530912 -334.78404 0 241500 -334.78404 -334.78404 2.1069366e-05 2.0988029e-05 1.8000575e-05 2.4219494e-05 -334.78404 0 241600 -334.78404 -334.78404 -2.2735402e-08 -1.9016936e-08 -2.1055467e-08 -2.8133804e-08 -334.78404 0 241617 -334.78404 -334.78404 1.2246233e-09 3.4238833e-09 -6.9350493e-09 7.1850358e-09 -334.78404 0 Loop time of 18.5287 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 = -334.782932981 -334.784038475 -334.784038475 Force two-norm initial, final = 0.678912 3.1539e-11 Force max component initial, final = 0.446305 8.57933e-12 Final line search alpha, max atom move = 1 8.57933e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.894 | 16.894 | 16.894 | 0.0 | 91.18 Neigh | 0.41819 | 0.41819 | 0.41819 | 0.0 | 2.26 Comm | 0.32443 | 0.32443 | 0.32443 | 0.0 | 1.75 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.01 Other | | 0.8902 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46187 ave 46187 max 46187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46187 Ave neighs/atom = 398.164 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 : 241617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241617 -334.83174 -334.83174 -62.06659 364.40683 -243.44864 -307.15796 -334.83174 0 241700 -334.83257 -334.83257 0.93359159 -6.0327962 -3.1297408 11.963312 -334.83257 0 241800 -334.83258 -334.83258 0.36488571 0.77597255 -0.51086278 0.82954738 -334.83258 0 241900 -334.83258 -334.83258 -0.34544896 -0.96849037 0.17120025 -0.23905676 -334.83258 0 242000 -334.83258 -334.83258 0.013733238 0.06566221 -0.015087488 -0.0093750091 -334.83258 0 242100 -334.83258 -334.83258 -0.0015946864 -0.0015539393 -0.0015910988 -0.0016390211 -334.83258 0 242186 -334.83258 -334.83258 0.0003331312 0.00051368786 0.00037741275 0.00010829299 -334.83258 0 Loop time of 16.4696 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 = -334.831740779 -334.832583799 -334.832583799 Force two-norm initial, final = 0.647761 7.7923e-07 Force max component initial, final = 0.435024 6.12955e-07 Final line search alpha, max atom move = 1 6.12955e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.077 | 15.077 | 15.077 | 0.0 | 91.55 Neigh | 0.55331 | 0.55331 | 0.55331 | 0.0 | 3.36 Comm | 0.20948 | 0.20948 | 0.20948 | 0.0 | 1.27 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.01 Other | | 0.6282 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46199 ave 46199 max 46199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46199 Ave neighs/atom = 398.267 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 : 242186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242186 -334.86363 -334.86363 -41.056601 328.39289 -248.68626 -202.87643 -334.86363 0 242200 -334.86399 -334.86399 -25.196303 48.035361 -25.034582 -98.589687 -334.86399 0 242300 -334.86405 -334.86405 3.213904 -0.21178698 -1.1831047 11.036604 -334.86405 0 242400 -334.86406 -334.86406 -0.06808771 0.1414005 1.6130963 -1.9587599 -334.86406 0 242500 -334.86406 -334.86406 0.072063369 1.4649622 -0.46363217 -0.78513993 -334.86406 0 242600 -334.86406 -334.86406 -0.057006427 0.01427799 -0.0010664257 -0.18423084 -334.86406 0 242700 -334.86406 -334.86406 0.14145346 0.32931225 0.17220166 -0.077153532 -334.86406 0 242800 -334.86406 -334.86406 0.0042964245 0.0095084146 0.010218129 -0.0068372696 -334.86406 0 242900 -334.86406 -334.86406 -0.0021788162 0.0006636843 -0.0079152645 0.0007151316 -334.86406 0 243000 -334.86406 -334.86406 4.0010452e-05 -4.0010864e-05 -2.1762298e-05 0.00018180452 -334.86406 0 243011 -334.86406 -334.86406 -1.3790123e-05 -4.5086398e-05 2.1001942e-05 -1.7285913e-05 -334.86406 0 Loop time of 23.8538 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 = -334.863629625 -334.864061517 -334.864061517 Force two-norm initial, final = 0.552712 6.46236e-08 Force max component initial, final = 0.391996 5.37975e-08 Final line search alpha, max atom move = 1 5.37975e-08 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.522 | 21.522 | 21.522 | 0.0 | 90.22 Neigh | 0.69765 | 0.69765 | 0.69765 | 0.0 | 2.92 Comm | 0.42681 | 0.42681 | 0.42681 | 0.0 | 1.79 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0018363 | 0.0018363 | 0.0018363 | 0.0 | 0.01 Other | | 1.205 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46231 ave 46231 max 46231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46231 Ave neighs/atom = 398.543 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 : 243011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243011 -334.87213 -334.87213 -16.30133 266.34642 -243.57991 -71.670504 -334.87213 0 243100 -334.87225 -334.87225 -0.14900597 5.1130337 -1.0273709 -4.5326808 -334.87225 0 243200 -334.87225 -334.87225 -0.17928563 -0.71208445 -0.20730077 0.38152833 -334.87225 0 243300 -334.87225 -334.87225 -0.89339218 -2.014982 -0.71395279 0.048758269 -334.87225 0 243400 -334.87225 -334.87225 0.010639077 0.016838541 0.019585193 -0.0045065037 -334.87225 0 243500 -334.87225 -334.87225 0.023105984 0.030078232 0.029127119 0.010112601 -334.87225 0 243600 -334.87225 -334.87225 1.2896603e-05 1.9352288e-05 1.5611937e-05 3.725583e-06 -334.87225 0 243700 -334.87225 -334.87225 3.8462072e-07 5.278103e-07 4.2281424e-07 2.0323764e-07 -334.87225 0 243793 -334.87225 -334.87225 -4.4579069e-08 -3.869611e-08 -4.2539287e-08 -5.2501809e-08 -334.87225 0 Loop time of 22.0559 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 = -334.872130351 -334.872250862 -334.872250862 Force two-norm initial, final = 0.439927 9.55441e-11 Force max component initial, final = 0.317914 6.26683e-11 Final line search alpha, max atom move = 1 6.26683e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.445 | 20.445 | 20.445 | 0.0 | 92.70 Neigh | 0.058648 | 0.058648 | 0.058648 | 0.0 | 0.27 Comm | 0.3188 | 0.3188 | 0.3188 | 0.0 | 1.45 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.00 Modify | 0.001684 | 0.001684 | 0.001684 | 0.0 | 0.01 Other | | 1.232 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46219 ave 46219 max 46219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46219 Ave neighs/atom = 398.44 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 : 243793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243793 -334.85255 -334.85255 22.643974 184.70201 -230.76501 113.99492 -334.85255 0 243800 -334.85268 -334.85268 -5.0902927 -20.389504 -8.8984787 14.017105 -334.85268 0 243900 -334.85272 -334.85272 -0.43091129 1.5311794 -2.1417675 -0.68214579 -334.85272 0 244000 -334.85272 -334.85272 0.30351916 1.8122595 0.27941163 -1.1811137 -334.85272 0 244100 -334.85272 -334.85272 -0.14089905 0.92358353 -1.0846474 -0.26163328 -334.85272 0 244188 -334.85272 -334.85272 -0.014259035 -0.022484972 -0.012057009 -0.0082351251 -334.85272 0 Loop time of 11.3146 on 1 procs for 395 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.852546798 -334.852721495 -334.852721495 Force two-norm initial, final = 0.380975 6.57653e-05 Force max component initial, final = 0.275437 2.68337e-05 Final line search alpha, max atom move = 1 2.68337e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.433 | 10.433 | 10.433 | 0.0 | 92.21 Neigh | 0.18525 | 0.18525 | 0.18525 | 0.0 | 1.64 Comm | 0.22455 | 0.22455 | 0.22455 | 0.0 | 1.98 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.01 Other | | 0.4707 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46184 ave 46184 max 46184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46184 Ave neighs/atom = 398.138 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 : 244188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244188 -334.80336 -334.80336 48.164692 65.56978 -204.60717 283.53146 -334.80336 0 244200 -334.80396 -334.80396 -18.68802 -30.185554 72.927525 -98.806032 -334.80396 0 244300 -334.8041 -334.8041 -0.50388821 0.7634405 -0.60974539 -1.6653597 -334.8041 0 244400 -334.8041 -334.8041 1.2541736 2.7735734 -0.82912344 1.8180708 -334.8041 0 244500 -334.8041 -334.8041 -0.66079475 -0.97342698 0.43258082 -1.4415381 -334.8041 0 244600 -334.8041 -334.8041 0.056395127 0.016199045 0.067819645 0.085166693 -334.8041 0 244700 -334.8041 -334.8041 -0.029368243 -0.04007217 -0.027922191 -0.020110367 -334.8041 0 244800 -334.8041 -334.8041 -0.0062609713 -0.0058956842 -0.005999562 -0.0068876677 -334.8041 0 244816 -334.8041 -334.8041 -0.0044558638 -0.0019796393 -0.0060962344 -0.0052917178 -334.8041 0 Loop time of 17.9452 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.80335764 -334.80410436 -334.80410436 Force two-norm initial, final = 0.43877 1.18338e-05 Force max component initial, final = 0.338429 7.27837e-06 Final line search alpha, max atom move = 1 7.27837e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.786 | 16.786 | 16.786 | 0.0 | 93.54 Neigh | 0.3228 | 0.3228 | 0.3228 | 0.0 | 1.80 Comm | 0.22324 | 0.22324 | 0.22324 | 0.0 | 1.24 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.01 Other | | 0.6118 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46194 ave 46194 max 46194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46194 Ave neighs/atom = 398.224 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 : 244816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244816 -334.72622 -334.72622 79.875061 -39.94522 -179.1873 458.7577 -334.72622 0 244900 -334.72796 -334.72796 -1.4388618 -3.5346854 -0.60627152 -0.17562843 -334.72796 0 245000 -334.72799 -334.72799 -0.0058747352 0.23402245 -0.12568222 -0.12596443 -334.72799 0 245100 -334.72799 -334.72799 0.10824967 0.039029019 0.080929741 0.20479026 -334.72799 0 245200 -334.72799 -334.72799 -0.019721135 -0.14828877 0.29941962 -0.21029426 -334.72799 0 245289 -334.72799 -334.72799 -0.0033469504 -0.0062646358 -0.00070410926 -0.003072106 -334.72799 0 Loop time of 13.828 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 = -334.726218255 -334.7279865 -334.7279865 Force two-norm initial, final = 0.614818 8.74447e-06 Force max component initial, final = 0.547626 7.47958e-06 Final line search alpha, max atom move = 1 7.47958e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.311 | 12.311 | 12.311 | 0.0 | 89.03 Neigh | 0.57645 | 0.57645 | 0.57645 | 0.0 | 4.17 Comm | 0.20173 | 0.20173 | 0.20173 | 0.0 | 1.46 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.017326 | 0.017326 | 0.017326 | 0.0 | 0.13 Other | | 0.7215 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46162 ave 46162 max 46162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46162 Ave neighs/atom = 397.948 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 : 245289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245289 -334.62611 -334.62611 118.60094 -129.20449 -139.23156 624.23887 -334.62611 0 245300 -334.62843 -334.62843 -46.277241 39.523787 -218.63209 40.276583 -334.62843 0 245400 -334.62914 -334.62914 5.7214175 2.4109245 5.2964539 9.4568742 -334.62914 0 245500 -334.62915 -334.62915 3.3310055 2.099734 3.622711 4.2705716 -334.62915 0 245600 -334.62915 -334.62915 -0.098283945 -0.692069 0.26449845 0.13271871 -334.62915 0 245700 -334.62915 -334.62915 -0.025388095 -0.11843029 0.020823579 0.02144242 -334.62915 0 245800 -334.62915 -334.62915 -0.011175563 -0.01325258 -0.0069034487 -0.01337066 -334.62915 0 245900 -334.62915 -334.62915 0.0031271162 -0.0091184344 0.005705249 0.012794534 -334.62915 0 245950 -334.62915 -334.62915 0.0078564529 0.0090253004 0.0076822755 0.0068617829 -334.62915 0 Loop time of 19.2781 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 = -334.626107629 -334.629149834 -334.629149834 Force two-norm initial, final = 0.811596 1.65031e-05 Force max component initial, final = 0.745255 1.07786e-05 Final line search alpha, max atom move = 1 1.07786e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.498 | 17.498 | 17.498 | 0.0 | 90.77 Neigh | 0.5849 | 0.5849 | 0.5849 | 0.0 | 3.03 Comm | 0.29593 | 0.29593 | 0.29593 | 0.0 | 1.54 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 0.01 Other | | 0.8973 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46144 ave 46144 max 46144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46144 Ave neighs/atom = 397.793 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 : 245950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245950 -334.51024 -334.51024 149.21891 -199.57189 -103.15095 750.37959 -334.51024 0 246000 -334.51426 -334.51426 -9.4850027 -8.1073682 -12.231808 -8.1158324 -334.51426 0 246100 -334.51443 -334.51443 -3.5021915 2.3451162 -1.5197702 -11.331921 -334.51443 0 246200 -334.51444 -334.51444 3.2560606 4.3431172 4.0878807 1.3371839 -334.51444 0 246300 -334.51444 -334.51444 -0.170145 0.74906471 -1.3265346 0.067034891 -334.51444 0 246400 -334.51444 -334.51444 -0.1041486 -0.0094441734 -0.18189219 -0.12110945 -334.51444 0 246500 -334.51444 -334.51444 0.02448364 0.0069309631 0.0044358187 0.062084139 -334.51444 0 246600 -334.51444 -334.51444 -0.00056966878 -0.0027530169 -0.00096286829 0.0020068788 -334.51444 0 246626 -334.51444 -334.51444 0.00093664729 -0.002884078 0.00075261401 0.0049414059 -334.51444 0 Loop time of 19.6267 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.510243456 -334.514440308 -334.514440308 Force two-norm initial, final = 0.972748 7.10433e-06 Force max component initial, final = 0.896015 5.89917e-06 Final line search alpha, max atom move = 1 5.89917e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.849 | 17.849 | 17.849 | 0.0 | 90.94 Neigh | 0.51416 | 0.51416 | 0.51416 | 0.0 | 2.62 Comm | 0.21103 | 0.21103 | 0.21103 | 0.0 | 1.08 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0014944 | 0.0014944 | 0.0014944 | 0.0 | 0.01 Other | | 1.051 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46272 ave 46272 max 46272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46272 Ave neighs/atom = 398.897 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 : 246626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246626 -334.38642 -334.38642 168.72236 -267.94815 -74.55125 848.66649 -334.38642 0 246700 -334.39124 -334.39124 0.73431752 -6.8850916 10.353353 -1.2653086 -334.39124 0 246800 -334.39131 -334.39131 -0.60363808 -3.7593893 -0.077176974 2.025652 -334.39131 0 246900 -334.39131 -334.39131 -0.18596743 -0.79895851 0.47357239 -0.23251618 -334.39131 0 247000 -334.39131 -334.39131 -0.020428047 0.091228552 0.10322596 -0.25573865 -334.39131 0 247100 -334.39131 -334.39131 -0.0011423908 -0.0029308109 -0.0030381567 0.0025417953 -334.39131 0 247124 -334.39131 -334.39131 -3.5957065e-05 -2.9470296e-05 -0.0001201264 4.1725501e-05 -334.39131 0 Loop time of 14.5215 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 = -334.386422385 -334.391307846 -334.391307846 Force two-norm initial, final = 1.10517 6.39338e-07 Force max component initial, final = 1.01362 1.43508e-07 Final line search alpha, max atom move = 1 1.43508e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.926 | 12.926 | 12.926 | 0.0 | 89.01 Neigh | 0.58297 | 0.58297 | 0.58297 | 0.0 | 4.01 Comm | 0.27332 | 0.27332 | 0.27332 | 0.0 | 1.88 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.01 Other | | 0.7381 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46282 ave 46282 max 46282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46282 Ave neighs/atom = 398.983 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 : 247124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247124 -334.26193 -334.26193 166.53417 -300.69099 -54.519218 854.81272 -334.26193 0 247200 -334.26669 -334.26669 14.389115 -0.66631095 20.428298 23.405357 -334.26669 0 247300 -334.26686 -334.26686 -3.6721641 -1.2651259 -9.1717694 -0.57959707 -334.26686 0 247400 -334.26687 -334.26687 0.058339096 -0.043303187 -0.37326645 0.59158692 -334.26687 0 247500 -334.26687 -334.26687 0.41462268 0.60189868 0.14794831 0.49402104 -334.26687 0 247600 -334.26687 -334.26687 -0.017497795 -0.0014129143 -0.030689473 -0.020390998 -334.26687 0 247699 -334.26687 -334.26687 0.0015919004 -0.0011614571 0.0015191677 0.0044179907 -334.26687 0 Loop time of 16.8266 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 = -334.261927573 -334.266867224 -334.266867224 Force two-norm initial, final = 1.12361 5.79136e-06 Force max component initial, final = 1.02124 5.27703e-06 Final line search alpha, max atom move = 1 5.27703e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.768 | 14.768 | 14.768 | 0.0 | 87.76 Neigh | 0.98254 | 0.98254 | 0.98254 | 0.0 | 5.84 Comm | 0.246 | 0.246 | 0.246 | 0.0 | 1.46 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.021561 | 0.021561 | 0.021561 | 0.0 | 0.13 Other | | 0.8087 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46244 ave 46244 max 46244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46244 Ave neighs/atom = 398.655 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 : 247699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247699 -334.14296 -334.14296 169.08199 -297.5722 -29.974244 834.79242 -334.14296 0 247700 -334.14333 -334.14333 -118.08756 -145.26512 -70.196125 -138.80145 -334.14333 0 247800 -334.14751 -334.14751 -1.3458631 -5.6946634 -6.0539782 7.7110523 -334.14751 0 247900 -334.14752 -334.14752 -1.2737487 -1.3238885 -2.6080069 0.11064932 -334.14752 0 248000 -334.14752 -334.14752 -0.076922616 0.042271715 -0.50474465 0.23170508 -334.14752 0 248100 -334.14752 -334.14752 -0.028331482 -0.099223945 0.06850296 -0.054273461 -334.14752 0 248200 -334.14752 -334.14752 -0.0025985015 -0.0019645269 -0.0049752175 -0.0008557603 -334.14752 0 248300 -334.14752 -334.14752 2.1074333e-06 -0.00010558306 8.9404215e-05 2.2501148e-05 -334.14752 0 248370 -334.14752 -334.14752 -1.3881709e-07 -1.7512294e-07 -7.4811275e-08 -1.6651707e-07 -334.14752 0 Loop time of 19.3662 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 = -334.142964355 -334.147521586 -334.147521586 Force two-norm initial, final = 1.09709 6.14533e-10 Force max component initial, final = 0.99759 2.09385e-10 Final line search alpha, max atom move = 1 2.09385e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.724 | 17.724 | 17.724 | 0.0 | 91.52 Neigh | 0.5548 | 0.5548 | 0.5548 | 0.0 | 2.86 Comm | 0.31564 | 0.31564 | 0.31564 | 0.0 | 1.63 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.001498 | 0.001498 | 0.001498 | 0.0 | 0.01 Other | | 0.7703 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46184 ave 46184 max 46184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46184 Ave neighs/atom = 398.138 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 : 248370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248370 -334.03429 -334.03429 154.7894 -301.39152 -17.611592 783.37132 -334.03429 0 248400 -334.0379 -334.0379 5.8991175 -56.464575 102.19817 -28.036243 -334.0379 0 248500 -334.03813 -334.03813 1.3094251 6.5949947 -1.1950698 -1.4716495 -334.03813 0 248600 -334.03813 -334.03813 0.30753469 1.3408087 -1.1806462 0.76244153 -334.03813 0 248700 -334.03813 -334.03813 -0.0095314253 0.26813415 -0.058004078 -0.23872435 -334.03813 0 248800 -334.03813 -334.03813 -0.0020565949 0.10145014 -0.044084106 -0.063535814 -334.03813 0 248900 -334.03813 -334.03813 -0.0076902346 -0.0086225864 -0.0091382715 -0.0053098457 -334.03813 0 249000 -334.03813 -334.03813 2.3850181e-05 -4.4489343e-05 -1.7340866e-05 0.00013338075 -334.03813 0 249067 -334.03813 -334.03813 1.2332372e-05 3.8593403e-05 1.4334479e-05 -1.5930765e-05 -334.03813 0 Loop time of 20.1107 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 = -334.034289176 -334.03813338 -334.03813338 Force two-norm initial, final = 1.03699 5.6725e-08 Force max component initial, final = 0.936405 4.61552e-08 Final line search alpha, max atom move = 1 4.61552e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.228 | 18.228 | 18.228 | 0.0 | 90.64 Neigh | 0.48828 | 0.48828 | 0.48828 | 0.0 | 2.43 Comm | 0.44875 | 0.44875 | 0.44875 | 0.0 | 2.23 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.01 Other | | 0.9434 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46101 ave 46101 max 46101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46101 Ave neighs/atom = 397.422 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 : 249067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249067 -333.93939 -333.93939 133.82339 -275.26824 -14.42044 691.15885 -333.93939 0 249100 -333.9422 -333.9422 -2.0441828 8.8172121 -14.993858 0.044097736 -333.9422 0 249200 -333.94236 -333.94236 -25.618713 -26.679618 -23.859889 -26.316633 -333.94236 0 249300 -333.94237 -333.94237 0.77889559 -0.32013507 2.9580334 -0.30121156 -333.94237 0 249400 -333.94237 -333.94237 -0.7256588 -0.46944915 -0.25351319 -1.4540141 -333.94237 0 249500 -333.94237 -333.94237 0.12051523 0.038285152 -0.3287799 0.65204045 -333.94237 0 249600 -333.94237 -333.94237 -0.28627963 -0.58254184 -0.29165143 0.015354392 -333.94237 0 249700 -333.94237 -333.94237 0.0062188207 -0.016766624 -0.050731517 0.086154603 -333.94237 0 249800 -333.94237 -333.94237 0.0020581671 0.0025738476 0.00065298438 0.0029476694 -333.94237 0 249900 -333.94237 -333.94237 1.8843876e-05 1.8379409e-05 4.6198305e-06 3.3532388e-05 -333.94237 0 249957 -333.94237 -333.94237 -9.5762399e-06 -6.9875935e-06 -4.6625694e-06 -1.7078557e-05 -333.94237 0 Loop time of 25.7913 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 = -333.939394532 -333.942372143 -333.942372143 Force two-norm initial, final = 0.91848 3.21222e-08 Force max component initial, final = 0.826389 2.04175e-08 Final line search alpha, max atom move = 1 2.04175e-08 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.118 | 23.118 | 23.118 | 0.0 | 89.63 Neigh | 1.0506 | 1.0506 | 1.0506 | 0.0 | 4.07 Comm | 0.40956 | 0.40956 | 0.40956 | 0.0 | 1.59 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.0019743 | 0.0019743 | 0.0019743 | 0.0 | 0.01 Other | | 1.211 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46073 ave 46073 max 46073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46073 Ave neighs/atom = 397.181 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 : 249957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249957 -333.86101 -333.86101 103.63976 -237.55153 -10.765158 559.23597 -333.86101 0 250000 -333.86292 -333.86292 -0.074596918 -27.880896 -11.786224 39.443329 -333.86292 0 250100 -333.863 -333.863 0.92120666 1.8877918 0.19819598 0.67763222 -333.863 0 250200 -333.863 -333.863 0.39410979 1.7739796 -1.7629582 1.171308 -333.863 0 250300 -333.863 -333.863 0.091668224 0.027404664 0.35366543 -0.10606542 -333.863 0 250400 -333.863 -333.863 0.29907244 0.42895758 0.3075882 0.16067154 -333.863 0 250500 -333.863 -333.863 -0.0020784487 0.090148111 0.0085205574 -0.10490401 -333.863 0 250600 -333.863 -333.863 -0.0050578053 0.037724296 0.044628319 -0.09752603 -333.863 0 250700 -333.863 -333.863 -0.0043899379 0.013993616 -0.021171331 -0.005992099 -333.863 0 250733 -333.863 -333.863 2.8801631e-06 -0.00016394364 -0.00015921323 0.00033179736 -333.863 0 Loop time of 22.2434 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 = -333.861006676 -333.862997917 -333.862997917 Force two-norm initial, final = 0.750821 1.53415e-06 Force max component initial, final = 0.668812 3.98465e-07 Final line search alpha, max atom move = 1 3.98465e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.325 | 20.325 | 20.325 | 0.0 | 91.38 Neigh | 0.66289 | 0.66289 | 0.66289 | 0.0 | 2.98 Comm | 0.32412 | 0.32412 | 0.32412 | 0.0 | 1.46 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.022123 | 0.022123 | 0.022123 | 0.0 | 0.10 Other | | 0.909 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46052 ave 46052 max 46052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46052 Ave neighs/atom = 397 Neighbor list builds = 69 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 : 250733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250733 -333.80085 -333.80085 80.962563 -193.55709 1.852923 434.59186 -333.80085 0 250800 -333.802 -333.802 3.2119925 25.817697 -0.95261532 -15.229104 -333.802 0 250900 -333.80203 -333.80203 -1.3911905 -0.22122245 -2.1515249 -1.8008241 -333.80203 0 251000 -333.80203 -333.80203 -1.9069109 -1.5056175 -2.6906106 -1.5245045 -333.80203 0 251100 -333.80203 -333.80203 0.047501037 0.023315205 0.093170541 0.026017366 -333.80203 0 251200 -333.80203 -333.80203 7.8297829e-05 0.00013213461 -0.00033651698 0.00043927586 -333.80203 0 251300 -333.80203 -333.80203 2.6606738e-07 -6.0180986e-06 4.4345847e-06 2.3817161e-06 -333.80203 0 251400 -333.80203 -333.80203 -4.5882215e-08 -4.8683155e-08 -4.2072149e-08 -4.6891342e-08 -333.80203 0 251500 -333.80203 -333.80203 9.4300194e-09 6.734729e-09 5.1989055e-08 -3.0433726e-08 -333.80203 0 251538 -333.80203 -333.80203 -2.4239145e-09 -6.6510849e-09 -2.7826527e-09 2.1619941e-09 -333.80203 0 Loop time of 23.0508 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 = -333.800848275 -333.802025981 -333.802025981 Force two-norm initial, final = 0.587214 1.15947e-11 Force max component initial, final = 0.519842 7.95795e-12 Final line search alpha, max atom move = 1 7.95795e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.107 | 21.107 | 21.107 | 0.0 | 91.57 Neigh | 0.62293 | 0.62293 | 0.62293 | 0.0 | 2.70 Comm | 0.38239 | 0.38239 | 0.38239 | 0.0 | 1.66 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.01 Other | | 0.9364 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46044 ave 46044 max 46044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46044 Ave neighs/atom = 396.931 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 : 251538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251538 -333.76025 -333.76025 58.185641 -131.23218 11.09687 294.69223 -333.76025 0 251600 -333.76078 -333.76078 -6.836967 -5.6732585 -6.6928601 -8.1447822 -333.76078 0 251700 -333.76079 -333.76079 1.5242435 1.250542 0.047480836 3.2747076 -333.76079 0 251800 -333.7608 -333.7608 -0.059322699 -1.4704652 0.52947889 0.76301825 -333.7608 0 251900 -333.7608 -333.7608 0.0062243066 0.12087936 -0.1767255 0.074519061 -333.7608 0 251962 -333.7608 -333.7608 0.0064244502 0.013016754 0.015850063 -0.009593467 -333.7608 0 Loop time of 12.2165 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 = -333.76024542 -333.760795049 -333.760795049 Force two-norm initial, final = 0.398455 2.79097e-05 Force max component initial, final = 0.35255 1.89632e-05 Final line search alpha, max atom move = 1 1.89632e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.049 | 11.049 | 11.049 | 0.0 | 90.44 Neigh | 0.38715 | 0.38715 | 0.38715 | 0.0 | 3.17 Comm | 0.17602 | 0.17602 | 0.17602 | 0.0 | 1.44 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.01 Other | | 0.6031 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46052 ave 46052 max 46052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46052 Ave neighs/atom = 397 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251962 -333.74 -333.74 27.454298 -66.606941 1.9597506 147.01008 -333.74 0 252000 -333.74013 -333.74013 -8.6706107 1.4016446 -23.330741 -4.0827358 -333.74013 0 252100 -333.74014 -333.74014 -0.36424081 0.68795754 -1.1348148 -0.64586515 -333.74014 0 252200 -333.74014 -333.74014 -0.23767805 0.86565383 -0.83599028 -0.7426977 -333.74014 0 252300 -333.74014 -333.74014 -0.29043026 0.22919859 -0.48082065 -0.61966872 -333.74014 0 252400 -333.74014 -333.74014 -0.085309533 -0.095439998 -0.068004379 -0.092484223 -333.74014 0 252500 -333.74014 -333.74014 -0.10765263 -0.0085688855 -0.11868335 -0.19570566 -333.74014 0 252600 -333.74014 -333.74014 -0.0071155519 -0.012588228 0.0031079294 -0.011866357 -333.74014 0 252642 -333.74014 -333.74014 -0.0017800038 -0.00031961494 -0.00026995789 -0.0047504385 -333.74014 0 Loop time of 19.0939 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 = -333.739997103 -333.740138932 -333.740138932 Force two-norm initial, final = 0.199503 1.32119e-05 Force max component initial, final = 0.175892 5.68358e-06 Final line search alpha, max atom move = 1 5.68358e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.791 | 17.791 | 17.791 | 0.0 | 93.18 Neigh | 0.25067 | 0.25067 | 0.25067 | 0.0 | 1.31 Comm | 0.29183 | 0.29183 | 0.29183 | 0.0 | 1.53 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.017801 | 0.017801 | 0.017801 | 0.0 | 0.09 Other | | 0.7424 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46072 ave 46072 max 46072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46072 Ave neighs/atom = 397.172 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252642 -333.74044 -333.74044 -1.9211109 -0.12478848 2.648322 -8.2868662 -333.74044 0 252700 -333.74046 -333.74046 -1.703297 -2.7968156 -0.54324228 -1.7698331 -333.74046 0 252800 -333.74046 -333.74046 0.17428362 -0.24785231 0.97663551 -0.20593235 -333.74046 0 252900 -333.74046 -333.74046 0.046505929 -0.0091051759 0.0078524518 0.14077051 -333.74046 0 253000 -333.74046 -333.74046 0.14760508 0.20493385 0.095082078 0.1427993 -333.74046 0 253100 -333.74046 -333.74046 0.0085056842 -0.0050761586 0.013969723 0.016623488 -333.74046 0 253200 -333.74046 -333.74046 -0.00014765355 -0.00010153852 -0.00021014689 -0.00013127524 -333.74046 0 253292 -333.74046 -333.74046 -5.1435985e-07 -6.453405e-07 -3.4426124e-08 -8.6331293e-07 -333.74046 0 Loop time of 18.1418 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 = -333.740443804 -333.74045754 -333.74045754 Force two-norm initial, final = 0.0177563 2.05824e-09 Force max component initial, final = 0.00991541 1.03297e-09 Final line search alpha, max atom move = 1 1.03297e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.901 | 16.901 | 16.901 | 0.0 | 93.16 Neigh | 0.09025 | 0.09025 | 0.09025 | 0.0 | 0.50 Comm | 0.18555 | 0.18555 | 0.18555 | 0.0 | 1.02 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.01 Other | | 0.9629 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46080 ave 46080 max 46080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46080 Ave neighs/atom = 397.241 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 : 253292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253292 -333.76161 -333.76161 -34.464509 55.174238 -0.29544925 -158.27232 -333.76161 0 253300 -333.76172 -333.76172 -4.0899887 1.2696163 10.184191 -23.723773 -333.76172 0 253400 -333.76176 -333.76176 -0.45149352 0.228784 -4.4564556 2.873191 -333.76176 0 253500 -333.76177 -333.76177 -0.95896211 -0.36119669 -0.87108928 -1.6446004 -333.76177 0 253600 -333.76177 -333.76177 -0.21734155 0.23622187 0.58896576 -1.4772123 -333.76177 0 253700 -333.76177 -333.76177 -0.042746344 -0.030328486 -0.025677838 -0.072232708 -333.76177 0 253800 -333.76177 -333.76177 -0.0047552886 0.0012193731 -0.00049326613 -0.014991973 -333.76177 0 253900 -333.76177 -333.76177 -0.00016829246 0.0038569476 -0.0032355805 -0.0011262445 -333.76177 0 254000 -333.76177 -333.76177 8.5982284e-05 0.00029875352 0.0003471038 -0.00038791047 -333.76177 0 254100 -333.76177 -333.76177 -9.5686765e-07 -1.0899814e-06 -1.0309016e-06 -7.4971998e-07 -333.76177 0 254134 -333.76177 -333.76177 -3.0910728e-08 -4.4510946e-08 2.3699039e-09 -5.0591144e-08 -333.76177 0 Loop time of 23.7018 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 = -333.761609981 -333.761768004 -333.761768004 Force two-norm initial, final = 0.207138 8.19966e-11 Force max component initial, final = 0.189376 6.05343e-11 Final line search alpha, max atom move = 1 6.05343e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.866 | 21.866 | 21.866 | 0.0 | 92.26 Neigh | 0.31664 | 0.31664 | 0.31664 | 0.0 | 1.34 Comm | 0.50869 | 0.50869 | 0.50869 | 0.0 | 2.15 Output | 0.020825 | 0.020825 | 0.020825 | 0.0 | 0.09 Modify | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 0.01 Other | | 0.9873 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 254134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254134 -333.80319 -333.80319 -62.865674 116.39976 -6.2328726 -298.7639 -333.80319 0 254200 -333.80373 -333.80373 3.0013175 2.9285711 2.7742912 3.3010902 -333.80373 0 254300 -333.80375 -333.80375 0.24705057 1.0671876 -0.22249622 -0.1035397 -333.80375 0 254400 -333.80375 -333.80375 0.046045122 -0.077942839 0.19836496 0.01771324 -333.80375 0 254500 -333.80375 -333.80375 -0.10917788 -0.25339957 -0.07751584 0.0033817804 -333.80375 0 254600 -333.80375 -333.80375 0.0007159637 -0.0014734005 0.0043196927 -0.00069840114 -333.80375 0 254675 -333.80375 -333.80375 -3.2242489e-05 -0.00012177929 1.2573563e-05 1.2478264e-05 -333.80375 0 Loop time of 15.6936 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 = -333.803186713 -333.803749426 -333.803749426 Force two-norm initial, final = 0.395955 2.70573e-07 Force max component initial, final = 0.357455 1.45675e-07 Final line search alpha, max atom move = 1 1.45675e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.252 | 14.252 | 14.252 | 0.0 | 90.82 Neigh | 0.38105 | 0.38105 | 0.38105 | 0.0 | 2.43 Comm | 0.22795 | 0.22795 | 0.22795 | 0.0 | 1.45 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.01 Other | | 0.8308 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46125 ave 46125 max 46125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46125 Ave neighs/atom = 397.629 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 : 254675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254675 -333.86422 -333.86422 -78.95384 184.50348 4.0038837 -425.36888 -333.86422 0 254700 -333.86524 -333.86524 27.613437 15.127658 43.826231 23.886422 -333.86524 0 254800 -333.86539 -333.86539 -1.3354255 -1.4836835 0.87091554 -3.3935085 -333.86539 0 254900 -333.86539 -333.86539 -1.1714496 -1.2368384 -1.2542864 -1.0232239 -333.86539 0 255000 -333.86539 -333.86539 -0.47063534 -0.58755043 -0.81765975 -0.0066958527 -333.86539 0 255100 -333.86539 -333.86539 0.0075134448 0.020188833 0.0053990593 -0.0030475583 -333.86539 0 255111 -333.86539 -333.86539 -0.0029707321 0.00034555968 -0.0063683168 -0.0028894391 -333.86539 0 Loop time of 13.1134 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.864215664 -333.865390105 -333.865390105 Force two-norm initial, final = 0.572403 1.42363e-05 Force max component initial, final = 0.508874 7.61778e-06 Final line search alpha, max atom move = 1 7.61778e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.48 | 11.48 | 11.48 | 0.0 | 87.55 Neigh | 0.96889 | 0.96889 | 0.96889 | 0.0 | 7.39 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 0.77 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.01 Other | | 0.5623 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46118 ave 46118 max 46118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46118 Ave neighs/atom = 397.569 Neighbor list builds = 90 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 : 255111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255111 -333.94342 -333.94342 -110.11342 217.22248 6.2542183 -553.81697 -333.94342 0 255200 -333.94537 -333.94537 -3.2791477 4.5979999 -5.9486347 -8.4868081 -333.94537 0 255300 -333.94541 -333.94541 -1.1167757 0.31557205 -2.6086505 -1.0572487 -333.94541 0 255400 -333.94541 -333.94541 -0.56891949 -0.63796942 0.078025876 -1.1468149 -333.94541 0 255500 -333.94541 -333.94541 0.35397167 0.23393555 0.62525582 0.20272363 -333.94541 0 255600 -333.94541 -333.94541 0.0081903772 0.011088036 0.010527114 0.0029559817 -333.94541 0 255700 -333.94541 -333.94541 0.0051968906 0.0072329282 0.0056505947 0.0027071491 -333.94541 0 255800 -333.94541 -333.94541 7.9218965e-05 9.1632125e-05 8.0289316e-05 6.5735454e-05 -333.94541 0 255900 -333.94541 -333.94541 2.5707175e-09 -5.1573657e-09 1.9178066e-08 -6.3085477e-09 -333.94541 0 255980 -333.94541 -333.94541 5.2143098e-09 -2.0097395e-08 9.5448979e-10 3.4785834e-08 -333.94541 0 Loop time of 25.0831 on 1 procs for 869 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.943418666 -333.945408035 -333.945408035 Force two-norm initial, final = 0.73456 4.85444e-11 Force max component initial, final = 0.662442 4.16126e-11 Final line search alpha, max atom move = 1 4.16126e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.901 | 22.901 | 22.901 | 0.0 | 91.30 Neigh | 0.58933 | 0.58933 | 0.58933 | 0.0 | 2.35 Comm | 0.58235 | 0.58235 | 0.58235 | 0.0 | 2.32 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0019526 | 0.0019526 | 0.0019526 | 0.0 | 0.01 Other | | 1.008 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46119 ave 46119 max 46119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46119 Ave neighs/atom = 397.578 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 : 255980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255980 -334.03911 -334.03911 -123.35537 263.23132 13.555781 -646.85323 -334.03911 0 256000 -334.04149 -334.04149 -3.7555691 49.865914 -33.990464 -27.142158 -334.04149 0 256100 -334.04192 -334.04192 -10.536749 -31.007346 -13.896807 13.293905 -334.04192 0 256200 -334.04196 -334.04196 -0.70516344 0.20405031 -0.40561622 -1.9139244 -334.04196 0 256300 -334.04196 -334.04196 0.26582862 0.21403715 0.30056375 0.28288496 -334.04196 0 256400 -334.04196 -334.04196 -0.0080031369 -0.013949026 -0.013538573 0.0034781888 -334.04196 0 256403 -334.04196 -334.04196 -0.0063461496 -0.002985036 -0.009959485 -0.0060939278 -334.04196 0 Loop time of 12.5113 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.039109475 -334.041956155 -334.041956155 Force two-norm initial, final = 0.863033 1.4533e-05 Force max component initial, final = 0.773572 1.19086e-05 Final line search alpha, max atom move = 1 1.19086e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.833 | 10.833 | 10.833 | 0.0 | 86.58 Neigh | 0.75972 | 0.75972 | 0.75972 | 0.0 | 6.07 Comm | 0.29814 | 0.29814 | 0.29814 | 0.0 | 2.38 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.01 Other | | 0.6195 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46136 ave 46136 max 46136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46136 Ave neighs/atom = 397.724 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 : 256403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256403 -334.1485 -334.1485 -130.85485 295.06928 33.677303 -721.31113 -334.1485 0 256500 -334.15209 -334.15209 -2.8448988 -14.871701 -5.421633 11.758638 -334.15209 0 256600 -334.15215 -334.15215 -0.22248448 -0.30790749 -0.1342289 -0.22531705 -334.15215 0 256700 -334.15215 -334.15215 -0.58433002 -0.74578626 -1.2230288 0.215825 -334.15215 0 256800 -334.15215 -334.15215 0.017256675 0.065705872 0.032040052 -0.045975898 -334.15215 0 256900 -334.15215 -334.15215 -0.038069306 -0.021903645 -0.11865799 0.026353712 -334.15215 0 257000 -334.15215 -334.15215 0.0014956524 -0.0049316158 -0.00085719836 0.010275771 -334.15215 0 257009 -334.15215 -334.15215 0.00026697167 -0.0012195435 -0.0047329239 0.0067533824 -334.15215 0 Loop time of 17.7327 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 = -334.148497069 -334.152150649 -334.152150649 Force two-norm initial, final = 0.964119 1.39436e-05 Force max component initial, final = 0.862414 8.07577e-06 Final line search alpha, max atom move = 1 8.07577e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.745 | 15.745 | 15.745 | 0.0 | 88.79 Neigh | 0.76613 | 0.76613 | 0.76613 | 0.0 | 4.32 Comm | 0.44426 | 0.44426 | 0.44426 | 0.0 | 2.51 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.01 Other | | 0.7758 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46168 ave 46168 max 46168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46168 Ave neighs/atom = 398 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 : 257009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257009 -334.2678 -334.2678 -145.26386 301.98618 41.12357 -778.90133 -334.2678 0 257100 -334.27203 -334.27203 -34.350685 -61.687378 -18.631998 -22.73268 -334.27203 0 257200 -334.27209 -334.27209 0.58095874 -0.34184073 1.9623772 0.12233976 -334.27209 0 257300 -334.27209 -334.27209 -1.2402076 -1.8997594 -0.33457213 -1.4862913 -334.27209 0 257400 -334.27209 -334.27209 -0.22356636 -1.1755849 0.0053712348 0.49951461 -334.27209 0 257500 -334.27209 -334.27209 0.12956415 0.26130611 0.13388372 -0.0064973828 -334.27209 0 257600 -334.27209 -334.27209 0.0012231873 -0.022584996 0.022835243 0.0034193154 -334.27209 0 257700 -334.27209 -334.27209 -0.035149204 -0.045598011 -0.063427755 0.0035781557 -334.27209 0 257738 -334.27209 -334.27209 7.4877127e-05 0.00047779731 -0.00034088133 8.7715397e-05 -334.27209 0 Loop time of 21.3189 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 = -334.267797064 -334.272087284 -334.272087284 Force two-norm initial, final = 1.03402 3.5095e-06 Force max component initial, final = 0.931038 6.17391e-07 Final line search alpha, max atom move = 1 6.17391e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.126 | 19.126 | 19.126 | 0.0 | 89.71 Neigh | 0.79 | 0.79 | 0.79 | 0.0 | 3.71 Comm | 0.40181 | 0.40181 | 0.40181 | 0.0 | 1.88 Output | 0.020721 | 0.020721 | 0.020721 | 0.0 | 0.10 Modify | 0.021994 | 0.021994 | 0.021994 | 0.0 | 0.10 Other | | 0.9587 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46192 ave 46192 max 46192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46192 Ave neighs/atom = 398.207 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 : 257738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257738 -334.39218 -334.39218 -151.9486 289.12561 56.64832 -801.61972 -334.39218 0 257800 -334.39658 -334.39658 -16.818917 -26.841789 49.336074 -72.951034 -334.39658 0 257900 -334.39684 -334.39684 -9.0979279 -5.713952 -7.3137683 -14.266063 -334.39684 0 258000 -334.39684 -334.39684 0.43823235 0.50396339 0.11807641 0.69265724 -334.39684 0 258100 -334.39685 -334.39685 0.010226693 -0.030663274 0.07633652 -0.014993165 -334.39685 0 258200 -334.39685 -334.39685 -0.019202232 -0.037799187 -0.054975165 0.035167656 -334.39685 0 258300 -334.39685 -334.39685 0.014489965 0.019583363 0.019220422 0.0046661097 -334.39685 0 258400 -334.39685 -334.39685 -0.019899521 -0.022950554 -0.023979447 -0.012768563 -334.39685 0 258500 -334.39685 -334.39685 -2.6306383e-06 -1.1960686e-05 -3.0885263e-06 7.1572973e-06 -334.39685 0 258600 -334.39685 -334.39685 -1.3218079e-06 -1.4483004e-06 -2.0134936e-06 -5.036296e-07 -334.39685 0 258700 -334.39685 -334.39685 1.1552677e-07 1.9666691e-07 2.2439431e-09 1.4766947e-07 -334.39685 0 258748 -334.39685 -334.39685 7.6890221e-09 1.2495167e-09 1.0714308e-08 1.1103241e-08 -334.39685 0 Loop time of 29.1769 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 = -334.39217757 -334.396845028 -334.396845028 Force two-norm initial, final = 1.05638 2.34989e-11 Force max component initial, final = 0.957951 1.32713e-11 Final line search alpha, max atom move = 1 1.32713e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.267 | 26.267 | 26.267 | 0.0 | 90.03 Neigh | 0.7592 | 0.7592 | 0.7592 | 0.0 | 2.60 Comm | 0.57802 | 0.57802 | 0.57802 | 0.0 | 1.98 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.0022156 | 0.0022156 | 0.0022156 | 0.0 | 0.01 Other | | 1.57 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46225 ave 46225 max 46225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46225 Ave neighs/atom = 398.491 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 : 258748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258748 -334.51566 -334.51566 -142.54534 261.30209 77.570902 -766.50903 -334.51566 0 258800 -334.5198 -334.5198 -88.882879 -133.89057 -28.754536 -104.00353 -334.5198 0 258900 -334.52012 -334.52012 1.6691782 0.81910153 -25.047051 29.235484 -334.52012 0 259000 -334.52015 -334.52015 -0.73824963 -3.7716289 1.6154334 -0.058553348 -334.52015 0 259100 -334.52015 -334.52015 -1.2107945 -3.0360378 -0.65728012 0.060934518 -334.52015 0 259200 -334.52015 -334.52015 -0.33472494 -0.74450177 0.098581002 -0.35825405 -334.52015 0 259300 -334.52015 -334.52015 -0.038233879 -0.26944513 -0.040067685 0.19481118 -334.52015 0 259400 -334.52015 -334.52015 -0.02295895 0.024446742 0.0057890414 -0.099112632 -334.52015 0 259500 -334.52015 -334.52015 -0.0056269999 -0.0024356836 0.037504896 -0.051950212 -334.52015 0 259600 -334.52015 -334.52015 -6.4740334e-07 1.3550162e-06 -1.875294e-07 -3.1096968e-06 -334.52015 0 259700 -334.52015 -334.52015 -8.9134894e-08 2.7437663e-08 -2.5960045e-07 -3.52419e-08 -334.52015 0 259720 -334.52015 -334.52015 2.4788794e-08 3.1336847e-08 1.8184398e-08 2.4845135e-08 -334.52015 0 Loop time of 28.2856 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.515657896 -334.520151424 -334.520151424 Force two-norm initial, final = 1.00797 5.56066e-11 Force max component initial, final = 0.91574 3.74187e-11 Final line search alpha, max atom move = 1 3.74187e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.584 | 25.584 | 25.584 | 0.0 | 90.45 Neigh | 0.80255 | 0.80255 | 0.80255 | 0.0 | 2.84 Comm | 0.51936 | 0.51936 | 0.51936 | 0.0 | 1.84 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.0021787 | 0.0021787 | 0.0021787 | 0.0 | 0.01 Other | | 1.377 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46033 ave 46033 max 46033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46033 Ave neighs/atom = 396.836 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259720 -334.63082 -334.63082 -143.22285 187.41176 99.95255 -717.03288 -334.63082 0 259800 -334.63463 -334.63463 7.6877723 38.883698 -0.15602683 -15.664354 -334.63463 0 259900 -334.63472 -334.63472 4.0949478 0.00055382258 8.6775469 3.6067427 -334.63472 0 260000 -334.63472 -334.63472 -0.6001787 -0.93465387 -2.9756287 2.1097465 -334.63472 0 260100 -334.63472 -334.63472 0.35348365 1.0480294 0.21339851 -0.20097702 -334.63472 0 260200 -334.63472 -334.63472 0.061204714 0.081722011 -0.094361912 0.19625404 -334.63472 0 260300 -334.63472 -334.63472 0.001826484 -0.023794629 0.017727675 0.011546406 -334.63472 0 260335 -334.63472 -334.63472 -0.0015190708 -0.02088639 0.0035596524 0.012769525 -334.63472 0 Loop time of 18.2372 on 1 procs for 615 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.630816625 -334.634722227 -334.634722227 Force two-norm initial, final = 0.927092 2.97887e-05 Force max component initial, final = 0.856423 2.49356e-05 Final line search alpha, max atom move = 1 2.49356e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.923 | 15.923 | 15.923 | 0.0 | 87.31 Neigh | 1.0798 | 1.0798 | 1.0798 | 0.0 | 5.92 Comm | 0.32855 | 0.32855 | 0.32855 | 0.0 | 1.80 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.021751 | 0.021751 | 0.021751 | 0.0 | 0.12 Other | | 0.8833 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46061 ave 46061 max 46061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46061 Ave neighs/atom = 397.078 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 : 260335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260335 -334.7302 -334.7302 -112.91276 121.59337 137.10204 -597.43367 -334.7302 0 260400 -334.73299 -334.73299 4.8378211 18.969899 -46.806886 42.35045 -334.73299 0 260500 -334.73307 -334.73307 2.840169 2.3300171 6.9355612 -0.74507121 -334.73307 0 260600 -334.73307 -334.73307 0.81523775 1.9041932 0.73191306 -0.19039296 -334.73307 0 260700 -334.73307 -334.73307 0.14294196 -0.42716008 -0.10043466 0.95642062 -334.73307 0 260800 -334.73307 -334.73307 0.19214901 0.12725892 0.22447597 0.22471213 -334.73307 0 260839 -334.73307 -334.73307 -0.00044692279 -0.00080485644 -0.0017125897 0.0011766777 -334.73307 0 Loop time of 14.7862 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 = -334.730196634 -334.733069907 -334.733069907 Force two-norm initial, final = 0.775889 4.13281e-06 Force max component initial, final = 0.713412 2.04456e-06 Final line search alpha, max atom move = 1 2.04456e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.95 | 12.95 | 12.95 | 0.0 | 87.58 Neigh | 0.71366 | 0.71366 | 0.71366 | 0.0 | 4.83 Comm | 0.3118 | 0.3118 | 0.3118 | 0.0 | 2.11 Output | 0.020593 | 0.020593 | 0.020593 | 0.0 | 0.14 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.01 Other | | 0.7889 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46094 ave 46094 max 46094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46094 Ave neighs/atom = 397.362 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260839 -334.80683 -334.80683 -78.355778 42.425009 172.20955 -449.70189 -334.80683 0 260900 -334.80844 -334.80844 4.9560493 -21.114692 -2.7666812 38.749521 -334.80844 0 261000 -334.80851 -334.80851 -3.3390929 -4.8614134 2.0820096 -7.237875 -334.80851 0 261100 -334.80852 -334.80852 0.4977217 0.029487228 2.4914105 -1.0277326 -334.80852 0 261200 -334.80852 -334.80852 -0.66787865 -3.078448 0.97282362 0.10198841 -334.80852 0 261300 -334.80852 -334.80852 -0.34633609 0.21977374 -0.55458112 -0.70420089 -334.80852 0 261400 -334.80852 -334.80852 -0.011555972 -0.013824232 -0.039243549 0.018399865 -334.80852 0 261500 -334.80852 -334.80852 -0.010424031 -0.045091632 0.016476026 -0.0026564871 -334.80852 0 261600 -334.80852 -334.80852 -0.00067161863 -0.0077326422 0.0037159765 0.0020018098 -334.80852 0 261668 -334.80852 -334.80852 -2.2065228e-06 -7.1560592e-07 -5.9772233e-06 7.3260694e-08 -334.80852 0 Loop time of 24.7 on 1 procs for 829 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 = -334.806825573 -334.808519381 -334.808519381 Force two-norm initial, final = 0.599892 1.07143e-08 Force max component initial, final = 0.536904 7.13456e-09 Final line search alpha, max atom move = 1 7.13456e-09 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.93 | 21.93 | 21.93 | 0.0 | 88.79 Neigh | 1.2375 | 1.2375 | 1.2375 | 0.0 | 5.01 Comm | 0.5405 | 0.5405 | 0.5405 | 0.0 | 2.19 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.001792 | 0.001792 | 0.001792 | 0.0 | 0.01 Other | | 0.9897 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46110 ave 46110 max 46110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46110 Ave neighs/atom = 397.5 Neighbor list builds = 150 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 : 261668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261668 -334.85575 -334.85575 -55.698569 -72.199012 196.32642 -291.22312 -334.85575 0 261700 -334.85637 -334.85637 1.0286551 -18.786897 -1.9347622 23.807624 -334.85637 0 261800 -334.85646 -334.85646 -1.0038772 -0.65130645 0.048372856 -2.4086981 -334.85646 0 261900 -334.85646 -334.85646 0.92095893 0.26643194 1.8144807 0.68196411 -334.85646 0 262000 -334.85646 -334.85646 0.12651767 0.041090202 0.12324897 0.21521382 -334.85646 0 262095 -334.85646 -334.85646 0.0067436735 -0.018014871 -0.032204106 0.070449998 -334.85646 0 Loop time of 12.8052 on 1 procs for 427 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.85574863 -334.856462955 -334.856462955 Force two-norm initial, final = 0.440757 0.000101569 Force max component initial, final = 0.347651 8.41098e-05 Final line search alpha, max atom move = 1 8.41098e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.381 | 11.381 | 11.381 | 0.0 | 88.88 Neigh | 0.781 | 0.781 | 0.781 | 0.0 | 6.10 Comm | 0.22938 | 0.22938 | 0.22938 | 0.0 | 1.79 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.01 Other | | 0.4129 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262095 -334.87486 -334.87486 -23.452963 -178.20499 220.25683 -112.41073 -334.87486 0 262100 -334.87497 -334.87497 -76.772472 -112.40603 -74.064 -43.847387 -334.87497 0 262200 -334.87502 -334.87502 -0.85352202 -5.7686669 0.70383767 2.5042631 -334.87502 0 262300 -334.87502 -334.87502 1.2027298 2.3886508 0.090894054 1.1286444 -334.87502 0 262400 -334.87502 -334.87502 -0.22007906 0.76358527 -0.2271161 -1.1967063 -334.87502 0 262500 -334.87502 -334.87502 0.84345918 1.0152249 1.3911168 0.12403586 -334.87502 0 262589 -334.87502 -334.87502 -0.01977792 0.0052152543 -0.025693997 -0.038855016 -334.87502 0 Loop time of 14.0931 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 = -334.874859925 -334.875022359 -334.875022359 Force two-norm initial, final = 0.366419 5.7618e-05 Force max component initial, final = 0.262913 4.63818e-05 Final line search alpha, max atom move = 1 4.63818e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.017 | 13.017 | 13.017 | 0.0 | 92.36 Neigh | 0.2437 | 0.2437 | 0.2437 | 0.0 | 1.73 Comm | 0.23297 | 0.23297 | 0.23297 | 0.0 | 1.65 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.01 Other | | 0.5983 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262589 -334.86569 -334.86569 17.603252 -265.50234 239.88154 78.430555 -334.86569 0 262600 -334.8658 -334.8658 -10.253933 -3.8591872 -27.711866 0.8092544 -334.8658 0 262700 -334.86582 -334.86582 -0.60913293 -0.064829368 -1.2143818 -0.54818767 -334.86582 0 262800 -334.86582 -334.86582 -0.3991475 -0.71525022 -0.35050815 -0.13168413 -334.86582 0 262900 -334.86582 -334.86582 0.26324184 0.33116682 0.41418769 0.044371025 -334.86582 0 263000 -334.86582 -334.86582 0.00087346135 -0.0013896568 0.0016533437 0.0023566972 -334.86582 0 263078 -334.86582 -334.86582 9.8055765e-05 -0.00093004954 0.00059265885 0.00063155798 -334.86582 0 Loop time of 13.8234 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 = -334.865689254 -334.865816393 -334.865816393 Force two-norm initial, final = 0.438102 1.63147e-06 Force max component initial, final = 0.316911 1.11046e-06 Final line search alpha, max atom move = 1 1.11046e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.901 | 12.901 | 12.901 | 0.0 | 93.33 Neigh | 0.10076 | 0.10076 | 0.10076 | 0.0 | 0.73 Comm | 0.25589 | 0.25589 | 0.25589 | 0.0 | 1.85 Output | 0.020574 | 0.020574 | 0.020574 | 0.0 | 0.15 Modify | 0.02148 | 0.02148 | 0.02148 | 0.0 | 0.16 Other | | 0.5239 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 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 : 263078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263078 -334.83307 -334.83307 34.427821 -338.63208 239.72498 202.19057 -334.83307 0 263100 -334.83347 -334.83347 1.6770173 -22.446894 21.941511 5.5364347 -334.83347 0 263200 -334.8335 -334.8335 2.6113395 -0.40024856 6.3505175 1.8837496 -334.8335 0 263300 -334.8335 -334.8335 -0.17862708 0.35379836 -0.62649111 -0.26318848 -334.8335 0 263400 -334.8335 -334.8335 0.68642739 0.18575793 1.5041355 0.36938875 -334.8335 0 263500 -334.8335 -334.8335 -0.029152721 -0.010503279 -0.03056154 -0.046393344 -334.8335 0 263600 -334.8335 -334.8335 -0.0014715475 0.0012815655 -0.01097645 0.0052802424 -334.8335 0 263629 -334.8335 -334.8335 0.00062867374 0.00027449779 -0.00059903157 0.002210555 -334.8335 0 Loop time of 15.7753 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 = -334.833067718 -334.83350465 -334.83350465 Force two-norm initial, final = 0.555894 2.79639e-06 Force max component initial, final = 0.40421 2.63842e-06 Final line search alpha, max atom move = 1 2.63842e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.405 | 14.405 | 14.405 | 0.0 | 91.31 Neigh | 0.33654 | 0.33654 | 0.33654 | 0.0 | 2.13 Comm | 0.21395 | 0.21395 | 0.21395 | 0.0 | 1.36 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.01 Other | | 0.8187 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46043 ave 46043 max 46043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46043 Ave neighs/atom = 396.922 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263629 -334.78486 -334.78486 65.684473 -3.7228471 -104.08131 304.85757 -334.78486 0 263700 -334.78555 -334.78555 -3.1462194 -3.7034775 -3.5026902 -2.2324906 -334.78555 0 263800 -334.78557 -334.78557 -1.3745174 -1.0391622 -2.6506746 -0.43371538 -334.78557 0 263900 -334.78557 -334.78557 -0.22651684 -0.056263587 -0.66137301 0.03808607 -334.78557 0 264000 -334.78557 -334.78557 -0.013264585 0.16649166 -0.16716093 -0.039124488 -334.78557 0 264058 -334.78557 -334.78557 0.00044884665 -0.0068980477 -0.0069361412 0.015180729 -334.78557 0 Loop time of 12.3417 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 = -334.784856676 -334.785568789 -334.785568789 Force two-norm initial, final = 0.399347 3.48014e-05 Force max component initial, final = 0.363913 1.81196e-05 Final line search alpha, max atom move = 1 1.81196e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.308 | 11.308 | 11.308 | 0.0 | 91.63 Neigh | 0.17081 | 0.17081 | 0.17081 | 0.0 | 1.38 Comm | 0.28597 | 0.28597 | 0.28597 | 0.0 | 2.32 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.01 Other | | 0.5757 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46047 ave 46047 max 46047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46047 Ave neighs/atom = 396.957 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 : 264058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264058 -334.72703 -334.72703 70.200346 -363.8458 206.61208 367.83476 -334.72703 0 264100 -334.72812 -334.72812 0.40294546 -18.380769 37.117229 -17.527623 -334.72812 0 264200 -334.72816 -334.72816 3.9135499 1.257648 4.9194171 5.5635845 -334.72816 0 264300 -334.72816 -334.72816 -0.83591311 -1.3942978 -1.2002781 0.086836638 -334.72816 0 264400 -334.72816 -334.72816 0.056765034 0.17716772 0.02638879 -0.033261411 -334.72816 0 264500 -334.72816 -334.72816 -0.10187673 -0.28739568 0.016422424 -0.034656919 -334.72816 0 264600 -334.72816 -334.72816 0.022731318 0.14602111 -0.016072876 -0.061754284 -334.72816 0 264700 -334.72816 -334.72816 -0.0032586349 -0.02138996 0.0063893723 0.0052246832 -334.72816 0 264800 -334.72816 -334.72816 0.00078682182 0.00065813036 0.00068142329 0.0010209118 -334.72816 0 264876 -334.72816 -334.72816 -1.8453991e-08 -7.3541151e-07 8.6947359e-07 -1.8942405e-07 -334.72816 0 Loop time of 23.2566 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.72703177 -334.728164404 -334.728164404 Force two-norm initial, final = 0.67783 1.40725e-09 Force max component initial, final = 0.439129 1.03787e-09 Final line search alpha, max atom move = 1 1.03787e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.536 | 21.536 | 21.536 | 0.0 | 92.60 Neigh | 0.53249 | 0.53249 | 0.53249 | 0.0 | 2.29 Comm | 0.33384 | 0.33384 | 0.33384 | 0.0 | 1.44 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0017767 | 0.0017767 | 0.0017767 | 0.0 | 0.01 Other | | 0.852 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46038 ave 46038 max 46038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46038 Ave neighs/atom = 396.879 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264876 -334.66141 -334.66141 79.351608 -375.36709 193.96927 419.45264 -334.66141 0 264900 -334.66267 -334.66267 -3.7688403 -7.3464223 -6.3024069 2.3423083 -334.66267 0 265000 -334.66281 -334.66281 1.1441724 1.2858083 1.0989092 1.0477997 -334.66281 0 265100 -334.66281 -334.66281 -0.22493472 -0.40658617 0.37547306 -0.64369105 -334.66281 0 265200 -334.66281 -334.66281 0.1507813 0.43415586 0.0074303546 0.010757676 -334.66281 0 265300 -334.66281 -334.66281 0.0001353271 -0.00076552189 0.00120932 -3.7816846e-05 -334.66281 0 265400 -334.66281 -334.66281 -7.9523605e-06 -7.7257752e-06 -9.7037873e-06 -6.4275189e-06 -334.66281 0 265500 -334.66281 -334.66281 2.529707e-08 8.6688393e-07 -1.2288044e-06 4.3781167e-07 -334.66281 0 265574 -334.66281 -334.66281 -1.6264793e-08 -6.9411622e-09 -2.929424e-08 -1.2558978e-08 -334.66281 0 Loop time of 19.8956 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.661409027 -334.662809789 -334.662809789 Force two-norm initial, final = 0.726213 4.24785e-11 Force max component initial, final = 0.500804 3.49727e-11 Final line search alpha, max atom move = 1 3.49727e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.367 | 18.367 | 18.367 | 0.0 | 92.32 Neigh | 0.24951 | 0.24951 | 0.24951 | 0.0 | 1.25 Comm | 0.25478 | 0.25478 | 0.25478 | 0.0 | 1.28 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.021967 | 0.021967 | 0.021967 | 0.0 | 0.11 Other | | 1.002 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45814 ave 45814 max 45814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45814 Ave neighs/atom = 394.948 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 : 265574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265574 -334.59492 -334.59492 84.836049 -352.88401 175.42692 431.96523 -334.59492 0 265600 -334.59622 -334.59622 -84.511882 -52.719326 -91.563556 -109.25276 -334.59622 0 265700 -334.59635 -334.59635 -1.3373252 -1.4885709 -1.9483346 -0.57507001 -334.59635 0 265800 -334.59635 -334.59635 0.32954464 0.53464377 0.66104095 -0.20705079 -334.59635 0 265900 -334.59635 -334.59635 -0.64486506 -0.61995706 -0.52284786 -0.79179027 -334.59635 0 266000 -334.59635 -334.59635 0.0002952167 -0.039184608 0.024834491 0.015235767 -334.59635 0 266033 -334.59635 -334.59635 0.0010897217 0.0093646646 -0.0028720728 -0.0032234267 -334.59635 0 Loop time of 13.3287 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.594924871 -334.596351181 -334.596351181 Force two-norm initial, final = 0.714427 1.44502e-05 Force max component initial, final = 0.515803 1.1187e-05 Final line search alpha, max atom move = 1 1.1187e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.112 | 12.112 | 12.112 | 0.0 | 90.87 Neigh | 0.34258 | 0.34258 | 0.34258 | 0.0 | 2.57 Comm | 0.27724 | 0.27724 | 0.27724 | 0.0 | 2.08 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.01 Other | | 0.5953 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45804 ave 45804 max 45804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45804 Ave neighs/atom = 394.862 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 : 266033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266033 -334.53341 -334.53341 82.644714 -308.69887 150.45727 406.17574 -334.53341 0 266100 -334.5346 -334.5346 -4.0421358 16.471876 -0.080607906 -28.517675 -334.5346 0 266200 -334.53463 -334.53463 -2.2132243 -2.4556376 -1.4477246 -2.7363107 -334.53463 0 266300 -334.53463 -334.53463 0.56214895 0.97701987 -0.015896141 0.72532313 -334.53463 0 266400 -334.53463 -334.53463 0.027708762 -0.18181011 -0.12212629 0.38706268 -334.53463 0 266500 -334.53463 -334.53463 0.0048194139 -0.012390493 0.011571431 0.015277303 -334.53463 0 266600 -334.53463 -334.53463 -0.017186282 -0.0031677258 -0.027388119 -0.021003 -334.53463 0 266700 -334.53463 -334.53463 0.00022949464 -0.0011806046 0.0035416023 -0.0016725138 -334.53463 0 266800 -334.53463 -334.53463 -4.3935923e-06 0.00018132455 0.00024594683 -0.00044045216 -334.53463 0 266896 -334.53463 -334.53463 3.620616e-09 -1.7835316e-08 -2.985386e-08 5.8551025e-08 -334.53463 0 Loop time of 24.5168 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 = -334.533405758 -334.534627955 -334.534627955 Force two-norm initial, final = 0.650625 8.81873e-11 Force max component initial, final = 0.485068 6.99158e-11 Final line search alpha, max atom move = 1 6.99158e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.339 | 22.339 | 22.339 | 0.0 | 91.12 Neigh | 0.66638 | 0.66638 | 0.66638 | 0.0 | 2.72 Comm | 0.38258 | 0.38258 | 0.38258 | 0.0 | 1.56 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.0019312 | 0.0019312 | 0.0019312 | 0.0 | 0.01 Other | | 1.127 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45795 ave 45795 max 45795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45795 Ave neighs/atom = 394.784 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266896 -334.48123 -334.48123 61.034628 -274.52659 116.04876 341.58171 -334.48123 0 266900 -334.48178 -334.48178 19.112933 16.965059 -136.51893 176.89267 -334.48178 0 267000 -334.48209 -334.48209 -3.7787537 -9.2523456 -5.9628117 3.878896 -334.48209 0 267100 -334.48209 -334.48209 1.1876458 0.26104204 2.3872623 0.91463324 -334.48209 0 267200 -334.48209 -334.48209 -0.32775674 -0.12028861 -0.33303936 -0.52994226 -334.48209 0 267300 -334.48209 -334.48209 -0.027055917 -0.085726143 -0.010885145 0.015443537 -334.48209 0 267400 -334.48209 -334.48209 0.02588752 0.054303846 -0.010059907 0.033418622 -334.48209 0 267403 -334.48209 -334.48209 -0.0018290848 0.024283662 -0.017945995 -0.011824921 -334.48209 0 Loop time of 14.5952 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.481225281 -334.48208866 -334.48208866 Force two-norm initial, final = 0.554329 4.19894e-05 Force max component initial, final = 0.407979 2.90131e-05 Final line search alpha, max atom move = 1 2.90131e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.392 | 13.392 | 13.392 | 0.0 | 91.76 Neigh | 0.3789 | 0.3789 | 0.3789 | 0.0 | 2.60 Comm | 0.20271 | 0.20271 | 0.20271 | 0.0 | 1.39 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.021528 | 0.021528 | 0.021528 | 0.0 | 0.15 Other | | 0.5999 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45802 ave 45802 max 45802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45802 Ave neighs/atom = 394.845 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 : 267403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267403 -334.44168 -334.44168 52.03831 -199.02014 94.754185 260.38088 -334.44168 0 267500 -334.44217 -334.44217 1.1204582 2.8033708 0.73186875 -0.17386495 -334.44217 0 267600 -334.44217 -334.44217 -0.77151293 0.40023982 -1.5394531 -1.1753255 -334.44217 0 267700 -334.44217 -334.44217 0.68910046 0.74530313 0.63447235 0.68752591 -334.44217 0 267800 -334.44217 -334.44217 -0.1797876 -0.17344771 -0.065337999 -0.30057708 -334.44217 0 267900 -334.44217 -334.44217 -0.0011928478 -0.027855049 0.013147461 0.011129045 -334.44217 0 268000 -334.44217 -334.44217 -3.3649251e-07 4.3490449e-07 9.9784552e-07 -2.4422275e-06 -334.44217 0 268100 -334.44217 -334.44217 7.5557969e-08 6.6194881e-07 2.1687748e-07 -6.5215238e-07 -334.44217 0 268183 -334.44217 -334.44217 -8.0222849e-10 4.3789574e-09 2.1546145e-09 -8.9402574e-09 -334.44217 0 Loop time of 22.1138 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 = -334.441676505 -334.442173458 -334.442173458 Force two-norm initial, final = 0.417365 1.56638e-11 Force max component initial, final = 0.311025 1.06784e-11 Final line search alpha, max atom move = 1 1.06784e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.595 | 20.595 | 20.595 | 0.0 | 93.13 Neigh | 0.16858 | 0.16858 | 0.16858 | 0.0 | 0.76 Comm | 0.35285 | 0.35285 | 0.35285 | 0.0 | 1.60 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0017416 | 0.0017416 | 0.0017416 | 0.0 | 0.01 Other | | 0.9948 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45770 ave 45770 max 45770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45770 Ave neighs/atom = 394.569 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 : 268183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268183 -334.41722 -334.41722 18.762651 -147.56538 45.319788 158.53354 -334.41722 0 268200 -334.41739 -334.41739 -25.13068 -4.71005 -31.189503 -39.492488 -334.41739 0 268300 -334.4174 -334.4174 -3.3733542 -3.7908354 -1.9022485 -4.4269788 -334.4174 0 268400 -334.41741 -334.41741 -1.003425 -0.83621547 -3.0767032 0.90264361 -334.41741 0 268500 -334.41741 -334.41741 -0.45345854 0.41453899 -0.4150214 -1.3598932 -334.41741 0 268600 -334.41741 -334.41741 -0.10653218 -0.098127073 -0.36803537 0.1465659 -334.41741 0 268700 -334.41741 -334.41741 0.0016139823 0.011223448 0.00098134217 -0.0073628433 -334.41741 0 268714 -334.41741 -334.41741 0.0020788002 0.0056637774 0.0012981085 -0.00072548515 -334.41741 0 Loop time of 15.0184 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 = -334.417220203 -334.417407377 -334.417407377 Force two-norm initial, final = 0.270068 8.9771e-06 Force max component initial, final = 0.189384 6.76691e-06 Final line search alpha, max atom move = 1 6.76691e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.821 | 13.821 | 13.821 | 0.0 | 92.03 Neigh | 0.14517 | 0.14517 | 0.14517 | 0.0 | 0.97 Comm | 0.32833 | 0.32833 | 0.32833 | 0.0 | 2.19 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.01 Other | | 0.7219 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45798 ave 45798 max 45798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45798 Ave neighs/atom = 394.81 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 : 268714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268714 -334.4092 -334.4092 2.4279336 -45.719678 14.689643 38.313836 -334.4092 0 268800 -334.40923 -334.40923 -1.114963 0.058804438 -3.0122482 -0.39144527 -334.40923 0 268900 -334.40923 -334.40923 0.043392844 0.081310964 -0.010239457 0.059107024 -334.40923 0 269000 -334.40923 -334.40923 0.19334445 0.058660231 0.38304582 0.13832729 -334.40923 0 269100 -334.40923 -334.40923 0.090726709 0.22198701 -0.059110289 0.10930341 -334.40923 0 269200 -334.40923 -334.40923 0.083017506 0.12158628 0.03584219 0.091624051 -334.40923 0 269300 -334.40923 -334.40923 0.007562195 0.01944614 -0.0058087137 0.0090491585 -334.40923 0 269375 -334.40923 -334.40923 -0.00028980162 -0.0023714099 0.0020404363 -0.00053843126 -334.40923 0 Loop time of 19.2489 on 1 procs for 661 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 = -334.409204727 -334.409228498 -334.409228498 Force two-norm initial, final = 0.0761363 4.11817e-06 Force max component initial, final = 0.0546183 2.83308e-06 Final line search alpha, max atom move = 1 2.83308e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.945 | 17.945 | 17.945 | 0.0 | 93.22 Neigh | 0.051442 | 0.051442 | 0.051442 | 0.0 | 0.27 Comm | 0.44133 | 0.44133 | 0.44133 | 0.0 | 2.29 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.01 Other | | 0.8097 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45814 ave 45814 max 45814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45814 Ave neighs/atom = 394.948 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 : 269375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269375 -334.418 -334.418 -19.377905 28.239864 -24.571573 -61.802005 -334.418 0 269400 -334.41803 -334.41803 2.2172264 2.8567868 -0.9668636 4.7617559 -334.41803 0 269500 -334.41804 -334.41804 3.6661226 1.6367093 3.9490545 5.4126039 -334.41804 0 269600 -334.41804 -334.41804 0.0056439123 0.62893413 -0.90882815 0.29682576 -334.41804 0 269700 -334.41804 -334.41804 -0.48042191 -0.1673996 -0.9427264 -0.33113973 -334.41804 0 269800 -334.41804 -334.41804 -0.002338267 -0.011389705 0.014448906 -0.010074002 -334.41804 0 269861 -334.41804 -334.41804 0.0006924996 0.0021976495 0.0002769308 -0.00039708154 -334.41804 0 Loop time of 14.6394 on 1 procs for 486 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.418003522 -334.418038592 -334.418038592 Force two-norm initial, final = 0.0893585 2.78333e-06 Force max component initial, final = 0.0738313 2.62527e-06 Final line search alpha, max atom move = 1 2.62527e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.541 | 13.541 | 13.541 | 0.0 | 92.50 Neigh | 0.18299 | 0.18299 | 0.18299 | 0.0 | 1.25 Comm | 0.25348 | 0.25348 | 0.25348 | 0.0 | 1.73 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.017375 | 0.017375 | 0.017375 | 0.0 | 0.12 Other | | 0.6443 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45842 ave 45842 max 45842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45842 Ave neighs/atom = 395.19 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 : 269861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269861 -334.44311 -334.44311 -33.348791 127.8741 -53.755468 -174.165 -334.44311 0 269900 -334.4433 -334.4433 3.2242357 -7.6084629 9.0768265 8.2043434 -334.4433 0 270000 -334.44332 -334.44332 -0.14326125 2.2715509 -1.7627769 -0.93855774 -334.44332 0 270100 -334.44332 -334.44332 -0.26855957 0.13973143 -1.0257612 0.080351048 -334.44332 0 270200 -334.44332 -334.44332 0.13941887 -0.31076907 0.40290463 0.32612105 -334.44332 0 270300 -334.44332 -334.44332 -0.01116628 -0.014125986 -0.030037049 0.010664196 -334.44332 0 270400 -334.44332 -334.44332 -0.00043579202 -0.00041034711 -0.000526496 -0.00037053294 -334.44332 0 270417 -334.44332 -334.44332 1.3171631e-05 4.7584852e-05 5.8697419e-06 -1.3939701e-05 -334.44332 0 Loop time of 17.1196 on 1 procs for 556 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 = -334.443112375 -334.443320889 -334.443320889 Force two-norm initial, final = 0.272091 1.60507e-07 Force max component initial, final = 0.208059 5.68365e-08 Final line search alpha, max atom move = 1 5.68365e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.772 | 15.772 | 15.772 | 0.0 | 92.13 Neigh | 0.40347 | 0.40347 | 0.40347 | 0.0 | 2.36 Comm | 0.32842 | 0.32842 | 0.32842 | 0.0 | 1.92 Output | 0.020856 | 0.020856 | 0.020856 | 0.0 | 0.12 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.01 Other | | 0.5939 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45858 ave 45858 max 45858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45858 Ave neighs/atom = 395.328 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 : 270417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270417 -334.48307 -334.48307 -58.737047 185.90477 -94.923473 -267.19244 -334.48307 0 270500 -334.48357 -334.48357 -6.457267 -3.6966498 -2.5145923 -13.160559 -334.48357 0 270600 -334.48359 -334.48359 -0.64215391 1.0281955 -2.4828199 -0.47183731 -334.48359 0 270700 -334.48359 -334.48359 0.28306884 -0.37389278 1.0223295 0.20076981 -334.48359 0 270800 -334.48359 -334.48359 0.037227521 0.23218198 -0.046652357 -0.073847065 -334.48359 0 270900 -334.48359 -334.48359 0.25087868 0.1271006 0.31301392 0.31252153 -334.48359 0 270971 -334.48359 -334.48359 -0.015385469 -0.039280094 -0.0045509498 -0.0023253638 -334.48359 0 Loop time of 17.1938 on 1 procs for 554 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 = -334.483071622 -334.483587991 -334.483587991 Force two-norm initial, final = 0.41496 5.24801e-05 Force max component initial, final = 0.319173 4.69105e-05 Final line search alpha, max atom move = 1 4.69105e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.153 | 15.153 | 15.153 | 0.0 | 88.13 Neigh | 0.7368 | 0.7368 | 0.7368 | 0.0 | 4.29 Comm | 0.33887 | 0.33887 | 0.33887 | 0.0 | 1.97 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0022542 | 0.0022542 | 0.0022542 | 0.0 | 0.01 Other | | 0.9627 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45887 ave 45887 max 45887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45887 Ave neighs/atom = 395.578 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 : 270971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270971 -334.53547 -334.53547 -61.682637 264.45746 -113.94331 -335.56206 -334.53547 0 271000 -334.53623 -334.53623 -29.382188 7.4716243 -75.737888 -19.8803 -334.53623 0 271100 -334.53633 -334.53633 1.8312363 13.378407 -6.9995702 -0.88512815 -334.53633 0 271200 -334.53633 -334.53633 0.014106204 -0.076862075 0.057175724 0.062004964 -334.53633 0 271300 -334.53633 -334.53633 0.036180584 -0.033240224 0.073191545 0.06859043 -334.53633 0 271400 -334.53633 -334.53633 -0.00085298936 -0.00060477896 -0.00087088027 -0.0010833088 -334.53633 0 271500 -334.53633 -334.53633 -1.4011274e-05 -1.7688686e-05 -2.3699549e-05 -6.4558701e-07 -334.53633 0 271600 -334.53633 -334.53633 1.3388864e-07 2.0468617e-07 1.8324788e-07 1.3731864e-08 -334.53633 0 271634 -334.53633 -334.53633 1.1018466e-08 1.1918124e-07 -3.5113878e-08 -5.1011964e-08 -334.53633 0 Loop time of 20.2429 on 1 procs for 663 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 = -334.535466581 -334.536329811 -334.536329811 Force two-norm initial, final = 0.540891 1.62481e-10 Force max component initial, final = 0.400807 1.42309e-10 Final line search alpha, max atom move = 1 1.42309e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.484 | 18.484 | 18.484 | 0.0 | 91.31 Neigh | 0.64456 | 0.64456 | 0.64456 | 0.0 | 3.18 Comm | 0.24736 | 0.24736 | 0.24736 | 0.0 | 1.22 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.0015166 | 0.0015166 | 0.0015166 | 0.0 | 0.01 Other | | 0.8654 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45886 ave 45886 max 45886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45886 Ave neighs/atom = 395.569 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 : 271634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271634 -334.59701 -334.59701 -67.349265 324.33636 -146.00412 -380.38004 -334.59701 0 271700 -334.59814 -334.59814 0.23660414 9.3948192 -6.5936804 -2.0913264 -334.59814 0 271800 -334.59818 -334.59818 0.4041738 -3.4196244 0.28260978 4.349536 -334.59818 0 271900 -334.59818 -334.59818 -0.42829288 -1.4832107 0.56863413 -0.37030212 -334.59818 0 272000 -334.59818 -334.59818 -0.043681029 -0.18079497 -0.16802646 0.21777834 -334.59818 0 272100 -334.59818 -334.59818 0.00092895218 2.6856451e-05 0.00010626204 0.002653738 -334.59818 0 272200 -334.59818 -334.59818 -3.8391017e-07 -5.8923618e-06 1.3005833e-05 -8.2652016e-06 -334.59818 0 272300 -334.59818 -334.59818 2.2648681e-07 -7.2057681e-06 -1.9586089e-06 9.8438374e-06 -334.59818 0 272400 -334.59818 -334.59818 3.4943086e-07 -3.9651115e-09 6.4673728e-07 4.055204e-07 -334.59818 0 272474 -334.59818 -334.59818 -1.7964007e-08 -2.2128976e-08 -3.6765957e-09 -2.808645e-08 -334.59818 0 Loop time of 25.8115 on 1 procs for 840 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 = -334.597010066 -334.598182455 -334.598182455 Force two-norm initial, final = 0.636611 4.49207e-11 Force max component initial, final = 0.454295 3.35484e-11 Final line search alpha, max atom move = 1 3.35484e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.01 | 23.01 | 23.01 | 0.0 | 89.15 Neigh | 1.0901 | 1.0901 | 1.0901 | 0.0 | 4.22 Comm | 0.53641 | 0.53641 | 0.53641 | 0.0 | 2.08 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0018857 | 0.0018857 | 0.0018857 | 0.0 | 0.01 Other | | 1.173 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45906 ave 45906 max 45906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45906 Ave neighs/atom = 395.741 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 : 272474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272474 -334.66318 -334.66318 -81.136571 346.1843 -176.38823 -413.20578 -334.66318 0 272500 -334.66434 -334.66434 9.4098157 27.884659 -11.452267 11.797055 -334.66434 0 272600 -334.66458 -334.66458 -0.85501059 -1.8445875 -0.48355144 -0.2368928 -334.66458 0 272700 -334.66458 -334.66458 -0.2933389 0.80135817 -0.51360975 -1.1677651 -334.66458 0 272800 -334.66458 -334.66458 0.13200914 1.0171526 -0.93342281 0.31229765 -334.66458 0 272900 -334.66458 -334.66458 0.0029432653 -0.0049098308 -0.0090503071 0.022789934 -334.66458 0 273000 -334.66458 -334.66458 6.9121484e-06 -0.00036401164 7.0293436e-05 0.00031445465 -334.66458 0 273100 -334.66458 -334.66458 -1.3050093e-06 -3.0669505e-05 6.2929918e-06 2.0461485e-05 -334.66458 0 273200 -334.66458 -334.66458 -2.9031771e-06 -2.1950238e-06 4.0460026e-06 -1.056051e-05 -334.66458 0 273300 -334.66458 -334.66458 2.8874084e-09 7.109963e-09 -7.1136295e-09 8.6658918e-09 -334.66458 0 273400 -334.66458 -334.66458 9.6017013e-09 7.8421728e-09 1.196992e-08 8.9930108e-09 -334.66458 0 273412 -334.66458 -334.66458 -1.295881e-09 4.6058574e-09 -5.7459128e-09 -2.7475877e-09 -334.66458 0 Loop time of 28.5425 on 1 procs for 938 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 = -334.66317768 -334.664583549 -334.664583549 Force two-norm initial, final = 0.692809 1.11835e-11 Force max component initial, final = 0.493447 6.86211e-12 Final line search alpha, max atom move = 1 6.86211e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.613 | 25.613 | 25.613 | 0.0 | 89.73 Neigh | 0.85694 | 0.85694 | 0.85694 | 0.0 | 3.00 Comm | 0.52414 | 0.52414 | 0.52414 | 0.0 | 1.84 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.063144 | 0.063144 | 0.063144 | 0.0 | 0.22 Other | | 1.485 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45954 ave 45954 max 45954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45954 Ave neighs/atom = 396.155 Neighbor list builds = 97 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 : 273412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273412 -334.72832 -334.72832 -77.604083 360.76893 -194.55992 -399.02126 -334.72832 0 273500 -334.72966 -334.72966 2.350043 4.0495864 3.6752009 -0.67465833 -334.72966 0 273600 -334.72968 -334.72968 -2.9545384 -5.2390164 -2.9605198 -0.66407889 -334.72968 0 273700 -334.72968 -334.72968 -1.9084104 -1.3738175 -1.6281062 -2.7233074 -334.72968 0 273800 -334.72968 -334.72968 -0.044219985 -0.39776421 0.55652149 -0.29141724 -334.72968 0 273900 -334.72968 -334.72968 -0.0064661301 -0.0076542435 -0.0050103193 -0.0067338276 -334.72968 0 274000 -334.72968 -334.72968 -0.00011533321 -0.00020475121 -7.1637205e-05 -6.9611216e-05 -334.72968 0 274100 -334.72968 -334.72968 -4.3026195e-06 -6.8705691e-06 -2.7957824e-06 -3.241507e-06 -334.72968 0 274145 -334.72968 -334.72968 -1.7382403e-06 -1.7070216e-06 -1.7956772e-06 -1.7120222e-06 -334.72968 0 Loop time of 22.2523 on 1 procs for 733 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 = -334.728321733 -334.729682599 -334.729682599 Force two-norm initial, final = 0.697687 3.70396e-09 Force max component initial, final = 0.476445 2.14429e-09 Final line search alpha, max atom move = 1 2.14429e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.294 | 20.294 | 20.294 | 0.0 | 91.20 Neigh | 0.53852 | 0.53852 | 0.53852 | 0.0 | 2.42 Comm | 0.41238 | 0.41238 | 0.41238 | 0.0 | 1.85 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 0.01 Other | | 1.006 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46182 ave 46182 max 46182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46182 Ave neighs/atom = 398.121 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 : 274145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274145 -334.78537 -334.78537 -67.043453 356.31805 -205.89274 -351.55567 -334.78537 0 274200 -334.78641 -334.78641 1.0740432 1.8960388 -1.4165525 2.7426434 -334.78641 0 274300 -334.78644 -334.78644 -0.0009232283 -0.058074698 -0.91479686 0.97010188 -334.78644 0 274400 -334.78644 -334.78644 0.48815783 0.3697104 0.65310059 0.44166249 -334.78644 0 274500 -334.78644 -334.78644 -1.5380031 -1.7167174 -1.1397837 -1.7575081 -334.78644 0 274600 -334.78644 -334.78644 -0.0024785613 -0.0069002686 -0.0013945935 0.0008591782 -334.78644 0 274700 -334.78644 -334.78644 -0.00032539539 -0.00038566053 -0.00022757029 -0.00036295536 -334.78644 0 274800 -334.78644 -334.78644 -1.5545805e-06 -1.0204739e-06 2.0066787e-06 -5.6499462e-06 -334.78644 0 274900 -334.78644 -334.78644 9.2685012e-08 6.9862449e-08 1.3904448e-07 6.9148109e-08 -334.78644 0 274918 -334.78644 -334.78644 1.5594889e-07 -2.6231173e-08 2.1365316e-07 2.8042467e-07 -334.78644 0 Loop time of 23.3263 on 1 procs for 773 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 = -334.785371513 -334.786444299 -334.786444299 Force two-norm initial, final = 0.658078 4.4221e-10 Force max component initial, final = 0.425404 3.34838e-10 Final line search alpha, max atom move = 1 3.34838e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.152 | 21.152 | 21.152 | 0.0 | 90.68 Neigh | 0.47065 | 0.47065 | 0.47065 | 0.0 | 2.02 Comm | 0.43527 | 0.43527 | 0.43527 | 0.0 | 1.87 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.0017629 | 0.0017629 | 0.0017629 | 0.0 | 0.01 Other | | 1.266 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46199 ave 46199 max 46199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46199 Ave neighs/atom = 398.267 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 : 274918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274918 -334.82692 -334.82692 -49.358088 321.91731 -214.45029 -255.54129 -334.82692 0 275000 -334.82754 -334.82754 2.4676384 -1.7416181 8.1402267 1.0043066 -334.82754 0 275100 -334.82755 -334.82755 0.50246878 3.2822548 -2.0446386 0.2697902 -334.82755 0 275200 -334.82755 -334.82755 0.64183276 -0.27813666 2.1064974 0.097137518 -334.82755 0 275300 -334.82755 -334.82755 0.041483785 0.39645509 -1.6929779 1.4209742 -334.82755 0 275400 -334.82755 -334.82755 0.0095015499 0.096125256 0.028066852 -0.095687459 -334.82755 0 275500 -334.82755 -334.82755 0.014373439 0.037844203 -0.0046519006 0.0099280141 -334.82755 0 275596 -334.82755 -334.82755 -0.0069656181 -0.0092971741 0.01227781 -0.023877491 -334.82755 0 Loop time of 20.4221 on 1 procs for 678 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 = -334.826923106 -334.827552389 -334.827552389 Force two-norm initial, final = 0.560969 4.43747e-05 Force max component initial, final = 0.384295 2.8507e-05 Final line search alpha, max atom move = 1 2.8507e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.814 | 18.814 | 18.814 | 0.0 | 92.13 Neigh | 0.39818 | 0.39818 | 0.39818 | 0.0 | 1.95 Comm | 0.38079 | 0.38079 | 0.38079 | 0.0 | 1.86 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 0.01 Other | | 0.8271 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46231 ave 46231 max 46231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46231 Ave neighs/atom = 398.543 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 : 275596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275596 -334.84635 -334.84635 -17.505411 265.62218 -206.00742 -112.13099 -334.84635 0 275600 -334.84649 -334.84649 23.127005 -62.851291 2.8572166 129.37509 -334.84649 0 275700 -334.84655 -334.84655 1.2243145 0.53973487 2.8378014 0.2954072 -334.84655 0 275800 -334.84655 -334.84655 0.27387172 -0.58629729 0.7209552 0.68695725 -334.84655 0 275900 -334.84655 -334.84655 -0.55131362 0.11353929 -0.91734444 -0.85013572 -334.84655 0 276000 -334.84655 -334.84655 -0.013308213 -0.013351148 -0.013993417 -0.012580074 -334.84655 0 276089 -334.84655 -334.84655 0.0020918842 0.0027560557 0.0030204525 0.00049914435 -334.84655 0 Loop time of 14.9257 on 1 procs for 493 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 = -334.846354847 -334.846551417 -334.846551417 Force two-norm initial, final = 0.425388 4.92774e-06 Force max component initial, final = 0.317064 3.60611e-06 Final line search alpha, max atom move = 1 3.60611e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.546 | 13.546 | 13.546 | 0.0 | 90.76 Neigh | 0.31004 | 0.31004 | 0.31004 | 0.0 | 2.08 Comm | 0.13751 | 0.13751 | 0.13751 | 0.0 | 0.92 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.041874 | 0.041874 | 0.041874 | 0.0 | 0.28 Other | | 0.8896 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46199 ave 46199 max 46199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46199 Ave neighs/atom = 398.267 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 : 276089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276089 -334.83839 -334.83839 6.8534862 176.4168 -194.44374 38.5874 -334.83839 0 276100 -334.83846 -334.83846 4.4628101 4.1606133 4.7655211 4.4622959 -334.83846 0 276200 -334.83846 -334.83846 -0.7896553 -1.5504997 -2.5666082 1.748142 -334.83846 0 276300 -334.83846 -334.83846 -0.31227807 -1.454804 1.2212199 -0.70325011 -334.83846 0 276400 -334.83846 -334.83846 -0.21677787 0.087459039 -0.24786464 -0.48992801 -334.83846 0 276500 -334.83846 -334.83846 0.0025302054 0.030899639 0.018414874 -0.041723897 -334.83846 0 276600 -334.83846 -334.83846 0.00053338814 -0.00015139813 0.0022378295 -0.00048626692 -334.83846 0 276700 -334.83846 -334.83846 1.5460027e-05 -5.6971032e-06 0.0002793093 -0.00022723212 -334.83846 0 276800 -334.83846 -334.83846 -1.4752428e-05 -1.9996043e-05 -2.053354e-05 -3.7277024e-06 -334.83846 0 276900 -334.83846 -334.83846 -3.131186e-08 -3.0791707e-08 -5.7659028e-08 -5.4848455e-09 -334.83846 0 276931 -334.83846 -334.83846 5.6962729e-09 4.4109303e-09 1.3851477e-08 -1.1735883e-09 -334.83846 0 Loop time of 24.973 on 1 procs for 842 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 = -334.838386495 -334.838464853 -334.838464853 Force two-norm initial, final = 0.317749 1.81408e-11 Force max component initial, final = 0.232095 1.65369e-11 Final line search alpha, max atom move = 1 1.65369e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.051 | 23.051 | 23.051 | 0.0 | 92.30 Neigh | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.43 Comm | 0.56999 | 0.56999 | 0.56999 | 0.0 | 2.28 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0019143 | 0.0019143 | 0.0019143 | 0.0 | 0.01 Other | | 1.241 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46172 ave 46172 max 46172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46172 Ave neighs/atom = 398.034 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 : 276931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276931 -334.80081 -334.80081 35.692485 68.351963 -176.06271 214.78821 -334.80081 0 277000 -334.80124 -334.80124 2.9155366 6.8453333 2.2831998 -0.38192331 -334.80124 0 277100 -334.80125 -334.80125 2.4485917 3.1837525 1.3259992 2.8360232 -334.80125 0 277200 -334.80125 -334.80125 0.20680369 -1.2808529 1.6655826 0.23568142 -334.80125 0 277300 -334.80125 -334.80125 0.33568553 1.8589904 -0.92405406 0.07212028 -334.80125 0 277400 -334.80125 -334.80125 -0.16830014 0.083347782 -0.31064187 -0.27760635 -334.80125 0 277466 -334.80125 -334.80125 0.049847397 0.019122155 0.051147044 0.079272991 -334.80125 0 Loop time of 16.8645 on 1 procs for 535 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 = -334.800809936 -334.801252717 -334.801252717 Force two-norm initial, final = 0.351847 0.000115535 Force max component initial, final = 0.256381 9.4616e-05 Final line search alpha, max atom move = 1 9.4616e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.58 | 14.58 | 14.58 | 0.0 | 86.46 Neigh | 0.91486 | 0.91486 | 0.91486 | 0.0 | 5.42 Comm | 0.30791 | 0.30791 | 0.30791 | 0.0 | 1.83 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.01 Other | | 1.06 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46138 ave 46138 max 46138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46138 Ave neighs/atom = 397.741 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277466 -334.73463 -334.73463 74.691801 -37.509062 -146.32268 407.90714 -334.73463 0 277500 -334.73586 -334.73586 7.1539364 5.7958882 13.076772 2.5891491 -334.73586 0 277600 -334.73594 -334.73594 1.0328242 1.7171131 -0.77643792 2.1577973 -334.73594 0 277700 -334.73594 -334.73594 -0.10255468 0.33771771 -0.11878227 -0.52659948 -334.73594 0 277800 -334.73594 -334.73594 -0.10008496 -0.14176247 -0.19407974 0.03558734 -334.73594 0 277900 -334.73594 -334.73594 -0.15693985 -0.20256092 -0.14047845 -0.12778017 -334.73594 0 278000 -334.73594 -334.73594 -0.064870393 -0.099670053 -0.020904081 -0.074037045 -334.73594 0 278100 -334.73594 -334.73594 -0.045779435 -0.056962827 -0.028554443 -0.051821034 -334.73594 0 278200 -334.73594 -334.73594 -0.014151739 -0.034015455 -0.043801993 0.035362232 -334.73594 0 278242 -334.73594 -334.73594 7.341068e-05 0.00064967046 0.00098906697 -0.0014185054 -334.73594 0 Loop time of 23.2868 on 1 procs for 776 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.734627608 -334.735944584 -334.735944584 Force two-norm initial, final = 0.540203 2.24361e-06 Force max component initial, final = 0.486925 1.69304e-06 Final line search alpha, max atom move = 1 1.69304e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.442 | 21.442 | 21.442 | 0.0 | 92.08 Neigh | 0.35142 | 0.35142 | 0.35142 | 0.0 | 1.51 Comm | 0.48272 | 0.48272 | 0.48272 | 0.0 | 2.07 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.01 Other | | 1.009 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46150 ave 46150 max 46150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46150 Ave neighs/atom = 397.845 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278242 -334.64421 -334.64421 109.48307 -131.79164 -113.07149 573.31233 -334.64421 0 278300 -334.64662 -334.64662 -16.603852 -96.66575 7.0877752 39.766419 -334.64662 0 278400 -334.64671 -334.64671 0.58761463 0.21718608 -1.3342428 2.8799006 -334.64671 0 278500 -334.64671 -334.64671 -0.030565697 0.13236254 -0.14990214 -0.074157491 -334.64671 0 278600 -334.64671 -334.64671 -0.015023532 -0.023153893 -0.0067080312 -0.015208671 -334.64671 0 278641 -334.64671 -334.64671 0.0040817765 0.0089769702 0.0075862003 -0.0043178411 -334.64671 0 Loop time of 12.3458 on 1 procs for 399 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 = -334.644209066 -334.646711243 -334.646711243 Force two-norm initial, final = 0.744002 1.52324e-05 Force max component initial, final = 0.684444 1.07205e-05 Final line search alpha, max atom move = 1 1.07205e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.061 | 11.061 | 11.061 | 0.0 | 89.60 Neigh | 0.50524 | 0.50524 | 0.50524 | 0.0 | 4.09 Comm | 0.31904 | 0.31904 | 0.31904 | 0.0 | 2.58 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.01 Other | | 0.4591 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46144 ave 46144 max 46144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46144 Ave neighs/atom = 397.793 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 : 278641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278641 -334.5366 -334.5366 134.5368 -207.12405 -85.035566 695.77 -334.5366 0 278700 -334.53999 -334.53999 -13.863243 -16.979351 -0.077356789 -24.53302 -334.53999 0 278800 -334.54015 -334.54015 2.4865255 4.2140967 4.0562796 -0.81079991 -334.54015 0 278900 -334.54015 -334.54015 -1.0228446 -1.6152871 0.34053269 -1.7937795 -334.54015 0 279000 -334.54015 -334.54015 0.51805052 1.6581287 3.3044219 -3.4083991 -334.54015 0 279100 -334.54016 -334.54016 -0.18432221 -0.2789876 -0.26271984 -0.011259175 -334.54016 0 279200 -334.54016 -334.54016 -0.035951829 -0.076589485 -0.04435274 0.013086739 -334.54016 0 279300 -334.54016 -334.54016 -0.0064942382 -0.0068448556 0.013731205 -0.026369064 -334.54016 0 279400 -334.54016 -334.54016 2.5288096e-06 2.9001634e-06 5.9701476e-06 -1.2838821e-06 -334.54016 0 279415 -334.54016 -334.54016 -1.7537315e-06 1.9924278e-05 -1.902169e-05 -6.1637819e-06 -334.54016 0 Loop time of 23.617 on 1 procs for 774 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 = -334.536597996 -334.540155089 -334.540155089 Force two-norm initial, final = 0.907118 7.40819e-08 Force max component initial, final = 0.83078 2.38008e-08 Final line search alpha, max atom move = 1 2.38008e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.136 | 21.136 | 21.136 | 0.0 | 89.50 Neigh | 1.0551 | 1.0551 | 1.0551 | 0.0 | 4.47 Comm | 0.40715 | 0.40715 | 0.40715 | 0.0 | 1.72 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0017657 | 0.0017657 | 0.0017657 | 0.0 | 0.01 Other | | 1.017 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46092 ave 46092 max 46092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46092 Ave neighs/atom = 397.345 Neighbor list builds = 98 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 : 279415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279415 -334.41932 -334.41932 150.71158 -271.65707 -54.019861 777.81167 -334.41932 0 279500 -334.42363 -334.42363 -3.7741751 0.8827821 -9.1195765 -3.085731 -334.42363 0 279600 -334.42367 -334.42367 3.9790385 3.9366897 3.5590663 4.4413594 -334.42367 0 279700 -334.42367 -334.42367 -1.8155824 -1.7670069 -2.1301171 -1.5496232 -334.42367 0 279800 -334.42367 -334.42367 0.46381772 -0.090654729 0.053643085 1.4284648 -334.42367 0 279900 -334.42367 -334.42367 0.042520682 0.09123079 0.016586421 0.019744836 -334.42367 0 280000 -334.42367 -334.42367 0.043954416 -0.091949074 0.12178196 0.10203036 -334.42367 0 280100 -334.42367 -334.42367 0.0048246622 0.012067021 0.0035922314 -0.0011852662 -334.42367 0 280200 -334.42367 -334.42367 -0.0010554648 -0.0015420546 -0.00069450961 -0.00092983017 -334.42367 0 280300 -334.42367 -334.42367 5.3089965e-07 -3.2970798e-06 2.9257961e-06 1.9639826e-06 -334.42367 0 280400 -334.42367 -334.42367 8.0365604e-09 4.0424607e-09 6.2074604e-09 1.385976e-08 -334.42367 0 280424 -334.42367 -334.42367 -5.0750694e-09 -7.2910634e-09 -9.7171445e-09 1.7829998e-09 -334.42367 0 Loop time of 30.6015 on 1 procs for 1009 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 = -334.419321609 -334.423673648 -334.423673648 Force two-norm initial, final = 1.02315 1.69091e-11 Force max component initial, final = 0.928941 1.16075e-11 Final line search alpha, max atom move = 1 1.16075e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.74 | 27.74 | 27.74 | 0.0 | 90.65 Neigh | 0.74594 | 0.74594 | 0.74594 | 0.0 | 2.44 Comm | 0.59266 | 0.59266 | 0.59266 | 0.0 | 1.94 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.002212 | 0.002212 | 0.002212 | 0.0 | 0.01 Other | | 1.52 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 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 : 280424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280424 -334.29991 -334.29991 171.10547 -297.99748 -23.765677 835.07956 -334.29991 0 280500 -334.30439 -334.30439 -14.45341 -51.246837 11.926293 -4.0396857 -334.30439 0 280600 -334.30451 -334.30451 -0.35219946 -1.2992827 -0.77816103 1.0208453 -334.30451 0 280700 -334.30451 -334.30451 0.34586602 -0.67184407 0.35793063 1.3515115 -334.30451 0 280800 -334.30451 -334.30451 0.20212767 0.20466192 0.088759544 0.31296153 -334.30451 0 280900 -334.30451 -334.30451 0.034526137 0.13460894 -0.011395107 -0.019635425 -334.30451 0 280943 -334.30451 -334.30451 -0.0043708655 0.020737062 0.020191031 -0.05404069 -334.30451 0 Loop time of 16.2257 on 1 procs for 519 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 = -334.299907604 -334.304510789 -334.304510789 Force two-norm initial, final = 1.09627 8.53976e-05 Force max component initial, final = 0.997582 6.45442e-05 Final line search alpha, max atom move = 1 6.45442e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.295 | 14.295 | 14.295 | 0.0 | 88.10 Neigh | 0.86031 | 0.86031 | 0.86031 | 0.0 | 5.30 Comm | 0.20904 | 0.20904 | 0.20904 | 0.0 | 1.29 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.01 Other | | 0.8594 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46184 ave 46184 max 46184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46184 Ave neighs/atom = 398.138 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 : 280943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280943 -334.18496 -334.18496 170.11137 -298.57319 -4.2420357 813.14934 -334.18496 0 281000 -334.18906 -334.18906 -17.799032 -31.417022 -25.778818 3.7987446 -334.18906 0 281100 -334.18926 -334.18926 0.28333026 -2.2881086 2.2982663 0.83983315 -334.18926 0 281200 -334.18926 -334.18926 2.7002468 1.0950466 1.1860533 5.8196404 -334.18926 0 281300 -334.18926 -334.18926 -0.12888583 0.055271914 -0.11575375 -0.32617566 -334.18926 0 281400 -334.18926 -334.18926 -0.053725205 -0.021046003 -0.010899258 -0.12923035 -334.18926 0 281493 -334.18926 -334.18926 0.0071757677 0.010866208 0.0068076194 0.0038534761 -334.18926 0 Loop time of 17.0784 on 1 procs for 550 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 = -334.184955936 -334.189260524 -334.189260524 Force two-norm initial, final = 1.07074 1.89747e-05 Force max component initial, final = 0.971652 1.29912e-05 Final line search alpha, max atom move = 1 1.29912e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.554 | 15.554 | 15.554 | 0.0 | 91.07 Neigh | 0.51434 | 0.51434 | 0.51434 | 0.0 | 3.01 Comm | 0.26894 | 0.26894 | 0.26894 | 0.0 | 1.57 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.01 Other | | 0.7399 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 281493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281493 -334.07933 -334.07933 145.13032 -309.4343 -11.745551 756.57081 -334.07933 0 281500 -334.08181 -334.08181 200.00287 359.23942 106.05414 134.71504 -334.08181 0 281600 -334.08293 -334.08293 6.9823108 6.3458713 6.1531751 8.4478862 -334.08293 0 281700 -334.08294 -334.08294 -0.54053549 -1.8343014 -0.83921552 1.0519104 -334.08294 0 281800 -334.08294 -334.08294 -0.0035559707 0.27001962 0.71618023 -0.99686776 -334.08294 0 281900 -334.08294 -334.08294 -0.035991552 0.041195351 -0.079170052 -0.069999955 -334.08294 0 282000 -334.08294 -334.08294 -0.051742968 -0.015481579 -0.08275899 -0.056988335 -334.08294 0 282071 -334.08294 -334.08294 -0.00017720952 0.00082883639 -0.00080047856 -0.00055998638 -334.08294 0 Loop time of 17.9301 on 1 procs for 578 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 = -334.079329933 -334.082944008 -334.082944008 Force two-norm initial, final = 1.00922 1.77111e-06 Force max component initial, final = 0.904294 9.91145e-07 Final line search alpha, max atom move = 1 9.91145e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.032 | 16.032 | 16.032 | 0.0 | 89.41 Neigh | 0.70004 | 0.70004 | 0.70004 | 0.0 | 3.90 Comm | 0.33736 | 0.33736 | 0.33736 | 0.0 | 1.88 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0015948 | 0.0015948 | 0.0015948 | 0.0 | 0.01 Other | | 0.8591 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46069 ave 46069 max 46069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46069 Ave neighs/atom = 397.147 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 : 282071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282071 -333.98664 -333.98664 132.20025 -277.26197 -0.063424958 673.92615 -333.98664 0 282100 -333.98918 -333.98918 -4.4136241 1.3573009 -10.326204 -4.2719691 -333.98918 0 282200 -333.98945 -333.98945 1.012929 1.6966302 0.25451081 1.087646 -333.98945 0 282300 -333.98945 -333.98945 0.15314621 0.59213918 -1.0584961 0.92579559 -333.98945 0 282400 -333.98945 -333.98945 -0.031572294 -0.036356593 -0.029693592 -0.028666697 -333.98945 0 282500 -333.98945 -333.98945 -3.2587799e-05 2.1327609e-05 1.3360064e-05 -0.00013245107 -333.98945 0 282600 -333.98945 -333.98945 -1.0944936e-07 -1.1372209e-07 -8.9664953e-08 -1.2496104e-07 -333.98945 0 282616 -333.98945 -333.98945 2.9673334e-07 1.4076917e-07 1.2781307e-07 6.216178e-07 -333.98945 0 Loop time of 16.6235 on 1 procs for 545 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 = -333.986637606 -333.98945201 -333.98945201 Force two-norm initial, final = 0.899146 7.80805e-10 Force max component initial, final = 0.805706 7.43074e-10 Final line search alpha, max atom move = 1 7.43074e-10 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.143 | 15.143 | 15.143 | 0.0 | 91.10 Neigh | 0.49402 | 0.49402 | 0.49402 | 0.0 | 2.97 Comm | 0.21132 | 0.21132 | 0.21132 | 0.0 | 1.27 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.01 Other | | 0.7732 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45877 ave 45877 max 45877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45877 Ave neighs/atom = 395.491 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 : 282616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282616 -333.90996 -333.90996 102.65356 -240.15903 4.8370138 543.28271 -333.90996 0 282700 -333.91182 -333.91182 -3.0115627 -8.3887604 3.3237338 -3.9696614 -333.91182 0 282800 -333.91185 -333.91185 0.09317209 0.010422888 0.065113823 0.20397956 -333.91185 0 282900 -333.91185 -333.91185 -0.51280846 -0.61635201 -0.51060607 -0.41146729 -333.91185 0 283000 -333.91185 -333.91185 -0.039906135 -0.09773254 0.036565532 -0.058551397 -333.91185 0 283100 -333.91185 -333.91185 -0.0051568071 -0.0063375955 -0.0040704047 -0.005062421 -333.91185 0 283200 -333.91185 -333.91185 -2.3001261e-05 0.00016045654 6.8807819e-05 -0.00029826815 -333.91185 0 283239 -333.91185 -333.91185 1.944569e-05 2.4765117e-05 1.1597235e-05 2.1974718e-05 -333.91185 0 Loop time of 18.7794 on 1 procs for 623 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 = -333.909955429 -333.911849625 -333.911849625 Force two-norm initial, final = 0.733784 6.91235e-08 Force max component initial, final = 0.649663 2.96247e-08 Final line search alpha, max atom move = 1 2.96247e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.877 | 16.877 | 16.877 | 0.0 | 89.87 Neigh | 0.56169 | 0.56169 | 0.56169 | 0.0 | 2.99 Comm | 0.30587 | 0.30587 | 0.30587 | 0.0 | 1.63 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.01 Other | | 1.033 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45848 ave 45848 max 45848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45848 Ave neighs/atom = 395.241 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 : 283239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283239 -333.8511 -333.8511 82.336424 -191.87905 10.629799 428.25852 -333.8511 0 283300 -333.85222 -333.85222 5.2627089 -4.1393674 13.695035 6.232459 -333.85222 0 283400 -333.85224 -333.85224 0.87014019 1.7912627 1.0239491 -0.20479129 -333.85224 0 283500 -333.85224 -333.85224 -0.3932487 -0.095840309 -0.75184425 -0.33206154 -333.85224 0 283600 -333.85224 -333.85224 0.075690086 0.0099989388 0.013005191 0.20406613 -333.85224 0 283700 -333.85224 -333.85224 0.029550051 0.020037202 0.042493769 0.02611918 -333.85224 0 283750 -333.85224 -333.85224 0.00041818502 0.0011336115 0.00017271697 -5.1773409e-05 -333.85224 0 Loop time of 14.952 on 1 procs for 511 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 = -333.851097694 -333.852237006 -333.852237006 Force two-norm initial, final = 0.57902 6.94651e-06 Force max component initial, final = 0.512208 1.52957e-06 Final line search alpha, max atom move = 1 1.52957e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.419 | 13.419 | 13.419 | 0.0 | 89.74 Neigh | 0.43882 | 0.43882 | 0.43882 | 0.0 | 2.93 Comm | 0.28275 | 0.28275 | 0.28275 | 0.0 | 1.89 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.01 Other | | 0.8104 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45856 ave 45856 max 45856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45856 Ave neighs/atom = 395.31 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 : 283750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283750 -333.81146 -333.81146 49.906186 -135.94346 3.0797384 282.58228 -333.81146 0 283800 -333.81195 -333.81195 -3.8486262 -2.7935992 -7.9571028 -0.79517656 -333.81195 0 283900 -333.81197 -333.81197 -4.502235 -6.8499475 -4.4975435 -2.1592142 -333.81197 0 284000 -333.81197 -333.81197 -0.58805062 -0.48681144 -1.2521958 -0.025144607 -333.81197 0 284100 -333.81197 -333.81197 0.16987685 -0.092390499 0.42720301 0.17481803 -333.81197 0 284200 -333.81197 -333.81197 0.0082826693 -0.046388692 0.099338289 -0.028101589 -333.81197 0 284300 -333.81197 -333.81197 -0.062126277 -0.03643491 -0.1255403 -0.024403618 -333.81197 0 284400 -333.81197 -333.81197 -1.3922444e-05 -0.034917871 0.0078020598 0.027074044 -333.81197 0 284500 -333.81197 -333.81197 4.1916008e-06 -0.00029406497 0.00029783997 8.7998021e-06 -333.81197 0 284538 -333.81197 -333.81197 5.2111263e-05 6.767459e-05 5.6654904e-05 3.2004296e-05 -333.81197 0 Loop time of 22.5613 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.811460928 -333.811971148 -333.811971148 Force two-norm initial, final = 0.387002 1.1322e-07 Force max component initial, final = 0.338024 8.09667e-08 Final line search alpha, max atom move = 1 8.09667e-08 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.96 | 20.96 | 20.96 | 0.0 | 92.90 Neigh | 0.3992 | 0.3992 | 0.3992 | 0.0 | 1.77 Comm | 0.29187 | 0.29187 | 0.29187 | 0.0 | 1.29 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0017445 | 0.0017445 | 0.0017445 | 0.0 | 0.01 Other | | 0.9078 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45856 ave 45856 max 45856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45856 Ave neighs/atom = 395.31 Neighbor list builds = 58 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 : 284538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284538 -333.79183 -333.79183 30.055972 -60.615129 8.8240866 141.95896 -333.79183 0 284600 -333.79196 -333.79196 6.3264892 7.2019789 8.7843652 2.9931235 -333.79196 0 284700 -333.79196 -333.79196 1.0598701 1.0204999 1.1923098 0.96680063 -333.79196 0 284800 -333.79196 -333.79196 0.41230852 0.43595796 1.0096955 -0.20872795 -333.79196 0 284900 -333.79196 -333.79196 0.63878336 1.197725 0.48295058 0.23567448 -333.79196 0 285000 -333.79196 -333.79196 -0.0077072366 -0.047499565 0.028792175 -0.0044143197 -333.79196 0 285100 -333.79196 -333.79196 9.3510957e-05 -0.0041355451 0.0026651154 0.0017509626 -333.79196 0 285200 -333.79196 -333.79196 -0.0001707813 -0.0014677495 -0.00084841796 0.0018038236 -333.79196 0 285300 -333.79196 -333.79196 1.4246076e-08 7.0742954e-07 3.1056268e-07 -9.75254e-07 -333.79196 0 285400 -333.79196 -333.79196 -5.7478131e-08 -5.9282592e-08 -1.118978e-07 -1.2539992e-09 -333.79196 0 285490 -333.79196 -333.79196 1.1934483e-08 -2.2307329e-08 7.8600389e-09 5.025074e-08 -333.79196 0 Loop time of 26.8002 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.791827057 -333.79196202 -333.79196202 Force two-norm initial, final = 0.191254 6.7987e-11 Force max component initial, final = 0.169826 6.01141e-11 Final line search alpha, max atom move = 1 6.01141e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.748 | 24.748 | 24.748 | 0.0 | 92.34 Neigh | 0.14348 | 0.14348 | 0.14348 | 0.0 | 0.54 Comm | 0.33768 | 0.33768 | 0.33768 | 0.0 | 1.26 Output | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.00 Modify | 0.002079 | 0.002079 | 0.002079 | 0.0 | 0.01 Other | | 1.569 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45880 ave 45880 max 45880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45880 Ave neighs/atom = 395.517 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 : 285490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285490 -333.79269 -333.79269 -2.3938838 1.5365297 2.6549364 -11.373117 -333.79269 0 285500 -333.79269 -333.79269 2.4363529 5.1175071 0.029864145 2.1616874 -333.79269 0 285600 -333.7927 -333.7927 -0.58814925 1.3019758 -1.7817391 -1.2846844 -333.7927 0 285700 -333.7927 -333.7927 0.12977682 -0.020482547 0.32900196 0.080811056 -333.7927 0 285800 -333.7927 -333.7927 0.037750384 0.2223892 -0.01991088 -0.089227168 -333.7927 0 285900 -333.7927 -333.7927 -0.0001325105 -0.00012405221 -0.00030553785 3.2058546e-05 -333.7927 0 286000 -333.7927 -333.7927 -0.00020681081 -0.00017528936 -0.00022852871 -0.00021661437 -333.7927 0 286100 -333.7927 -333.7927 2.2477325e-06 3.0576335e-06 2.4158114e-06 1.2697527e-06 -333.7927 0 286200 -333.7927 -333.7927 8.4914542e-09 1.2882978e-08 5.3516341e-09 7.2397507e-09 -333.7927 0 Loop time of 19.8863 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 = -333.792685768 -333.792697713 -333.792697713 Force two-norm initial, final = 0.0197569 2.19979e-11 Force max component initial, final = 0.0136064 1.54127e-11 Final line search alpha, max atom move = 1 1.54127e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.349 | 18.349 | 18.349 | 0.0 | 92.27 Neigh | 0.042451 | 0.042451 | 0.042451 | 0.0 | 0.21 Comm | 0.37041 | 0.37041 | 0.37041 | 0.0 | 1.86 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.0015585 | 0.0015585 | 0.0015585 | 0.0 | 0.01 Other | | 1.122 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45888 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45888 Ave neighs/atom = 395.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286200 -333.81406 -333.81406 -34.671924 59.814835 -7.0813347 -156.74927 -333.81406 0 286300 -333.81422 -333.81422 -0.57086474 -0.46593714 -1.0021438 -0.24451327 -333.81422 0 286400 -333.81422 -333.81422 -0.023113826 -0.048960818 -0.14091623 0.12053557 -333.81422 0 286500 -333.81422 -333.81422 -0.41519268 -0.47177967 -0.21741065 -0.55638771 -333.81422 0 286600 -333.81422 -333.81422 0.027791934 -0.22822609 0.4125894 -0.1009875 -333.81422 0 286700 -333.81422 -333.81422 -0.016038612 -0.035831373 0.0014364365 -0.0137209 -333.81422 0 286733 -333.81422 -333.81422 0.0073714046 -0.02094362 -0.020092331 0.063150165 -333.81422 0 Loop time of 15.1202 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 = -333.814058524 -333.814218514 -333.814218514 Force two-norm initial, final = 0.207556 8.49535e-05 Force max component initial, final = 0.187529 7.55518e-05 Final line search alpha, max atom move = 1 7.55518e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.917 | 13.917 | 13.917 | 0.0 | 92.04 Neigh | 0.26773 | 0.26773 | 0.26773 | 0.0 | 1.77 Comm | 0.31424 | 0.31424 | 0.31424 | 0.0 | 2.08 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.01745 | 0.01745 | 0.01745 | 0.0 | 0.12 Other | | 0.6035 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45920 ave 45920 max 45920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45920 Ave neighs/atom = 395.862 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 : 286733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286733 -333.85555 -333.85555 -57.472498 124.41773 -4.2375057 -292.59772 -333.85555 0 286800 -333.85609 -333.85609 3.329834 0.75156052 2.4407319 6.7972095 -333.85609 0 286900 -333.85611 -333.85611 0.17430738 -0.5219127 -0.041390433 1.0862253 -333.85611 0 287000 -333.85611 -333.85611 -0.10468424 -0.059594535 -0.13208346 -0.12237474 -333.85611 0 287100 -333.85611 -333.85611 4.1124687e-07 -6.7739134e-07 1.9487344e-07 1.7162585e-06 -333.85611 0 287200 -333.85611 -333.85611 1.7823667e-08 -1.0036756e-06 8.3806771e-07 2.1907891e-07 -333.85611 0 287300 -333.85611 -333.85611 -4.4570097e-08 -1.0205583e-07 -1.336107e-08 -1.829339e-08 -333.85611 0 287400 -333.85611 -333.85611 4.9885961e-09 4.1777773e-09 1.299565e-09 9.488446e-09 -333.85611 0 287404 -333.85611 -333.85611 -1.2134423e-09 6.1538724e-09 -2.9330837e-09 -6.8611158e-09 -333.85611 0 Loop time of 19.2107 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 = -333.855553911 -333.856106 -333.856106 Force two-norm initial, final = 0.392571 1.17046e-11 Force max component initial, final = 0.350031 8.20825e-12 Final line search alpha, max atom move = 1 8.20825e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.45 | 17.45 | 17.45 | 0.0 | 90.83 Neigh | 0.47948 | 0.47948 | 0.47948 | 0.0 | 2.50 Comm | 0.40002 | 0.40002 | 0.40002 | 0.0 | 2.08 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 0.01 Other | | 0.8798 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45933 ave 45933 max 45933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45933 Ave neighs/atom = 395.974 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 : 287404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287404 -333.91604 -333.91604 -77.947922 188.81512 -3.4180157 -419.24087 -333.91604 0 287500 -333.91719 -333.91719 0.14666214 0.1104026 -0.90106832 1.2306521 -333.91719 0 287600 -333.91719 -333.91719 -0.87968853 -0.40019513 -1.1711373 -1.0677332 -333.91719 0 287700 -333.91719 -333.91719 -0.6368147 -1.0820595 -0.55689892 -0.27148568 -333.91719 0 287800 -333.91719 -333.91719 -0.16445904 -0.22578649 -0.11755623 -0.15003439 -333.91719 0 287900 -333.91719 -333.91719 -0.021619379 0.025718032 -0.064609201 -0.025966967 -333.91719 0 288000 -333.91719 -333.91719 0.066864009 0.090116641 0.14985019 -0.039374801 -333.91719 0 288100 -333.91719 -333.91719 0.0034285721 -0.0018895723 0.0059156801 0.0062596086 -333.91719 0 288200 -333.91719 -333.91719 5.1161015e-06 -2.9337287e-05 0.00017304449 -0.0001283589 -333.91719 0 288300 -333.91719 -333.91719 1.0688702e-08 -3.808127e-08 9.327728e-08 -2.3129904e-08 -333.91719 0 288350 -333.91719 -333.91719 -9.3331595e-09 -1.0902923e-08 -7.4916368e-09 -9.6049189e-09 -333.91719 0 Loop time of 27.069 on 1 procs for 946 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.916038726 -333.917191792 -333.917191792 Force two-norm initial, final = 0.567484 2.133e-11 Force max component initial, final = 0.501481 1.30381e-11 Final line search alpha, max atom move = 1 1.30381e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.007 | 25.007 | 25.007 | 0.0 | 92.38 Neigh | 0.56199 | 0.56199 | 0.56199 | 0.0 | 2.08 Comm | 0.43928 | 0.43928 | 0.43928 | 0.0 | 1.62 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0020635 | 0.0020635 | 0.0020635 | 0.0 | 0.01 Other | | 1.058 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45926 ave 45926 max 45926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45926 Ave neighs/atom = 395.914 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 : 288350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288350 -333.99422 -333.99422 -105.04563 226.24716 -3.1838856 -538.20017 -333.99422 0 288400 -333.99603 -333.99603 -7.5343123 2.560178 2.4989346 -27.66205 -333.99603 0 288500 -333.99614 -333.99614 7.3524854 13.157235 7.0425422 1.8576792 -333.99614 0 288600 -333.99615 -333.99615 -1.9459126 -0.80595238 -0.79107061 -4.2407149 -333.99615 0 288700 -333.99615 -333.99615 2.3843153 1.3878603 3.4761171 2.2889685 -333.99615 0 288800 -333.99615 -333.99615 0.26514926 0.22567974 0.45028202 0.11948603 -333.99615 0 288900 -333.99615 -333.99615 -0.027518267 0.093656555 -0.0024838351 -0.17372752 -333.99615 0 289000 -333.99615 -333.99615 -0.0013939427 -0.0034182515 0.0089525621 -0.0097161386 -333.99615 0 289100 -333.99615 -333.99615 0.0030209103 0.0033273432 0.0029684879 0.0027668998 -333.99615 0 289200 -333.99615 -333.99615 -1.1609681e-06 -1.5665647e-06 -1.0747528e-06 -8.4158685e-07 -333.99615 0 289268 -333.99615 -333.99615 -7.1071131e-08 -8.1454657e-08 -4.8411463e-08 -8.3347273e-08 -333.99615 0 Loop time of 27.4056 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 = -333.994221012 -333.996152925 -333.996152925 Force two-norm initial, final = 0.720859 1.52499e-10 Force max component initial, final = 0.643685 9.96926e-11 Final line search alpha, max atom move = 1 9.96926e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.067 | 24.067 | 24.067 | 0.0 | 87.82 Neigh | 1.6785 | 1.6785 | 1.6785 | 0.0 | 6.12 Comm | 0.38769 | 0.38769 | 0.38769 | 0.0 | 1.41 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0020485 | 0.0020485 | 0.0020485 | 0.0 | 0.01 Other | | 1.27 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45932 ave 45932 max 45932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45932 Ave neighs/atom = 395.966 Neighbor list builds = 180 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289268 -334.08824 -334.08824 -136.37402 257.03462 -4.5623798 -661.59429 -334.08824 0 289300 -334.09081 -334.09081 -35.301938 -0.81328616 -52.435835 -52.656692 -334.09081 0 289400 -334.09104 -334.09104 3.0951572 7.1451148 -3.0660205 5.2063772 -334.09104 0 289500 -334.09105 -334.09105 0.68621464 0.43280672 3.6904848 -2.0646476 -334.09105 0 289600 -334.09105 -334.09105 -0.16671456 -0.28570276 -0.011636253 -0.20280465 -334.09105 0 289700 -334.09105 -334.09105 0.0011451649 0.016185474 0.033332049 -0.046082028 -334.09105 0 289741 -334.09105 -334.09105 3.5193793e-05 0.00015236739 6.8116187e-06 -5.3597632e-05 -334.09105 0 Loop time of 13.844 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 = -334.08823522 -334.091045533 -334.091045533 Force two-norm initial, final = 0.875129 7.3337e-07 Force max component initial, final = 0.791112 1.82116e-07 Final line search alpha, max atom move = 1 1.82116e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.645 | 12.645 | 12.645 | 0.0 | 91.34 Neigh | 0.47333 | 0.47333 | 0.47333 | 0.0 | 3.42 Comm | 0.14133 | 0.14133 | 0.14133 | 0.0 | 1.02 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.01 Other | | 0.5827 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46020 ave 46020 max 46020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46020 Ave neighs/atom = 396.724 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 : 289741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289741 -334.19507 -334.19507 -133.96852 301.47421 6.1574323 -709.53721 -334.19507 0 289800 -334.19845 -334.19845 -4.7346234 5.455368 -15.620168 -4.0390706 -334.19845 0 289900 -334.19859 -334.19859 -0.94032473 -2.206002 2.3426409 -2.957613 -334.19859 0 290000 -334.1986 -334.1986 -0.37735077 3.2709064 -0.13686565 -4.266093 -334.1986 0 290100 -334.1986 -334.1986 0.032300367 -0.075516695 -0.11379639 0.28621418 -334.1986 0 290177 -334.1986 -334.1986 0.00023630632 0.015839022 -0.012786998 -0.0023431048 -334.1986 0 Loop time of 13.0969 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 = -334.195070285 -334.198597863 -334.198597863 Force two-norm initial, final = 0.952147 2.55735e-05 Force max component initial, final = 0.848241 1.89259e-05 Final line search alpha, max atom move = 1 1.89259e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.509 | 11.509 | 11.509 | 0.0 | 87.87 Neigh | 0.55792 | 0.55792 | 0.55792 | 0.0 | 4.26 Comm | 0.29222 | 0.29222 | 0.29222 | 0.0 | 2.23 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.01 Other | | 0.7369 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46104 ave 46104 max 46104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46104 Ave neighs/atom = 397.448 Neighbor list builds = 92 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 : 290177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290177 -334.31071 -334.31071 -136.78994 309.0924 18.724118 -738.18633 -334.31071 0 290200 -334.31417 -334.31417 -24.699107 -43.334438 -6.6373444 -24.12554 -334.31417 0 290300 -334.3147 -334.3147 7.4992936 4.465437 19.249529 -1.2170851 -334.3147 0 290400 -334.3147 -334.3147 0.63586145 -0.22212361 0.1362308 1.9934772 -334.3147 0 290500 -334.3147 -334.3147 0.023930672 0.24633548 0.46372838 -0.63827185 -334.3147 0 290600 -334.3147 -334.3147 -0.071000443 -0.097756281 -0.11733718 0.0020921338 -334.3147 0 290700 -334.3147 -334.3147 -0.0011315458 0.0085079212 -0.0010315175 -0.010871041 -334.3147 0 290800 -334.3147 -334.3147 -0.0057644387 -0.014916521 -0.0049667778 0.0025899826 -334.3147 0 290809 -334.3147 -334.3147 0.0019842227 -0.0025482235 -0.00304269 0.011543582 -334.3147 0 Loop time of 18.2205 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 = -334.310708736 -334.314703241 -334.314703241 Force two-norm initial, final = 0.990225 1.80219e-05 Force max component initial, final = 0.882268 1.37992e-05 Final line search alpha, max atom move = 1 1.37992e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.718 | 16.718 | 16.718 | 0.0 | 91.75 Neigh | 0.31495 | 0.31495 | 0.31495 | 0.0 | 1.73 Comm | 0.30774 | 0.30774 | 0.30774 | 0.0 | 1.69 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.01 Other | | 0.8786 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46176 ave 46176 max 46176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46176 Ave neighs/atom = 398.069 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 : 290809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290809 -334.42988 -334.42988 -150.36062 288.2129 34.164923 -773.45968 -334.42988 0 290900 -334.43415 -334.43415 -1.0603925 -8.7856204 -1.4644295 7.0688724 -334.43415 0 291000 -334.43418 -334.43418 0.32994475 -0.42121908 2.280496 -0.86944264 -334.43418 0 291100 -334.43418 -334.43418 -2.2196482 -2.40953 -1.7298692 -2.5195456 -334.43418 0 291200 -334.43418 -334.43418 0.58241964 0.17227557 0.581385 0.99359835 -334.43418 0 291300 -334.43418 -334.43418 0.013254123 0.074650189 0.06623215 -0.10111997 -334.43418 0 291400 -334.43418 -334.43418 0.011486477 0.013567502 -0.02359553 0.044487459 -334.43418 0 291500 -334.43418 -334.43418 -0.010120631 -0.010120881 -0.0086909946 -0.011550016 -334.43418 0 291512 -334.43418 -334.43418 0.020749524 0.055480493 0.048095405 -0.041327326 -334.43418 0 Loop time of 20.4404 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.429878681 -334.434184612 -334.434184612 Force two-norm initial, final = 1.02114 0.000101867 Force max component initial, final = 0.924204 6.62583e-05 Final line search alpha, max atom move = 1 6.62583e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.431 | 18.431 | 18.431 | 0.0 | 90.17 Neigh | 0.67449 | 0.67449 | 0.67449 | 0.0 | 3.30 Comm | 0.42206 | 0.42206 | 0.42206 | 0.0 | 2.06 Output | 0.020677 | 0.020677 | 0.020677 | 0.0 | 0.10 Modify | 0.021867 | 0.021867 | 0.021867 | 0.0 | 0.11 Other | | 0.8706 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46057 ave 46057 max 46057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46057 Ave neighs/atom = 397.043 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 : 291512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291512 -334.54629 -334.54629 -136.81834 258.68091 56.420521 -725.55645 -334.54629 0 291600 -334.55019 -334.55019 0.27627963 14.572017 -41.387771 27.644594 -334.55019 0 291700 -334.55034 -334.55034 -2.4759862 -3.2618122 -3.7192749 -0.4468714 -334.55034 0 291800 -334.55034 -334.55034 0.36605289 1.3058749 0.58485058 -0.79256679 -334.55034 0 291900 -334.55034 -334.55034 0.83729724 -0.31766528 0.58578774 2.2437693 -334.55034 0 292000 -334.55034 -334.55034 0.42851923 0.72691073 0.2800219 0.27862506 -334.55034 0 292100 -334.55034 -334.55034 0.24486804 0.067146969 0.14572408 0.52173307 -334.55034 0 292200 -334.55034 -334.55034 0.074190676 0.13970998 -0.033328315 0.11619037 -334.55034 0 292300 -334.55034 -334.55034 -0.025936895 -0.065652028 -0.021216113 0.009057455 -334.55034 0 292400 -334.55034 -334.55034 -0.0048240128 0.0060018051 -0.025846949 0.0053731054 -334.55034 0 292448 -334.55034 -334.55034 0.0048229117 0.0046689194 0.0074898755 0.0023099404 -334.55034 0 Loop time of 27.3812 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.546294827 -334.550344273 -334.550344273 Force two-norm initial, final = 0.956546 1.18385e-05 Force max component initial, final = 0.866746 8.94561e-06 Final line search alpha, max atom move = 1 8.94561e-06 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.057 | 25.057 | 25.057 | 0.0 | 91.51 Neigh | 0.76468 | 0.76468 | 0.76468 | 0.0 | 2.79 Comm | 0.46472 | 0.46472 | 0.46472 | 0.0 | 1.70 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.022441 | 0.022441 | 0.022441 | 0.0 | 0.08 Other | | 1.072 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46049 ave 46049 max 46049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46049 Ave neighs/atom = 396.974 Neighbor list builds = 122 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 : 292448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292448 -334.65267 -334.65267 -120.21386 191.43824 89.091995 -641.1718 -334.65267 0 292500 -334.65582 -334.65582 19.733686 55.52432 43.7829 -40.106162 -334.65582 0 292600 -334.65599 -334.65599 -4.7273533 -10.229696 8.5825344 -12.534899 -334.65599 0 292700 -334.656 -334.656 -0.0077197439 -0.12917731 0.3443618 -0.23834372 -334.656 0 292800 -334.656 -334.656 -0.36471476 -0.58078192 -0.40127938 -0.11208296 -334.656 0 292900 -334.656 -334.656 0.00059301306 0.009369929 0.0050467636 -0.012637653 -334.656 0 293000 -334.656 -334.656 -0.0017358753 -0.011030073 0.017807481 -0.011985034 -334.656 0 293100 -334.656 -334.656 -0.00016995028 -0.0022714905 -0.0013714255 0.0031330652 -334.656 0 293200 -334.656 -334.656 4.8884849e-05 -0.00010608364 0.00016758554 8.5152645e-05 -334.656 0 293300 -334.656 -334.656 1.9780134e-09 4.1976882e-09 9.1844825e-09 -7.4481304e-09 -334.656 0 293317 -334.656 -334.656 1.2126512e-09 -1.2427419e-08 -3.7534525e-09 1.9818825e-08 -334.656 0 Loop time of 25.7999 on 1 procs for 869 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 = -334.652672481 -334.65599618 -334.65599618 Force two-norm initial, final = 0.83802 3.50887e-11 Force max component initial, final = 0.765755 2.36748e-11 Final line search alpha, max atom move = 1 2.36748e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.111 | 23.111 | 23.111 | 0.0 | 89.58 Neigh | 0.97515 | 0.97515 | 0.97515 | 0.0 | 3.78 Comm | 0.63763 | 0.63763 | 0.63763 | 0.0 | 2.47 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0019169 | 0.0019169 | 0.0019169 | 0.0 | 0.01 Other | | 1.074 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46069 ave 46069 max 46069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46069 Ave neighs/atom = 397.147 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 : 293317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293317 -334.74139 -334.74139 -96.509494 118.17283 114.95285 -522.65416 -334.74139 0 293400 -334.74363 -334.74363 -2.9609044 9.8182563 -11.74894 -6.9520296 -334.74363 0 293500 -334.74366 -334.74366 -1.4433998 2.8132324 -7.0785702 -0.064861712 -334.74366 0 293600 -334.74367 -334.74367 6.1449631 8.1004652 2.5967266 7.7376976 -334.74367 0 293700 -334.74367 -334.74367 -0.0091899972 0.04860233 -0.043274316 -0.032898005 -334.74367 0 293800 -334.74367 -334.74367 0.02056491 -0.0023422388 0.0045320015 0.059504966 -334.74367 0 293900 -334.74367 -334.74367 -0.055056151 -0.043564385 -0.043774569 -0.077829499 -334.74367 0 293987 -334.74367 -334.74367 0.0021585676 0.0028008386 -0.00033530359 0.0040101677 -334.74367 0 Loop time of 19.8705 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.741389766 -334.743668482 -334.743668482 Force two-norm initial, final = 0.681482 9.57681e-06 Force max component initial, final = 0.624077 4.78927e-06 Final line search alpha, max atom move = 1 4.78927e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.566 | 17.566 | 17.566 | 0.0 | 88.40 Neigh | 0.9402 | 0.9402 | 0.9402 | 0.0 | 4.73 Comm | 0.31985 | 0.31985 | 0.31985 | 0.0 | 1.61 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.01 Other | | 1.043 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46101 ave 46101 max 46101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46101 Ave neighs/atom = 397.422 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293987 -334.80585 -334.80585 -58.656432 37.038891 151.98666 -364.99485 -334.80585 0 294000 -334.80672 -334.80672 -31.684675 -68.536432 62.586623 -89.104216 -334.80672 0 294100 -334.80703 -334.80703 -1.3659182 -1.2501086 -1.2276876 -1.6199585 -334.80703 0 294200 -334.80704 -334.80704 -2.0192117 -5.4236626 1.1159844 -1.749957 -334.80704 0 294300 -334.80704 -334.80704 -0.00055251758 0.024849319 -0.16425791 0.13775103 -334.80704 0 294400 -334.80704 -334.80704 -0.0062614949 0.02557446 -0.022855396 -0.021503548 -334.80704 0 294483 -334.80704 -334.80704 0.0043247792 -0.0066923349 0.011670449 0.0079962236 -334.80704 0 Loop time of 14.5809 on 1 procs for 496 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.805854299 -334.807042908 -334.807042908 Force two-norm initial, final = 0.493697 2.07131e-05 Force max component initial, final = 0.435756 1.39302e-05 Final line search alpha, max atom move = 1 1.39302e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.166 | 13.166 | 13.166 | 0.0 | 90.30 Neigh | 0.61414 | 0.61414 | 0.61414 | 0.0 | 4.21 Comm | 0.23515 | 0.23515 | 0.23515 | 0.0 | 1.61 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.01 Other | | 0.5642 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294483 -334.84179 -334.84179 -28.22998 -67.194113 174.23412 -191.72995 -334.84179 0 294500 -334.84211 -334.84211 2.1641445 2.6377024 3.7140503 0.14068082 -334.84211 0 294600 -334.84217 -334.84217 -3.233577 -4.7537186 -1.3889565 -3.5580559 -334.84217 0 294700 -334.84217 -334.84217 0.14579686 0.48789952 0.059361297 -0.10987022 -334.84217 0 294800 -334.84217 -334.84217 -0.0061374298 -0.0050641153 -0.010720505 -0.0026276697 -334.84217 0 294845 -334.84217 -334.84217 0.005323797 -0.0065446596 0.00076601649 0.021750034 -334.84217 0 Loop time of 10.5045 on 1 procs for 362 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 = -334.841791093 -334.842166491 -334.842166491 Force two-norm initial, final = 0.32872 2.72155e-05 Force max component initial, final = 0.228878 2.59664e-05 Final line search alpha, max atom move = 1 2.59664e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.623 | 9.623 | 9.623 | 0.0 | 91.61 Neigh | 0.26855 | 0.26855 | 0.26855 | 0.0 | 2.56 Comm | 0.19839 | 0.19839 | 0.19839 | 0.0 | 1.89 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.01 Other | | 0.4136 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 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 : 294845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294845 -334.84802 -334.84802 -11.645289 -186.5953 188.36188 -36.702447 -334.84802 0 294900 -334.84809 -334.84809 -0.38210024 -0.92398845 -1.4424306 1.2201184 -334.84809 0 295000 -334.84809 -334.84809 1.1638802 0.38040096 2.2659588 0.84528083 -334.84809 0 295100 -334.84809 -334.84809 -0.44680488 0.030472666 -1.4267011 0.055813764 -334.84809 0 295200 -334.84809 -334.84809 0.13456376 0.12313994 0.13051661 0.15003474 -334.84809 0 295300 -334.84809 -334.84809 -0.0046379294 -0.04920057 -0.016781212 0.052067993 -334.84809 0 295346 -334.84809 -334.84809 -0.00055025779 -0.00043422027 -0.00058587704 -0.00063067605 -334.84809 0 Loop time of 14.1024 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 = -334.848019056 -334.848088475 -334.848088475 Force two-norm initial, final = 0.320225 1.73211e-06 Force max component initial, final = 0.224848 7.52844e-07 Final line search alpha, max atom move = 1 7.52844e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.148 | 13.148 | 13.148 | 0.0 | 93.23 Neigh | 0.10197 | 0.10197 | 0.10197 | 0.0 | 0.72 Comm | 0.23568 | 0.23568 | 0.23568 | 0.0 | 1.67 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.01 Other | | 0.6159 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 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 : 295346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295346 -334.82685 -334.82685 21.826444 -272.61155 206.3032 131.78768 -334.82685 0 295400 -334.82707 -334.82707 7.6033233 4.0373094 11.753153 7.0195076 -334.82707 0 295500 -334.82708 -334.82708 -0.50259021 -3.5720933 1.3013578 0.76296491 -334.82708 0 295600 -334.82708 -334.82708 -0.46826786 -1.1484211 0.12560424 -0.38198668 -334.82708 0 295700 -334.82708 -334.82708 -1.7469816 -1.8380926 -1.2533318 -2.1495203 -334.82708 0 295800 -334.82708 -334.82708 0.032697431 0.2645074 0.11948339 -0.2858985 -334.82708 0 295900 -334.82708 -334.82708 0.014747135 -0.014566041 0.014169178 0.044638269 -334.82708 0 296000 -334.82708 -334.82708 -0.0092168367 -0.0040961882 -0.011930427 -0.011623895 -334.82708 0 296100 -334.82708 -334.82708 -5.3010393e-05 0.00099844675 0.00067894317 -0.0018364211 -334.82708 0 296119 -334.82708 -334.82708 1.2389314e-05 3.9287149e-05 2.1456709e-05 -2.3575916e-05 -334.82708 0 Loop time of 22.0061 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 = -334.826853737 -334.827083594 -334.827083594 Force two-norm initial, final = 0.440272 4.37556e-07 Force max component initial, final = 0.325412 7.54698e-08 Final line search alpha, max atom move = 1 7.54698e-08 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.431 | 20.431 | 20.431 | 0.0 | 92.84 Neigh | 0.26855 | 0.26855 | 0.26855 | 0.0 | 1.22 Comm | 0.4021 | 0.4021 | 0.4021 | 0.0 | 1.83 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0016487 | 0.0016487 | 0.0016487 | 0.0 | 0.01 Other | | 0.9025 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46097 ave 46097 max 46097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46097 Ave neighs/atom = 397.388 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 : 296119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296119 -334.78372 -334.78372 59.547722 -324.12031 218.67375 284.08972 -334.78372 0 296200 -334.78441 -334.78441 -4.517041 -0.90988923 -4.5413177 -8.099916 -334.78441 0 296300 -334.78441 -334.78441 1.1340271 0.84099935 2.5017454 0.059336407 -334.78441 0 296400 -334.78441 -334.78441 -0.030965997 -0.028961212 -0.029751897 -0.034184883 -334.78441 0 296452 -334.78441 -334.78441 -0.0041641506 -3.6329928e-05 -0.0046014755 -0.0078546463 -334.78441 0 Loop time of 9.51573 on 1 procs for 333 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.783722999 -334.784412738 -334.784412738 Force two-norm initial, final = 0.585285 1.12064e-05 Force max component initial, final = 0.386911 9.37539e-06 Final line search alpha, max atom move = 1 9.37539e-06 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5208 | 8.5208 | 8.5208 | 0.0 | 89.54 Neigh | 0.36332 | 0.36332 | 0.36332 | 0.0 | 3.82 Comm | 0.12284 | 0.12284 | 0.12284 | 0.0 | 1.29 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.01 Other | | 0.508 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46055 ave 46055 max 46055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46055 Ave neighs/atom = 397.026 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 : 296452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296452 -334.73282 -334.73282 64.406263 -7.4391497 -121.90967 322.56761 -334.73282 0 296500 -334.73358 -334.73358 10.803714 -5.72593 -15.578565 53.715638 -334.73358 0 296600 -334.73361 -334.73361 -2.4298188 -0.13237731 -4.9419646 -2.2151145 -334.73361 0 296700 -334.73361 -334.73361 0.025125252 -0.0089345747 0.0089247045 0.075385626 -334.73361 0 296800 -334.73361 -334.73361 0.0008826652 -0.010238172 -0.0023715294 0.015257697 -334.73361 0 296900 -334.73361 -334.73361 -1.6157016e-08 -1.1634407e-08 -3.6715492e-08 -1.2114792e-10 -334.73361 0 297000 -334.73361 -334.73361 -1.6827178e-07 -9.7022335e-08 -2.373083e-07 -1.704847e-07 -334.73361 0 297074 -334.73361 -334.73361 1.3994721e-09 1.8814194e-09 1.2100004e-09 1.1069966e-09 -334.73361 0 Loop time of 17.7273 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 = -334.732818921 -334.73361002 -334.73361002 Force two-norm initial, final = 0.427274 3.91916e-12 Force max component initial, final = 0.385089 2.2463e-12 Final line search alpha, max atom move = 1 2.2463e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.168 | 16.168 | 16.168 | 0.0 | 91.20 Neigh | 0.50592 | 0.50592 | 0.50592 | 0.0 | 2.85 Comm | 0.31815 | 0.31815 | 0.31815 | 0.0 | 1.79 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.01 Other | | 0.7337 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46067 ave 46067 max 46067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46067 Ave neighs/atom = 397.129 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 : 297074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297074 -334.66611 -334.66611 86.601125 -354.20859 184.28142 429.73054 -334.66611 0 297100 -334.66744 -334.66744 4.11221 6.9525074 16.361571 -10.977448 -334.66744 0 297200 -334.66756 -334.66756 -0.58837833 1.0483767 -1.6540261 -1.1594856 -334.66756 0 297300 -334.66756 -334.66756 -0.3936748 -1.3305423 -0.034422027 0.18393991 -334.66756 0 297400 -334.66756 -334.66756 0.041383164 -0.3295936 0.79610471 -0.34236162 -334.66756 0 297500 -334.66756 -334.66756 0.072939851 0.060731199 0.0084319954 0.14965636 -334.66756 0 297600 -334.66756 -334.66756 0.0020391643 0.021937243 0.0013129518 -0.017132702 -334.66756 0 297619 -334.66756 -334.66756 -0.0038742656 -0.0077594362 0.0018470808 -0.0057104415 -334.66756 0 Loop time of 15.641 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 = -334.666107663 -334.667563418 -334.667563418 Force two-norm initial, final = 0.716543 1.2668e-05 Force max component initial, final = 0.51307 9.26853e-06 Final line search alpha, max atom move = 1 9.26853e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.888 | 13.888 | 13.888 | 0.0 | 88.79 Neigh | 0.48227 | 0.48227 | 0.48227 | 0.0 | 3.08 Comm | 0.34564 | 0.34564 | 0.34564 | 0.0 | 2.21 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.01 Other | | 0.9236 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46034 ave 46034 max 46034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46034 Ave neighs/atom = 396.845 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 : 297619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297619 -334.59375 -334.59375 90.132934 -367.34215 168.08644 469.65451 -334.59375 0 297700 -334.59543 -334.59543 -0.74250184 -3.9952155 5.3941068 -3.6263967 -334.59543 0 297800 -334.59544 -334.59544 -0.07579847 -0.97337067 -0.87696326 1.6229385 -334.59544 0 297900 -334.59544 -334.59544 -0.04703351 0.28311033 -0.069046541 -0.35516431 -334.59544 0 298000 -334.59544 -334.59544 0.0002537799 -0.0057442322 0.0013156121 0.0051899598 -334.59544 0 298100 -334.59544 -334.59544 -5.8669861e-08 1.5170313e-07 3.6751574e-07 -6.9522845e-07 -334.59544 0 298189 -334.59544 -334.59544 -1.1780552e-08 -5.3285782e-09 -1.3135749e-08 -1.6877328e-08 -334.59544 0 Loop time of 16.2487 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 = -334.593753409 -334.595438002 -334.595438002 Force two-norm initial, final = 0.75789 3.22466e-11 Force max component initial, final = 0.560806 2.01499e-11 Final line search alpha, max atom move = 1 2.01499e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.973 | 14.973 | 14.973 | 0.0 | 92.15 Neigh | 0.2971 | 0.2971 | 0.2971 | 0.0 | 1.83 Comm | 0.23205 | 0.23205 | 0.23205 | 0.0 | 1.43 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.01 Other | | 0.7455 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45994 ave 45994 max 45994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45994 Ave neighs/atom = 396.5 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 : 298189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298189 -334.52236 -334.52236 91.571215 -344.03752 149.47197 469.27919 -334.52236 0 298200 -334.52362 -334.52362 -34.121379 -32.571636 -88.315662 18.52316 -334.52362 0 298300 -334.52397 -334.52397 6.8611 10.086194 10.692902 -0.19579656 -334.52397 0 298400 -334.52399 -334.52399 5.872843 4.118955 3.5245536 9.9750203 -334.52399 0 298500 -334.52399 -334.52399 -0.18842116 0.31717349 -1.3179146 0.4354776 -334.52399 0 298600 -334.52399 -334.52399 0.014534267 0.08080126 -0.15140907 0.11421061 -334.52399 0 298700 -334.52399 -334.52399 -0.30938951 -0.050099106 -0.2039169 -0.67415252 -334.52399 0 298800 -334.52399 -334.52399 0.02924898 0.0028312893 0.023401 0.061514649 -334.52399 0 298866 -334.52399 -334.52399 0.00034057827 -0.022938421 0.0055582172 0.018401938 -334.52399 0 Loop time of 19.8173 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 = -334.522356658 -334.523988753 -334.523988753 Force two-norm initial, final = 0.7359 4.15337e-05 Force max component initial, final = 0.560432 2.74058e-05 Final line search alpha, max atom move = 1 2.74058e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.403 | 17.403 | 17.403 | 0.0 | 87.82 Neigh | 0.86013 | 0.86013 | 0.86013 | 0.0 | 4.34 Comm | 0.40147 | 0.40147 | 0.40147 | 0.0 | 2.03 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.021968 | 0.021968 | 0.021968 | 0.0 | 0.11 Other | | 1.131 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45792 ave 45792 max 45792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45792 Ave neighs/atom = 394.759 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 : 298866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298866 -334.45739 -334.45739 85.733891 -300.93714 126.4687 431.6701 -334.45739 0 298900 -334.45863 -334.45863 -25.571654 -39.887137 -4.3810663 -32.446758 -334.45863 0 299000 -334.45874 -334.45874 -0.89903707 -1.3150825 -4.4446641 3.0626353 -334.45874 0 299100 -334.45875 -334.45875 -0.062012302 0.33844306 0.75918843 -1.2836684 -334.45875 0 299200 -334.45875 -334.45875 0.38642453 0.20979405 1.3583775 -0.40889796 -334.45875 0 299300 -334.45875 -334.45875 0.033453112 0.047583499 0.013862352 0.038913484 -334.45875 0 299400 -334.45875 -334.45875 -1.4797885e-05 0.00024672413 -0.00016554502 -0.00012557276 -334.45875 0 299500 -334.45875 -334.45875 4.7624898e-06 1.9672318e-05 -9.8867117e-06 4.5018628e-06 -334.45875 0 299578 -334.45875 -334.45875 5.1254316e-08 9.7000051e-08 1.5195008e-09 5.5243398e-08 -334.45875 0 Loop time of 20.3949 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 = -334.457394234 -334.458745289 -334.458745289 Force two-norm initial, final = 0.663487 1.60023e-10 Force max component initial, final = 0.515589 1.15902e-10 Final line search alpha, max atom move = 1 1.15902e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.511 | 18.511 | 18.511 | 0.0 | 90.76 Neigh | 0.52175 | 0.52175 | 0.52175 | 0.0 | 2.56 Comm | 0.34677 | 0.34677 | 0.34677 | 0.0 | 1.70 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.01 Other | | 1.013 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45783 ave 45783 max 45783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45783 Ave neighs/atom = 394.681 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 : 299578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299578 -334.40294 -334.40294 65.995746 -264.11279 102.9543 359.14572 -334.40294 0 299600 -334.40379 -334.40379 -13.606958 -17.65994 -7.2832604 -15.877673 -334.40379 0 299700 -334.40387 -334.40387 0.64747482 1.841296 1.7843159 -1.6831875 -334.40387 0 299800 -334.40388 -334.40388 2.1556686 1.1360132 2.2518651 3.0791275 -334.40388 0 299900 -334.40388 -334.40388 -0.21941296 -1.259981 0.37259167 0.22915048 -334.40388 0 300000 -334.40388 -334.40388 -0.03011156 -0.086069127 -0.047286135 0.043020582 -334.40388 0 300024 -334.40388 -334.40388 -0.0016009567 -0.0033485373 -0.0066927036 0.0052383709 -334.40388 0 Loop time of 12.8184 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.402940013 -334.403875701 -334.403875701 Force two-norm initial, final = 0.560643 2.15713e-05 Force max component initial, final = 0.429023 7.9949e-06 Final line search alpha, max atom move = 1 7.9949e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.595 | 11.595 | 11.595 | 0.0 | 90.45 Neigh | 0.28087 | 0.28087 | 0.28087 | 0.0 | 2.19 Comm | 0.28002 | 0.28002 | 0.28002 | 0.0 | 2.18 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.021378 | 0.021378 | 0.021378 | 0.0 | 0.17 Other | | 0.6412 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45770 ave 45770 max 45770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45770 Ave neighs/atom = 394.569 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 : 300024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300024 -334.3621 -334.3621 55.576154 -194.50375 79.817881 281.41433 -334.3621 0 300100 -334.36264 -334.36264 -3.8358287 10.273684 9.0103696 -30.79154 -334.36264 0 300200 -334.36265 -334.36265 -0.72473361 -3.0506923 0.026157624 0.85033389 -334.36265 0 300300 -334.36265 -334.36265 0.0020338116 0.13103642 -0.16855564 0.043620658 -334.36265 0 300400 -334.36265 -334.36265 -0.0013631913 0.00049566329 -0.0029509081 -0.001634329 -334.36265 0 300500 -334.36265 -334.36265 -1.2019459e-07 -1.1264145e-06 2.5084538e-07 5.1498536e-07 -334.36265 0 300528 -334.36265 -334.36265 6.8356371e-06 7.0433885e-06 7.4922833e-06 5.9712393e-06 -334.36265 0 Loop time of 14.4603 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 = -334.362101898 -334.362648763 -334.362648763 Force two-norm initial, final = 0.430005 1.43759e-08 Force max component initial, final = 0.336204 8.95112e-09 Final line search alpha, max atom move = 1 8.95112e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.982 | 12.982 | 12.982 | 0.0 | 89.78 Neigh | 0.37466 | 0.37466 | 0.37466 | 0.0 | 2.59 Comm | 0.3582 | 0.3582 | 0.3582 | 0.0 | 2.48 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.01 Other | | 0.7439 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45770 ave 45770 max 45770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45770 Ave neighs/atom = 394.569 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300528 -334.33709 -334.33709 14.513205 -138.67658 33.299311 148.91689 -334.33709 0 300600 -334.33728 -334.33728 -2.2487664 -0.79135159 -3.5444069 -2.4105406 -334.33728 0 300700 -334.33728 -334.33728 -0.67099745 -0.22394246 0.15537402 -1.9444239 -334.33728 0 300800 -334.33728 -334.33728 0.17804951 -1.2558105 0.74576627 1.0441927 -334.33728 0 300900 -334.33728 -334.33728 -0.67423947 -0.43192329 -0.74587932 -0.84491579 -334.33728 0 301000 -334.33728 -334.33728 -0.017074528 -0.022555613 -0.0079920748 -0.020675897 -334.33728 0 301100 -334.33728 -334.33728 -0.00032859403 -0.001055174 -0.0020025441 0.0020719359 -334.33728 0 301200 -334.33728 -334.33728 0.0061036222 0.010636637 0.0042515819 0.0034226475 -334.33728 0 301204 -334.33728 -334.33728 -0.00080247491 -0.0078025376 -0.0039789355 0.0093740483 -334.33728 0 Loop time of 19.2018 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 = -334.337092294 -334.3372802 -334.3372802 Force two-norm initial, final = 0.252786 1.56859e-05 Force max component initial, final = 0.177927 1.11995e-05 Final line search alpha, max atom move = 1 1.11995e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.551 | 17.551 | 17.551 | 0.0 | 91.40 Neigh | 0.37889 | 0.37889 | 0.37889 | 0.0 | 1.97 Comm | 0.43444 | 0.43444 | 0.43444 | 0.0 | 2.26 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0015271 | 0.0015271 | 0.0015271 | 0.0 | 0.01 Other | | 0.8358 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45786 ave 45786 max 45786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45786 Ave neighs/atom = 394.707 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 : 301204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301204 -334.32917 -334.32917 10.921003 -43.990021 8.2457751 68.507254 -334.32917 0 301300 -334.3292 -334.3292 2.6201761 1.7920087 4.4877628 1.5807567 -334.3292 0 301400 -334.3292 -334.3292 1.2070912 1.0263593 0.52731552 2.0675987 -334.3292 0 301500 -334.3292 -334.3292 0.086161614 0.15891955 -0.13750638 0.23707167 -334.3292 0 301600 -334.3292 -334.3292 -0.027431802 -0.015607963 -0.026797335 -0.039890107 -334.3292 0 301670 -334.3292 -334.3292 0.00073888217 0.00010959227 -0.0014407683 0.0035478226 -334.3292 0 Loop time of 13.1314 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.329167982 -334.329198828 -334.329198828 Force two-norm initial, final = 0.0999886 4.73239e-06 Force max component initial, final = 0.0818551 4.23898e-06 Final line search alpha, max atom move = 1 4.23898e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.205 | 12.205 | 12.205 | 0.0 | 92.94 Neigh | 0.13338 | 0.13338 | 0.13338 | 0.0 | 1.02 Comm | 0.13922 | 0.13922 | 0.13922 | 0.0 | 1.06 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.021372 | 0.021372 | 0.021372 | 0.0 | 0.16 Other | | 0.6323 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45808 ave 45808 max 45808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45808 Ave neighs/atom = 394.897 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 : 301670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301670 -334.33871 -334.33871 -23.861507 36.68519 -21.538972 -86.730737 -334.33871 0 301700 -334.33875 -334.33875 -1.8984394 -2.2241398 0.13307471 -3.6042532 -334.33875 0 301800 -334.33876 -334.33876 0.37625271 0.30784734 0.50614443 0.31476635 -334.33876 0 301900 -334.33876 -334.33876 -0.11320423 0.088868189 -0.24667341 -0.18180748 -334.33876 0 302000 -334.33876 -334.33876 -0.02176896 -0.0057886313 -0.03761058 -0.021907669 -334.33876 0 302022 -334.33876 -334.33876 0.012828994 0.018173622 -0.0043730665 0.024686428 -334.33876 0 Loop time of 10.0776 on 1 procs for 352 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.338712639 -334.338757926 -334.338757926 Force two-norm initial, final = 0.118098 3.71734e-05 Force max component initial, final = 0.103631 2.94972e-05 Final line search alpha, max atom move = 1 2.94972e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3282 | 9.3282 | 9.3282 | 0.0 | 92.56 Neigh | 0.2046 | 0.2046 | 0.2046 | 0.0 | 2.03 Comm | 0.14433 | 0.14433 | 0.14433 | 0.0 | 1.43 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.01 Other | | 0.3994 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45846 ave 45846 max 45846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45846 Ave neighs/atom = 395.224 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302022 -334.36518 -334.36518 -35.229206 115.97764 -40.458481 -181.20677 -334.36518 0 302100 -334.36541 -334.36541 -1.8270644 -1.0698566 -1.6076715 -2.803665 -334.36541 0 302200 -334.36542 -334.36542 -0.25278945 -1.7958573 0.64372803 0.39376088 -334.36542 0 302300 -334.36542 -334.36542 0.094480901 0.047512061 0.15084764 0.085083003 -334.36542 0 302400 -334.36542 -334.36542 -8.4620886e-06 0.00017692515 0.0001519893 -0.00035430072 -334.36542 0 302500 -334.36542 -334.36542 2.561226e-09 -2.2249392e-08 4.8024076e-07 -4.5030769e-07 -334.36542 0 302557 -334.36542 -334.36542 -1.0830882e-07 -9.5493942e-08 -1.4268676e-07 -8.6745754e-08 -334.36542 0 Loop time of 15.3004 on 1 procs for 535 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.365184654 -334.36541586 -334.36541586 Force two-norm initial, final = 0.268517 2.32519e-10 Force max component initial, final = 0.216509 1.70482e-10 Final line search alpha, max atom move = 1 1.70482e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.065 | 14.065 | 14.065 | 0.0 | 91.93 Neigh | 0.11847 | 0.11847 | 0.11847 | 0.0 | 0.77 Comm | 0.24072 | 0.24072 | 0.24072 | 0.0 | 1.57 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.021541 | 0.021541 | 0.021541 | 0.0 | 0.14 Other | | 0.8541 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45854 ave 45854 max 45854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45854 Ave neighs/atom = 395.293 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 : 302557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302557 -334.40711 -334.40711 -66.430247 183.84587 -81.240578 -301.89603 -334.40711 0 302600 -334.40766 -334.40766 1.1877428 -14.58873 26.992298 -8.8403398 -334.40766 0 302700 -334.4077 -334.4077 -0.97795038 0.89211787 -3.1398694 -0.68609957 -334.4077 0 302800 -334.4077 -334.4077 0.73055058 0.17012555 0.80916678 1.2123594 -334.4077 0 302900 -334.4077 -334.4077 -0.011552734 0.016666749 0.0099460207 -0.061270971 -334.4077 0 303000 -334.4077 -334.4077 -0.00012204559 2.5412449e-05 -0.00028328127 -0.00010826795 -334.4077 0 303100 -334.4077 -334.4077 2.3479147e-07 -8.6473889e-07 1.0622788e-06 5.0683451e-07 -334.4077 0 303200 -334.4077 -334.4077 8.6390044e-07 -9.7192305e-07 2.1217643e-06 1.4418601e-06 -334.4077 0 303234 -334.4077 -334.4077 1.3510414e-07 -1.1591041e-07 -3.4331691e-08 5.5555452e-07 -334.4077 0 Loop time of 19.4471 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 = -334.407106769 -334.407696228 -334.407696228 Force two-norm initial, final = 0.44373 6.87487e-10 Force max component initial, final = 0.36069 6.63794e-10 Final line search alpha, max atom move = 1 6.63794e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.498 | 17.498 | 17.498 | 0.0 | 89.98 Neigh | 0.72227 | 0.72227 | 0.72227 | 0.0 | 3.71 Comm | 0.3887 | 0.3887 | 0.3887 | 0.0 | 2.00 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.0014102 | 0.0014102 | 0.0014102 | 0.0 | 0.01 Other | | 0.836 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45867 ave 45867 max 45867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45867 Ave neighs/atom = 395.405 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 : 303234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303234 -334.46245 -334.46245 -67.305754 260.29573 -105.96944 -356.24356 -334.46245 0 303300 -334.46337 -334.46337 -6.7950174 -12.979355 -10.651177 3.2454793 -334.46337 0 303400 -334.4634 -334.4634 -0.22950386 0.081214496 0.19169863 -0.9614247 -334.4634 0 303500 -334.4634 -334.4634 0.062227182 0.46131962 -0.60538977 0.3307517 -334.4634 0 303600 -334.4634 -334.4634 0.39812759 0.49584618 0.65730456 0.041232043 -334.4634 0 303700 -334.4634 -334.4634 -0.0012114844 0.0060461337 -0.008526162 -0.0011544249 -334.4634 0 303800 -334.4634 -334.4634 0.00022045538 0.00035508405 1.9909762e-05 0.00028637233 -334.4634 0 303814 -334.4634 -334.4634 6.7951896e-05 1.8172441e-05 0.00012889153 5.6791721e-05 -334.4634 0 Loop time of 16.7691 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.462446289 -334.463401977 -334.463401977 Force two-norm initial, final = 0.556018 2.19891e-07 Force max component initial, final = 0.425577 1.53978e-07 Final line search alpha, max atom move = 1 1.53978e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.386 | 15.386 | 15.386 | 0.0 | 91.75 Neigh | 0.41823 | 0.41823 | 0.41823 | 0.0 | 2.49 Comm | 0.29964 | 0.29964 | 0.29964 | 0.0 | 1.79 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 0.01 Other | | 0.6642 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45882 ave 45882 max 45882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45882 Ave neighs/atom = 395.534 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 : 303814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303814 -334.52795 -334.52795 -82.862733 307.84211 -136.13309 -420.29722 -334.52795 0 303900 -334.52926 -334.52926 -23.308723 -26.804619 -33.820605 -9.300944 -334.52926 0 304000 -334.5293 -334.5293 1.4793738 -1.1316827 3.9738313 1.5959729 -334.5293 0 304100 -334.5293 -334.5293 -0.0064926794 -0.28822247 0.19923103 0.069513399 -334.5293 0 304200 -334.5293 -334.5293 -0.0715025 0.039051322 -0.1528297 -0.10072912 -334.5293 0 304300 -334.5293 -334.5293 0.012317185 0.021889772 0.0055275333 0.009534249 -334.5293 0 304400 -334.5293 -334.5293 2.1408411e-06 5.9718128e-05 -8.7870384e-05 3.4574779e-05 -334.5293 0 304500 -334.5293 -334.5293 -3.5835127e-05 -3.3241643e-05 -3.7508826e-05 -3.6754912e-05 -334.5293 0 304527 -334.5293 -334.5293 6.2792768e-07 3.0874926e-06 3.0145799e-07 -1.5051676e-06 -334.5293 0 Loop time of 20.8845 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.527949023 -334.529297117 -334.529297117 Force two-norm initial, final = 0.659492 6.63456e-09 Force max component initial, final = 0.502043 3.68654e-09 Final line search alpha, max atom move = 1 3.68654e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.649 | 18.649 | 18.649 | 0.0 | 89.30 Neigh | 0.8821 | 0.8821 | 0.8821 | 0.0 | 4.22 Comm | 0.49007 | 0.49007 | 0.49007 | 0.0 | 2.35 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0015588 | 0.0015588 | 0.0015588 | 0.0 | 0.01 Other | | 0.8614 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45889 ave 45889 max 45889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45889 Ave neighs/atom = 395.595 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 : 304527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304527 -334.59943 -334.59943 -89.702145 342.51659 -154.00155 -457.62147 -334.59943 0 304600 -334.60101 -334.60101 -15.442934 -11.044215 -15.095726 -20.188861 -334.60101 0 304700 -334.60105 -334.60105 1.4660518 2.2208916 4.6332479 -2.4559842 -334.60105 0 304800 -334.60105 -334.60105 -0.20920795 -0.15334423 -0.48861683 0.014337205 -334.60105 0 304900 -334.60105 -334.60105 -0.023206067 0.16364083 -0.2351897 0.0019306657 -334.60105 0 304947 -334.60105 -334.60105 0.00019881366 -0.00079210504 -0.0017997221 0.0031882681 -334.60105 0 Loop time of 12.3406 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 = -334.599430519 -334.601048601 -334.601048601 Force two-norm initial, final = 0.724421 5.34112e-06 Force max component initial, final = 0.546555 3.8084e-06 Final line search alpha, max atom move = 1 3.8084e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.061 | 11.061 | 11.061 | 0.0 | 89.63 Neigh | 0.54704 | 0.54704 | 0.54704 | 0.0 | 4.43 Comm | 0.19055 | 0.19055 | 0.19055 | 0.0 | 1.54 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.01 Other | | 0.5409 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46146 ave 46146 max 46146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46146 Ave neighs/atom = 397.81 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 : 304947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304947 -334.67134 -334.67134 -86.16699 352.00103 -166.3646 -444.1374 -334.67134 0 305000 -334.67288 -334.67288 4.1582185 -18.161288 75.849775 -45.213831 -334.67288 0 305100 -334.67295 -334.67295 0.14049767 0.67777126 0.37303329 -0.62931155 -334.67295 0 305200 -334.67295 -334.67295 0.0049567031 0.027319427 0.065692044 -0.078141362 -334.67295 0 305300 -334.67295 -334.67295 -0.023309397 -0.20996904 -0.026818681 0.16685953 -334.67295 0 305313 -334.67295 -334.67295 0.0040430013 0.019026296 0.018980341 -0.025877633 -334.67295 0 Loop time of 10.96 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.671341141 -334.672950636 -334.672950636 Force two-norm initial, final = 0.722634 5.14684e-05 Force max component initial, final = 0.530376 3.09068e-05 Final line search alpha, max atom move = 1 3.09068e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5593 | 9.5593 | 9.5593 | 0.0 | 87.22 Neigh | 0.65894 | 0.65894 | 0.65894 | 0.0 | 6.01 Comm | 0.19177 | 0.19177 | 0.19177 | 0.0 | 1.75 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.01 Other | | 0.549 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46166 ave 46166 max 46166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46166 Ave neighs/atom = 397.983 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305313 -334.73669 -334.73669 -78.97544 346.29507 -177.56243 -405.65895 -334.73669 0 305400 -334.73805 -334.73805 -6.2327725 -14.882752 1.585597 -5.4011628 -334.73805 0 305500 -334.73805 -334.73805 0.073926302 0.39300441 -0.71342455 0.54219904 -334.73805 0 305600 -334.73805 -334.73805 -0.2738895 -0.57120173 -0.050565945 -0.19990084 -334.73805 0 305700 -334.73805 -334.73805 0.0097649052 -0.029070685 0.048193778 0.010171622 -334.73805 0 305800 -334.73805 -334.73805 -0.018899714 -0.001569922 -0.029648128 -0.025481091 -334.73805 0 305845 -334.73805 -334.73805 6.6270511e-05 -0.00064784902 0.00062464628 0.00022201428 -334.73805 0 Loop time of 15.4742 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 = -334.736688001 -334.738054799 -334.738054799 Force two-norm initial, final = 0.686267 1.52399e-06 Force max component initial, final = 0.484362 7.73184e-07 Final line search alpha, max atom move = 1 7.73184e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.865 | 13.865 | 13.865 | 0.0 | 89.60 Neigh | 0.54951 | 0.54951 | 0.54951 | 0.0 | 3.55 Comm | 0.31275 | 0.31275 | 0.31275 | 0.0 | 2.02 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.017405 | 0.017405 | 0.017405 | 0.0 | 0.11 Other | | 0.7293 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46187 ave 46187 max 46187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46187 Ave neighs/atom = 398.164 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 : 305845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305845 -334.78825 -334.78825 -65.021222 314.31633 -181.46674 -327.91326 -334.78825 0 305900 -334.78912 -334.78912 16.627636 25.914512 -0.81144402 24.779839 -334.78912 0 306000 -334.78915 -334.78915 -2.6541668 4.5269973 -7.4401222 -5.0493756 -334.78915 0 306100 -334.78916 -334.78916 0.15078613 1.1176657 -4.4604057 3.7950984 -334.78916 0 306200 -334.78916 -334.78916 -0.48971909 -0.53073932 -0.49465287 -0.44376508 -334.78916 0 306300 -334.78916 -334.78916 -0.21661373 -0.12668942 -0.29139134 -0.23176042 -334.78916 0 306400 -334.78916 -334.78916 0.019339584 0.00035167238 0.01350932 0.044157759 -334.78916 0 306500 -334.78916 -334.78916 -0.00029901828 -9.4684461e-05 -0.00026284542 -0.00053952495 -334.78916 0 306600 -334.78916 -334.78916 4.6053956e-08 -7.1813893e-06 6.8474236e-06 4.7212757e-07 -334.78916 0 306700 -334.78916 -334.78916 5.226155e-10 -3.603306e-09 7.6968359e-10 4.4014689e-09 -334.78916 0 306718 -334.78916 -334.78916 5.1449979e-09 5.5124737e-09 3.9925303e-09 5.9299898e-09 -334.78916 0 Loop time of 25.3733 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 = -334.788250489 -334.789158896 -334.789158896 Force two-norm initial, final = 0.594917 1.36608e-11 Force max component initial, final = 0.391487 7.08049e-12 Final line search alpha, max atom move = 1 7.08049e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.224 | 23.224 | 23.224 | 0.0 | 91.53 Neigh | 0.62882 | 0.62882 | 0.62882 | 0.0 | 2.48 Comm | 0.51748 | 0.51748 | 0.51748 | 0.0 | 2.04 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.022287 | 0.022287 | 0.022287 | 0.0 | 0.09 Other | | 0.9802 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46175 ave 46175 max 46175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46175 Ave neighs/atom = 398.06 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 : 306718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306718 -334.8191 -334.8191 -36.420879 252.53829 -171.33301 -190.46792 -334.8191 0 306800 -334.81945 -334.81945 2.7395671 -0.91195508 0.78269281 8.3479635 -334.81945 0 306900 -334.81946 -334.81946 -0.54777059 -0.83107414 -0.34299105 -0.46924659 -334.81946 0 307000 -334.81946 -334.81946 -0.1626166 -0.20401583 -0.047950129 -0.23588384 -334.81946 0 307100 -334.81946 -334.81946 -0.002396418 -0.007802164 -0.017066676 0.017679586 -334.81946 0 307200 -334.81946 -334.81946 0.0022254495 -0.0041419112 0.033042958 -0.022224698 -334.81946 0 307218 -334.81946 -334.81946 -0.0013816615 0.017330131 -0.010558327 -0.010916789 -334.81946 0 Loop time of 14.7205 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.819096847 -334.819456421 -334.819456421 Force two-norm initial, final = 0.434956 2.77233e-05 Force max component initial, final = 0.301469 2.06814e-05 Final line search alpha, max atom move = 1 2.06814e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.146 | 13.146 | 13.146 | 0.0 | 89.31 Neigh | 0.84022 | 0.84022 | 0.84022 | 0.0 | 5.71 Comm | 0.29168 | 0.29168 | 0.29168 | 0.0 | 1.98 Output | 0.020592 | 0.020592 | 0.020592 | 0.0 | 0.14 Modify | 0.02142 | 0.02142 | 0.02142 | 0.0 | 0.15 Other | | 0.4003 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46159 ave 46159 max 46159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46159 Ave neighs/atom = 397.922 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307218 -334.82348 -334.82348 -11.571073 172.42298 -160.11176 -47.024442 -334.82348 0 307300 -334.82355 -334.82355 -1.1805411 0.50668464 -3.2326312 -0.81567667 -334.82355 0 307400 -334.82355 -334.82355 -0.51433313 2.5313872 -3.4985373 -0.57584928 -334.82355 0 307500 -334.82355 -334.82355 -0.71430703 -0.93274916 1.5757055 -2.7858775 -334.82355 0 307600 -334.82355 -334.82355 -0.017805629 -0.023394577 -0.010940538 -0.019081772 -334.82355 0 307700 -334.82355 -334.82355 0.00064090027 0.00014748121 -0.0003646572 0.0021398768 -334.82355 0 307800 -334.82355 -334.82355 -3.2586903e-06 7.8466937e-06 -1.4113708e-05 -3.5090569e-06 -334.82355 0 307827 -334.82355 -334.82355 -4.1029621e-07 8.3039895e-06 1.3319012e-05 -2.285389e-05 -334.82355 0 Loop time of 17.1791 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 = -334.82348123 -334.823548761 -334.823548761 Force two-norm initial, final = 0.287178 3.56335e-08 Force max component initial, final = 0.20582 2.72809e-08 Final line search alpha, max atom move = 1 2.72809e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.004 | 16.004 | 16.004 | 0.0 | 93.16 Neigh | 0.21166 | 0.21166 | 0.21166 | 0.0 | 1.23 Comm | 0.2846 | 0.2846 | 0.2846 | 0.0 | 1.66 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.017615 | 0.017615 | 0.017615 | 0.0 | 0.10 Other | | 0.6607 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46152 ave 46152 max 46152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46152 Ave neighs/atom = 397.862 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 : 307827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307827 -334.79841 -334.79841 27.303363 63.437415 -135.77549 154.24817 -334.79841 0 307900 -334.79863 -334.79863 -1.2772689 1.8667405 -1.5923325 -4.1062147 -334.79863 0 308000 -334.79863 -334.79863 -0.15031178 -0.33319154 -0.059457659 -0.058286143 -334.79863 0 308100 -334.79863 -334.79863 -0.038040701 -0.029215168 -0.020529448 -0.064377488 -334.79863 0 308200 -334.79863 -334.79863 0.0015309561 0.17223831 -0.1652256 -0.0024198452 -334.79863 0 308280 -334.79863 -334.79863 -0.0075782743 -0.01352519 -0.01523815 0.0060285177 -334.79863 0 Loop time of 12.8459 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.798412625 -334.798630544 -334.798630544 Force two-norm initial, final = 0.263309 2.56185e-05 Force max component initial, final = 0.184122 1.81922e-05 Final line search alpha, max atom move = 1 1.81922e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.923 | 11.923 | 11.923 | 0.0 | 92.82 Neigh | 0.1818 | 0.1818 | 0.1818 | 0.0 | 1.42 Comm | 0.17157 | 0.17157 | 0.17157 | 0.0 | 1.34 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.01 Other | | 0.5681 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46158 ave 46158 max 46158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46158 Ave neighs/atom = 397.914 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 : 308280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308280 -334.74418 -334.74418 64.853138 -38.398805 -107.01476 339.97298 -334.74418 0 308300 -334.74498 -334.74498 -5.3793863 -2.3279018 -6.7276046 -7.0826526 -334.74498 0 308400 -334.74509 -334.74509 -0.14559415 1.0029566 -0.18035679 -1.2593822 -334.74509 0 308500 -334.74509 -334.74509 -0.12841299 0.030311163 0.28047967 -0.69602979 -334.74509 0 308600 -334.74509 -334.74509 -0.073513096 -0.1870278 -0.239976 0.20646452 -334.74509 0 308700 -334.74509 -334.74509 -0.063141771 -0.088734757 -0.016334825 -0.08435573 -334.74509 0 308800 -334.74509 -334.74509 -0.0021798871 -0.0017353096 -0.0017385028 -0.003065849 -334.74509 0 308900 -334.74509 -334.74509 -6.7285204e-06 -4.0855178e-05 2.5420533e-05 -4.750916e-06 -334.74509 0 308923 -334.74509 -334.74509 4.8554356e-05 9.583586e-05 2.304803e-06 4.7522406e-05 -334.74509 0 Loop time of 18.1851 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 = -334.744184083 -334.745089103 -334.745089103 Force two-norm initial, final = 0.445135 1.56498e-07 Force max component initial, final = 0.405833 1.14418e-07 Final line search alpha, max atom move = 1 1.14418e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.73 | 16.73 | 16.73 | 0.0 | 92.00 Neigh | 0.27891 | 0.27891 | 0.27891 | 0.0 | 1.53 Comm | 0.33084 | 0.33084 | 0.33084 | 0.0 | 1.82 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.021799 | 0.021799 | 0.021799 | 0.0 | 0.12 Other | | 0.8235 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46150 ave 46150 max 46150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46150 Ave neighs/atom = 397.845 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 : 308923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308923 -334.66455 -334.66455 100.72206 -126.30773 -79.543565 508.01746 -334.66455 0 309000 -334.66647 -334.66647 -0.56313916 24.946289 -12.586195 -14.049512 -334.66647 0 309100 -334.6665 -334.6665 1.6964204 2.8915386 0.0058288593 2.1918937 -334.6665 0 309200 -334.6665 -334.6665 -1.1258746 -2.5899473 -0.69519785 -0.092478616 -334.6665 0 309300 -334.6665 -334.6665 0.3004829 0.79354939 0.23794736 -0.13004805 -334.6665 0 309400 -334.6665 -334.6665 -0.0070325515 -0.20513786 -0.036900989 0.2209412 -334.6665 0 309500 -334.6665 -334.6665 -0.041248868 0.061040471 -0.042552181 -0.1422349 -334.6665 0 309600 -334.6665 -334.6665 0.0066799908 0.0051880484 0.0031695329 0.011682391 -334.6665 0 309690 -334.6665 -334.6665 -0.0010247374 -0.0009323746 -0.001108673 -0.0010331645 -334.6665 0 Loop time of 22.0533 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 = -334.664550843 -334.666504015 -334.666504015 Force two-norm initial, final = 0.65745 2.13002e-06 Force max component initial, final = 0.606487 1.32379e-06 Final line search alpha, max atom move = 1 1.32379e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.716 | 19.716 | 19.716 | 0.0 | 89.40 Neigh | 0.53793 | 0.53793 | 0.53793 | 0.0 | 2.44 Comm | 0.57583 | 0.57583 | 0.57583 | 0.0 | 2.61 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0015874 | 0.0015874 | 0.0015874 | 0.0 | 0.01 Other | | 1.222 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46125 ave 46125 max 46125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46125 Ave neighs/atom = 397.629 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 : 309690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309690 -334.56606 -334.56606 120.67321 -214.0092 -56.465157 632.49398 -334.56606 0 309700 -334.56833 -334.56833 13.700283 18.956251 5.530292 16.614305 -334.56833 0 309800 -334.56902 -334.56902 -2.0831935 -1.1664243 -2.955065 -2.1280913 -334.56902 0 309900 -334.56903 -334.56903 1.1758024 3.1789868 0.85756095 -0.50914064 -334.56903 0 310000 -334.56903 -334.56903 -0.4152161 0.41168665 -0.94714212 -0.71019282 -334.56903 0 310100 -334.56903 -334.56903 -0.0027985097 0.015289397 0.43055916 -0.45424408 -334.56903 0 310200 -334.56903 -334.56903 0.097323854 0.15428328 0.019179603 0.11850868 -334.56903 0 310300 -334.56903 -334.56903 -0.022329972 -0.03136776 -0.015125415 -0.020496741 -334.56903 0 310400 -334.56903 -334.56903 0.00015391745 -0.00034799547 0.00062380225 0.00018594557 -334.56903 0 310500 -334.56903 -334.56903 8.9562448e-07 2.0982445e-07 1.568779e-06 9.0826994e-07 -334.56903 0 310512 -334.56903 -334.56903 2.5999991e-07 2.2906141e-07 4.4780756e-07 1.0313076e-07 -334.56903 0 Loop time of 23.4832 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 = -334.566059054 -334.569029599 -334.569029599 Force two-norm initial, final = 0.831259 6.17742e-10 Force max component initial, final = 0.755205 5.34772e-10 Final line search alpha, max atom move = 1 5.34772e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.814 | 21.814 | 21.814 | 0.0 | 92.89 Neigh | 0.57806 | 0.57806 | 0.57806 | 0.0 | 2.46 Comm | 0.37536 | 0.37536 | 0.37536 | 0.0 | 1.60 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0017791 | 0.0017791 | 0.0017791 | 0.0 | 0.01 Other | | 0.7134 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46073 ave 46073 max 46073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46073 Ave neighs/atom = 397.181 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 : 310512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310512 -334.45617 -334.45617 147.29317 -278.22779 -27.035258 747.14257 -334.45617 0 310600 -334.45995 -334.45995 5.1855301 5.1084678 5.8921944 4.5559281 -334.45995 0 310700 -334.46 -334.46 -0.51623326 1.6986692 0.88236121 -4.1297302 -334.46 0 310800 -334.46 -334.46 0.52472508 0.96656396 -0.52929622 1.1369075 -334.46 0 310900 -334.46001 -334.46001 -0.22697531 -0.2162972 -0.3956597 -0.068969044 -334.46001 0 311000 -334.46001 -334.46001 0.017670562 -0.012832937 0.014262219 0.051582403 -334.46001 0 311100 -334.46001 -334.46001 -0.0051771124 -0.0060889243 -0.0080964683 -0.0013459446 -334.46001 0 311200 -334.46001 -334.46001 0.00057582912 -0.00010705676 0.0034151579 -0.0015806138 -334.46001 0 311207 -334.46001 -334.46001 0.00032762632 0.00044457687 0.00026258162 0.00027572048 -334.46001 0 Loop time of 20.0716 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.456170094 -334.460005301 -334.460005301 Force two-norm initial, final = 0.986169 9.10344e-07 Force max component initial, final = 0.892263 5.31196e-07 Final line search alpha, max atom move = 1 5.31196e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.931 | 17.931 | 17.931 | 0.0 | 89.34 Neigh | 0.54778 | 0.54778 | 0.54778 | 0.0 | 2.73 Comm | 0.56735 | 0.56735 | 0.56735 | 0.0 | 2.83 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0015807 | 0.0015807 | 0.0015807 | 0.0 | 0.01 Other | | 1.023 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46044 ave 46044 max 46044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46044 Ave neighs/atom = 396.931 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 : 311207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311207 -334.34262 -334.34262 148.89053 -308.60098 -11.12572 766.39829 -334.34262 0 311300 -334.34672 -334.34672 -3.9389608 -17.608653 -9.0436055 14.835376 -334.34672 0 311400 -334.34677 -334.34677 -2.8662028 -14.729091 -0.54074642 6.6712291 -334.34677 0 311500 -334.34679 -334.34679 2.19435 1.2895391 2.3350266 2.9584842 -334.34679 0 311600 -334.3468 -334.3468 0.10619302 0.14155148 0.17664339 0.0003841777 -334.3468 0 311655 -334.3468 -334.3468 0.012048908 0.04031668 -0.0074436761 0.0032737209 -334.3468 0 Loop time of 14.4404 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 = -334.342616949 -334.346795422 -334.346795422 Force two-norm initial, final = 1.02215 5.2055e-05 Force max component initial, final = 0.915469 4.81851e-05 Final line search alpha, max atom move = 1 4.81851e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.511 | 11.511 | 11.511 | 0.0 | 79.71 Neigh | 2.0067 | 2.0067 | 2.0067 | 0.0 | 13.90 Comm | 0.34911 | 0.34911 | 0.34911 | 0.0 | 2.42 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.017349 | 0.017349 | 0.017349 | 0.0 | 0.12 Other | | 0.5564 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45976 ave 45976 max 45976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45976 Ave neighs/atom = 396.345 Neighbor list builds = 208 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311655 -334.23217 -334.23217 153.20956 -302.6544 2.1278352 760.15523 -334.23217 0 311700 -334.2359 -334.2359 -41.223039 4.4978746 -5.4221657 -122.74482 -334.2359 0 311800 -334.23607 -334.23607 1.1852872 2.6902887 2.377185 -1.5116123 -334.23607 0 311900 -334.23607 -334.23607 0.074569441 0.37354213 -1.3945238 1.24469 -334.23607 0 312000 -334.23607 -334.23607 -0.45477689 -0.92689491 -0.44173492 0.0042991654 -334.23607 0 312100 -334.23607 -334.23607 0.011324055 -0.01312617 0.02991033 0.017188005 -334.23607 0 312200 -334.23607 -334.23607 0.0079811683 0.02198033 0.010922896 -0.0089597212 -334.23607 0 312265 -334.23607 -334.23607 -0.0015370877 -0.0058339794 -0.00032799202 0.0015507082 -334.23607 0 Loop time of 17.7491 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 = -334.23217062 -334.236069172 -334.236069172 Force two-norm initial, final = 1.01199 1.12621e-05 Force max component initial, final = 0.908253 6.97411e-06 Final line search alpha, max atom move = 1 6.97411e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.152 | 16.152 | 16.152 | 0.0 | 91.00 Neigh | 0.52999 | 0.52999 | 0.52999 | 0.0 | 2.99 Comm | 0.21515 | 0.21515 | 0.21515 | 0.0 | 1.21 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 0.01 Other | | 0.8505 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45952 ave 45952 max 45952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45952 Ave neighs/atom = 396.138 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 : 312265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312265 -334.12972 -334.12972 131.74201 -311.991 3.4189885 703.79803 -334.12972 0 312300 -334.13289 -334.13289 -90.487967 -71.319121 -152.70244 -47.442337 -334.13289 0 312400 -334.13309 -334.13309 -0.037351927 0.01517694 -0.91201814 0.78478542 -334.13309 0 312500 -334.13309 -334.13309 -0.49669222 -0.52749623 -0.67445892 -0.28812151 -334.13309 0 312600 -334.13309 -334.13309 -0.10078256 -0.25412414 -0.30353967 0.25531614 -334.13309 0 312700 -334.13309 -334.13309 -0.028073869 -0.081877991 0.0072304197 -0.0095740356 -334.13309 0 312800 -334.13309 -334.13309 0.016027643 0.020678976 0.0064271475 0.020976805 -334.13309 0 312900 -334.13309 -334.13309 0.0093384502 0.012074826 0.005462325 0.0104782 -334.13309 0 313000 -334.13309 -334.13309 0.00035603912 -0.00084113533 0.0016374719 0.00027178079 -334.13309 0 313075 -334.13309 -334.13309 2.2849663e-05 3.1257858e-05 1.4961711e-05 2.2329418e-05 -334.13309 0 Loop time of 23.2403 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 = -334.129720469 -334.133091941 -334.133091941 Force two-norm initial, final = 0.951629 5.01919e-08 Force max component initial, final = 0.841125 3.73749e-08 Final line search alpha, max atom move = 1 3.73749e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.129 | 21.129 | 21.129 | 0.0 | 90.92 Neigh | 0.60581 | 0.60581 | 0.60581 | 0.0 | 2.61 Comm | 0.50223 | 0.50223 | 0.50223 | 0.0 | 2.16 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.022151 | 0.022151 | 0.022151 | 0.0 | 0.10 Other | | 0.9806 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45925 ave 45925 max 45925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45925 Ave neighs/atom = 395.905 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 : 313075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313075 -334.03954 -334.03954 121.46844 -287.42803 18.651524 633.18181 -334.03954 0 313100 -334.0419 -334.0419 -7.3466514 -0.58490664 -18.24068 -3.214368 -334.0419 0 313200 -334.04216 -334.04216 0.182143 0.36761155 2.0057407 -1.8269232 -334.04216 0 313300 -334.04216 -334.04216 0.089117197 0.16974647 -0.12961389 0.22721901 -334.04216 0 313400 -334.04216 -334.04216 -0.10962019 -0.11677466 -0.048268514 -0.16381739 -334.04216 0 313500 -334.04216 -334.04216 -0.076401587 -0.098337127 -0.062154467 -0.068713167 -334.04216 0 313600 -334.04216 -334.04216 -0.013551737 0.0063950952 0.010389111 -0.057439416 -334.04216 0 313700 -334.04216 -334.04216 -0.007115121 0.0012776233 -0.03022587 0.0076028834 -334.04216 0 313800 -334.04216 -334.04216 -0.012706913 -0.018040171 -0.04620811 0.026127542 -334.04216 0 313849 -334.04216 -334.04216 0.0002360738 0.00048272366 0.00061154371 -0.00038604596 -334.04216 0 Loop time of 22.2094 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 = -334.03953731 -334.042158432 -334.042158432 Force two-norm initial, final = 0.858978 1.08323e-06 Force max component initial, final = 0.756908 7.31132e-07 Final line search alpha, max atom move = 1 7.31132e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.192 | 20.192 | 20.192 | 0.0 | 90.91 Neigh | 0.45556 | 0.45556 | 0.45556 | 0.0 | 2.05 Comm | 0.47783 | 0.47783 | 0.47783 | 0.0 | 2.15 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.00 Modify | 0.022058 | 0.022058 | 0.022058 | 0.0 | 0.10 Other | | 1.062 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45865 ave 45865 max 45865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45865 Ave neighs/atom = 395.388 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 : 313849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313849 -333.96469 -333.96469 111.77537 -235.17608 20.435807 550.06637 -333.96469 0 313900 -333.96646 -333.96646 -24.241674 -21.598547 -46.801561 -4.3249129 -333.96646 0 314000 -333.96654 -333.96654 -0.24036193 3.863864 -7.2861783 2.7012285 -333.96654 0 314100 -333.96654 -333.96654 -0.11218121 -0.060597442 -0.24999437 -0.025951812 -333.96654 0 314200 -333.96654 -333.96654 -0.093262647 -0.098011849 -0.02965755 -0.15211854 -333.96654 0 314300 -333.96654 -333.96654 0.035657053 -0.00032191976 0.0558172 0.051475877 -333.96654 0 314400 -333.96654 -333.96654 -0.0014423212 -0.0019711037 -1.7627383e-05 -0.0023382324 -333.96654 0 314500 -333.96654 -333.96654 9.8631714e-05 0.0002299169 0.00039340453 -0.00032742629 -333.96654 0 314600 -333.96654 -333.96654 8.7407269e-08 7.2866762e-07 -5.5949624e-07 9.3050427e-08 -333.96654 0 314700 -333.96654 -333.96654 -7.0949073e-09 1.1544816e-08 1.9350761e-08 -5.2180298e-08 -333.96654 0 314708 -333.96654 -333.96654 4.6819322e-09 -1.2273837e-08 2.0294309e-08 6.0253247e-09 -333.96654 0 Loop time of 24.9044 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 = -333.96468676 -333.966538706 -333.966538706 Force two-norm initial, final = 0.737996 2.93885e-11 Force max component initial, final = 0.657694 2.42679e-11 Final line search alpha, max atom move = 1 2.42679e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.086 | 22.086 | 22.086 | 0.0 | 88.68 Neigh | 1.0902 | 1.0902 | 1.0902 | 0.0 | 4.38 Comm | 0.40298 | 0.40298 | 0.40298 | 0.0 | 1.62 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.02224 | 0.02224 | 0.02224 | 0.0 | 0.09 Other | | 1.303 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45844 ave 45844 max 45844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45844 Ave neighs/atom = 395.207 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 : 314708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314708 -333.90725 -333.90725 73.465899 -197.50674 10.617526 407.28691 -333.90725 0 314800 -333.90831 -333.90831 -0.96688031 5.0473739 11.214752 -19.162767 -333.90831 0 314900 -333.90831 -333.90831 -1.6336707 -0.3759933 -1.3374828 -3.187536 -333.90831 0 315000 -333.90831 -333.90831 0.24145374 0.36512467 0.75007526 -0.39083872 -333.90831 0 315100 -333.90831 -333.90831 0.020206725 0.11767254 -0.041406145 -0.015646223 -333.90831 0 315200 -333.90831 -333.90831 0.00010782959 0.00038959787 -9.9649623e-05 3.3540526e-05 -333.90831 0 315300 -333.90831 -333.90831 7.4133911e-07 6.4444018e-07 -7.6168568e-07 2.3412628e-06 -333.90831 0 315397 -333.90831 -333.90831 4.211805e-08 1.0240137e-07 2.2227134e-07 -1.9831856e-07 -333.90831 0 Loop time of 19.5809 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 = -333.907251104 -333.908314392 -333.908314392 Force two-norm initial, final = 0.558576 3.77559e-10 Force max component initial, final = 0.487069 2.65831e-10 Final line search alpha, max atom move = 1 2.65831e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.13 | 18.13 | 18.13 | 0.0 | 92.59 Neigh | 0.36852 | 0.36852 | 0.36852 | 0.0 | 1.88 Comm | 0.31115 | 0.31115 | 0.31115 | 0.0 | 1.59 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0015042 | 0.0015042 | 0.0015042 | 0.0 | 0.01 Other | | 0.7696 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45836 ave 45836 max 45836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45836 Ave neighs/atom = 395.138 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 : 315397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315397 -333.86863 -333.86863 48.338149 -136.95754 8.7787883 273.1932 -333.86863 0 315400 -333.86874 -333.86874 -52.703513 57.179633 -284.58603 69.295856 -333.86874 0 315500 -333.86911 -333.86911 -0.15937885 0.65455322 0.87413016 -2.0068199 -333.86911 0 315600 -333.86911 -333.86911 -0.5274706 -2.0717887 0.21059102 0.27878591 -333.86911 0 315700 -333.86911 -333.86911 0.13217683 0.50468436 0.15759983 -0.26575369 -333.86911 0 315800 -333.86911 -333.86911 0.015565079 0.001644054 0.032020316 0.013030868 -333.86911 0 315852 -333.86911 -333.86911 0.00021264632 0.0015646319 -0.0012682469 0.00034155398 -333.86911 0 Loop time of 12.9202 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 = -333.868628637 -333.86911155 -333.86911155 Force two-norm initial, final = 0.377146 2.5155e-06 Force max component initial, final = 0.32675 1.8717e-06 Final line search alpha, max atom move = 1 1.8717e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.461 | 11.461 | 11.461 | 0.0 | 88.71 Neigh | 0.43815 | 0.43815 | 0.43815 | 0.0 | 3.39 Comm | 0.2301 | 0.2301 | 0.2301 | 0.0 | 1.78 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.021351 | 0.021351 | 0.021351 | 0.0 | 0.17 Other | | 0.7692 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45852 ave 45852 max 45852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45852 Ave neighs/atom = 395.276 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 : 315852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315852 -333.84967 -333.84967 25.708993 -62.808944 4.7249144 135.21101 -333.84967 0 315900 -333.84979 -333.84979 1.0680424 0.87071548 1.1702993 1.1631123 -333.84979 0 316000 -333.84979 -333.84979 0.072955723 0.99856892 -0.85386215 0.074160398 -333.84979 0 316100 -333.84979 -333.84979 -0.044464546 0.31196639 -1.2986771 0.8533171 -333.84979 0 316200 -333.84979 -333.84979 -0.25282444 0.009146189 -0.37468803 -0.39293146 -333.84979 0 316300 -333.84979 -333.84979 -0.012301496 -0.0086004008 -0.0046301119 -0.023673976 -333.84979 0 316400 -333.84979 -333.84979 -8.7133952e-05 -7.4106528e-05 0.00052398057 -0.0007112759 -333.84979 0 316500 -333.84979 -333.84979 6.1831149e-06 7.4209117e-06 5.1150806e-06 6.0133524e-06 -333.84979 0 316600 -333.84979 -333.84979 -4.0797286e-08 3.1410595e-06 -2.6179933e-06 -6.4545807e-07 -333.84979 0 316635 -333.84979 -333.84979 6.6244826e-08 4.6739425e-07 -5.6559462e-07 2.9693485e-07 -333.84979 0 Loop time of 22.0005 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 = -333.849670637 -333.84979491 -333.84979491 Force two-norm initial, final = 0.184402 9.74557e-10 Force max component initial, final = 0.161732 6.76551e-10 Final line search alpha, max atom move = 1 6.76551e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.519 | 20.519 | 20.519 | 0.0 | 93.27 Neigh | 0.062645 | 0.062645 | 0.062645 | 0.0 | 0.28 Comm | 0.38885 | 0.38885 | 0.38885 | 0.0 | 1.77 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.01799 | 0.01799 | 0.01799 | 0.0 | 0.08 Other | | 1.012 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45880 ave 45880 max 45880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45880 Ave neighs/atom = 395.517 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 : 316635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316635 -333.85092 -333.85092 -6.2823766 -3.8832174 1.9139214 -16.877834 -333.85092 0 316700 -333.85094 -333.85094 -0.24401748 -0.22244945 -0.16524382 -0.34435917 -333.85094 0 316800 -333.85094 -333.85094 -0.93556161 -1.209536 -1.5804898 -0.016658967 -333.85094 0 316900 -333.85094 -333.85094 0.0012536994 0.0099730892 -0.01336944 0.0071574492 -333.85094 0 316963 -333.85094 -333.85094 -0.0010672499 0.0016989191 -0.0003610712 -0.0045395974 -333.85094 0 Loop time of 9.25799 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 = -333.850923305 -333.850936334 -333.850936334 Force two-norm initial, final = 0.0251559 6.62374e-06 Force max component initial, final = 0.0201892 5.43025e-06 Final line search alpha, max atom move = 1 5.43025e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6305 | 8.6305 | 8.6305 | 0.0 | 93.22 Neigh | 0.011632 | 0.011632 | 0.011632 | 0.0 | 0.13 Comm | 0.079266 | 0.079266 | 0.079266 | 0.0 | 0.86 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.01 Other | | 0.5358 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45888 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45888 Ave neighs/atom = 395.586 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 : 316963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316963 -333.87241 -333.87241 -29.55394 69.992522 -2.5630966 -156.09124 -333.87241 0 317000 -333.87256 -333.87256 -2.9959651 -5.5590145 -4.4351583 1.0062773 -333.87256 0 317100 -333.87257 -333.87257 1.6698025 2.1107696 3.9105838 -1.011946 -333.87257 0 317200 -333.87257 -333.87257 -1.8158093 -1.3010216 -2.0361311 -2.1102752 -333.87257 0 317300 -333.87257 -333.87257 -0.47732576 -0.49343326 -1.7827176 0.84417362 -333.87257 0 317400 -333.87257 -333.87257 0.053106077 0.043256716 0.087851091 0.028210424 -333.87257 0 317500 -333.87257 -333.87257 -0.011980407 -0.012718089 -0.010765068 -0.012458064 -333.87257 0 317600 -333.87257 -333.87257 -4.8089814e-05 -0.00055587049 -0.0012625858 0.0016741869 -333.87257 0 317673 -333.87257 -333.87257 -0.00078539674 -0.0086883863 0.0072656931 -0.00093349698 -333.87257 0 Loop time of 20.3596 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 = -333.872414607 -333.872572272 -333.872572272 Force two-norm initial, final = 0.211092 1.36924e-05 Force max component initial, final = 0.186714 1.03919e-05 Final line search alpha, max atom move = 1 1.03919e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.404 | 18.404 | 18.404 | 0.0 | 90.39 Neigh | 0.54311 | 0.54311 | 0.54311 | 0.0 | 2.67 Comm | 0.55857 | 0.55857 | 0.55857 | 0.0 | 2.74 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.0015266 | 0.0015266 | 0.0015266 | 0.0 | 0.01 Other | | 0.8521 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45916 ave 45916 max 45916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45916 Ave neighs/atom = 395.828 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 : 317673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317673 -333.91368 -333.91368 -56.989871 128.1193 -10.029452 -289.05946 -333.91368 0 317700 -333.91416 -333.91416 7.1094658 24.057475 -51.03155 48.302472 -333.91416 0 317800 -333.91422 -333.91422 3.7668573 5.3653858 8.0801023 -2.1449162 -333.91422 0 317900 -333.91422 -333.91422 -0.34142244 1.0309736 0.43647361 -2.4917145 -333.91422 0 318000 -333.91422 -333.91422 0.28138408 0.58528198 0.89578801 -0.63691776 -333.91422 0 318100 -333.91422 -333.91422 -0.074909444 -0.11941099 0.043035899 -0.14835324 -333.91422 0 318200 -333.91422 -333.91422 -0.00031204178 0.00063841297 0.0013427165 -0.0029172548 -333.91422 0 318300 -333.91422 -333.91422 -3.7301e-05 -3.406052e-05 5.9161906e-05 -0.00013700439 -333.91422 0 318400 -333.91422 -333.91422 -3.3707542e-07 2.8324442e-06 4.9819808e-06 -8.8256513e-06 -333.91422 0 318493 -333.91422 -333.91422 -2.3480648e-09 4.0037627e-10 -9.4771724e-09 2.0326016e-09 -333.91422 0 Loop time of 24.0842 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 = -333.913678287 -333.914223225 -333.914223225 Force two-norm initial, final = 0.390417 1.44817e-11 Force max component initial, final = 0.345751 1.13352e-11 Final line search alpha, max atom move = 1 1.13352e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.664 | 21.664 | 21.664 | 0.0 | 89.95 Neigh | 1.0389 | 1.0389 | 1.0389 | 0.0 | 4.31 Comm | 0.38146 | 0.38146 | 0.38146 | 0.0 | 1.58 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.0017598 | 0.0017598 | 0.0017598 | 0.0 | 0.01 Other | | 0.9973 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45933 ave 45933 max 45933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45933 Ave neighs/atom = 395.974 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 : 318493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318493 -333.97346 -333.97346 -80.155867 189.49808 -12.613652 -417.35202 -333.97346 0 318500 -333.97422 -333.97422 16.724649 -8.1933797 37.487048 20.880278 -333.97422 0 318600 -333.97458 -333.97458 6.7801706 15.931852 -3.7651053 8.1737652 -333.97458 0 318700 -333.9746 -333.9746 -0.64916264 0.69801981 -2.753372 0.10786428 -333.9746 0 318800 -333.9746 -333.9746 0.38211995 -1.0501568 1.6778179 0.51869873 -333.9746 0 318900 -333.9746 -333.9746 -0.028722764 0.28053706 0.041180761 -0.40788611 -333.9746 0 319000 -333.9746 -333.9746 0.020116242 0.026642457 0.039760222 -0.0060539549 -333.9746 0 319100 -333.9746 -333.9746 6.9754083e-05 0.00032851387 -1.0605028e-05 -0.00010864659 -333.9746 0 319200 -333.9746 -333.9746 9.6588667e-05 9.9975411e-05 9.8305627e-05 9.1484962e-05 -333.9746 0 319300 -333.9746 -333.9746 7.3992146e-09 1.6549456e-08 3.3696598e-09 2.2785278e-09 -333.9746 0 319323 -333.9746 -333.9746 4.7626924e-09 2.5164999e-09 -7.0145278e-09 1.8786105e-08 -333.9746 0 Loop time of 23.782 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 = -333.973459298 -333.974601735 -333.974601735 Force two-norm initial, final = 0.565542 4.62487e-11 Force max component initial, final = 0.499154 2.247e-11 Final line search alpha, max atom move = 1 2.247e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.4 | 21.4 | 21.4 | 0.0 | 89.99 Neigh | 0.67434 | 0.67434 | 0.67434 | 0.0 | 2.84 Comm | 0.43199 | 0.43199 | 0.43199 | 0.0 | 1.82 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.0017352 | 0.0017352 | 0.0017352 | 0.0 | 0.01 Other | | 1.273 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45934 ave 45934 max 45934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45934 Ave neighs/atom = 395.983 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319323 -334.05042 -334.05042 -101.4155 234.74082 -18.504001 -520.48332 -334.05042 0 319400 -334.05221 -334.05221 -15.993226 -26.965773 -1.7063188 -19.307585 -334.05221 0 319500 -334.05229 -334.05229 2.035117 0.71343193 5.8177448 -0.42582569 -334.05229 0 319600 -334.05229 -334.05229 0.24383989 0.4613541 0.077194219 0.19297135 -334.05229 0 319700 -334.05229 -334.05229 0.063378967 -0.39743209 0.1866592 0.4009098 -334.05229 0 319800 -334.05229 -334.05229 -0.023265856 -0.2255814 0.11802363 0.037760206 -334.05229 0 319900 -334.05229 -334.05229 -0.046321061 -0.0092576716 -0.024167748 -0.10553776 -334.05229 0 320000 -334.05229 -334.05229 -0.033665627 -0.077594878 -0.065231124 0.041829122 -334.05229 0 320100 -334.05229 -334.05229 -0.0043945818 -0.0031088989 -0.0012203968 -0.0088544498 -334.05229 0 320192 -334.05229 -334.05229 -6.3393168e-05 0.00014437195 -0.0014727904 0.001138239 -334.05229 0 Loop time of 25.1015 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 = -334.0504202 -334.052292905 -334.052292905 Force two-norm initial, final = 0.705376 2.24075e-06 Force max component initial, final = 0.622409 1.761e-06 Final line search alpha, max atom move = 1 1.761e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.528 | 22.528 | 22.528 | 0.0 | 89.75 Neigh | 0.95005 | 0.95005 | 0.95005 | 0.0 | 3.78 Comm | 0.45252 | 0.45252 | 0.45252 | 0.0 | 1.80 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.0019019 | 0.0019019 | 0.0019019 | 0.0 | 0.01 Other | | 1.169 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45956 ave 45956 max 45956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45956 Ave neighs/atom = 396.172 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 : 320192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320192 -334.14253 -334.14253 -130.25423 262.62532 -25.628438 -627.75959 -334.14253 0 320200 -334.14429 -334.14429 9.4693512 90.120471 2.1372075 -63.849625 -334.14429 0 320300 -334.14517 -334.14517 11.046636 16.642313 31.616583 -15.118987 -334.14517 0 320400 -334.14518 -334.14518 0.19168022 -0.23883742 1.0770552 -0.26317709 -334.14518 0 320500 -334.14518 -334.14518 1.3716408 1.3832638 0.78846073 1.9431978 -334.14518 0 320600 -334.14518 -334.14518 0.27880285 -0.1226299 0.69166498 0.26737346 -334.14518 0 320700 -334.14518 -334.14518 0.081352538 -0.063265917 0.072748351 0.23457518 -334.14518 0 320800 -334.14518 -334.14518 -0.0092701951 0.017240776 -0.049590044 0.0045386829 -334.14518 0 320900 -334.14518 -334.14518 -0.029426917 -0.023765206 -0.039115678 -0.025399867 -334.14518 0 321000 -334.14518 -334.14518 0.022143091 0.022166549 0.021421254 0.022841471 -334.14518 0 321037 -334.14518 -334.14518 -0.0014920291 -0.0025535154 -0.0021511925 0.00022862053 -334.14518 0 Loop time of 24.4293 on 1 procs for 845 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.142527078 -334.1451802 -334.1451802 Force two-norm initial, final = 0.840342 5.23675e-06 Force max component initial, final = 0.750549 3.05165e-06 Final line search alpha, max atom move = 1 3.05165e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.054 | 22.054 | 22.054 | 0.0 | 90.28 Neigh | 0.80425 | 0.80425 | 0.80425 | 0.0 | 3.29 Comm | 0.33563 | 0.33563 | 0.33563 | 0.0 | 1.37 Output | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.00 Modify | 0.0018346 | 0.0018346 | 0.0018346 | 0.0 | 0.01 Other | | 1.233 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45980 ave 45980 max 45980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45980 Ave neighs/atom = 396.379 Neighbor list builds = 87 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321037 -334.24636 -334.24636 -135.11505 305.66814 -17.102627 -693.91066 -334.24636 0 321100 -334.24956 -334.24956 6.2368635 10.197208 -18.607859 27.121242 -334.24956 0 321200 -334.24968 -334.24968 1.6169434 1.3935534 -0.72765407 4.184931 -334.24968 0 321300 -334.24969 -334.24969 -0.51176408 3.1617052 -2.3211059 -2.3758915 -334.24969 0 321400 -334.24969 -334.24969 -0.43803809 -0.20212135 -0.74948435 -0.36250856 -334.24969 0 321500 -334.24969 -334.24969 -0.0095783968 -0.037939984 0.042673665 -0.033468871 -334.24969 0 321600 -334.24969 -334.24969 0.0069803674 0.015686554 0.0012965963 0.0039579515 -334.24969 0 321700 -334.24969 -334.24969 0.00014581422 -8.68121e-05 -6.0634261e-05 0.00058488903 -334.24969 0 321800 -334.24969 -334.24969 -1.4417248e-07 -1.9131664e-07 3.5037013e-07 -5.9157092e-07 -334.24969 0 321900 -334.24969 -334.24969 -2.9840352e-08 -2.0095866e-08 -7.5100049e-08 5.6748594e-09 -334.24969 0 321957 -334.24969 -334.24969 3.2062164e-09 1.5711442e-09 5.6697464e-09 2.3777585e-09 -334.24969 0 Loop time of 27.2904 on 1 procs for 920 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.246360054 -334.249685673 -334.249685673 Force two-norm initial, final = 0.935732 1.14289e-11 Force max component initial, final = 0.829452 6.77628e-12 Final line search alpha, max atom move = 1 6.77628e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.558 | 24.558 | 24.558 | 0.0 | 89.99 Neigh | 0.9093 | 0.9093 | 0.9093 | 0.0 | 3.33 Comm | 0.49932 | 0.49932 | 0.49932 | 0.0 | 1.83 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.018356 | 0.018356 | 0.018356 | 0.0 | 0.07 Other | | 1.305 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46032 ave 46032 max 46032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46032 Ave neighs/atom = 396.828 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 : 321957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321957 -334.35762 -334.35762 -134.41112 312.02215 -1.5967062 -713.65881 -334.35762 0 322000 -334.36108 -334.36108 -33.548752 -108.96051 -23.408143 31.7224 -334.36108 0 322100 -334.36134 -334.36134 2.0693588 6.1922154 1.1350188 -1.1191576 -334.36134 0 322200 -334.36134 -334.36134 0.46953268 -0.2128499 0.3363083 1.2851396 -334.36134 0 322300 -334.36134 -334.36134 -0.047894913 0.16444908 -0.80126835 0.49313453 -334.36134 0 322400 -334.36135 -334.36135 0.00067869815 0.00055282816 -0.0012616112 0.0027448775 -334.36135 0 322488 -334.36135 -334.36135 0.0022090108 0.00085903528 0.0034874217 0.0022805754 -334.36135 0 Loop time of 15.7508 on 1 procs for 531 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 = -334.357617183 -334.36134507 -334.36134507 Force two-norm initial, final = 0.962633 5.74382e-06 Force max component initial, final = 0.852857 4.16704e-06 Final line search alpha, max atom move = 1 4.16704e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.315 | 14.315 | 14.315 | 0.0 | 90.89 Neigh | 0.71308 | 0.71308 | 0.71308 | 0.0 | 4.53 Comm | 0.17451 | 0.17451 | 0.17451 | 0.0 | 1.11 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.02152 | 0.02152 | 0.02152 | 0.0 | 0.14 Other | | 0.5261 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46041 ave 46041 max 46041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46041 Ave neighs/atom = 396.905 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 : 322488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322488 -334.4708 -334.4708 -130.47697 300.65724 16.41975 -708.5079 -334.4708 0 322500 -334.47369 -334.47369 -101.69017 -133.61615 -29.824465 -141.62991 -334.47369 0 322600 -334.47466 -334.47466 1.2497899 5.1681946 -15.672695 14.25387 -334.47466 0 322700 -334.47468 -334.47468 1.2284494 2.6804596 1.1104801 -0.10559138 -334.47468 0 322800 -334.47468 -334.47468 0.90291166 1.8252979 1.738383 -0.85494593 -334.47468 0 322900 -334.47468 -334.47468 0.054939743 0.023087357 0.26262097 -0.1208891 -334.47468 0 322974 -334.47468 -334.47468 0.02483682 0.030570897 0.012676738 0.031262825 -334.47468 0 Loop time of 14.2907 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 = -334.470797022 -334.474676196 -334.474676196 Force two-norm initial, final = 0.952374 5.4706e-05 Force max component initial, final = 0.846503 3.73597e-05 Final line search alpha, max atom move = 1 3.73597e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.55 | 12.55 | 12.55 | 0.0 | 87.82 Neigh | 0.72106 | 0.72106 | 0.72106 | 0.0 | 5.05 Comm | 0.29852 | 0.29852 | 0.29852 | 0.0 | 2.09 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.01 Other | | 0.7197 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46069 ave 46069 max 46069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46069 Ave neighs/atom = 397.147 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 : 322974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322974 -334.57933 -334.57933 -119.92862 261.40267 33.401791 -654.59032 -334.57933 0 323000 -334.58241 -334.58241 -22.20494 -30.235295 -12.39359 -23.985935 -334.58241 0 323100 -334.58284 -334.58284 2.9549162 2.4966587 2.45983 3.9082599 -334.58284 0 323200 -334.58284 -334.58284 0.30059363 2.3130476 -1.6061808 0.19491409 -334.58284 0 323300 -334.58285 -334.58285 -0.019792453 -1.5696899 1.8235034 -0.31319084 -334.58285 0 323400 -334.58285 -334.58285 -0.0039612811 -0.038276335 0.058528651 -0.03213616 -334.58285 0 323500 -334.58285 -334.58285 -0.00029190138 0.00082387542 -0.001873874 0.00017429446 -334.58285 0 323600 -334.58285 -334.58285 0.0013433514 0.0023556671 0.00029977385 0.0013746134 -334.58285 0 323700 -334.58285 -334.58285 -2.1683408e-08 1.1232328e-05 -8.4825375e-06 -2.8148409e-06 -334.58285 0 323708 -334.58285 -334.58285 1.2295554e-05 7.2972698e-06 1.7031506e-05 1.2557888e-05 -334.58285 0 Loop time of 21.4436 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 = -334.579329068 -334.582845795 -334.582845795 Force two-norm initial, final = 0.875042 2.89119e-08 Force max component initial, final = 0.781891 2.03403e-08 Final line search alpha, max atom move = 1 2.03403e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.246 | 19.246 | 19.246 | 0.0 | 89.75 Neigh | 1.0171 | 1.0171 | 1.0171 | 0.0 | 4.74 Comm | 0.3967 | 0.3967 | 0.3967 | 0.0 | 1.85 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 0.01 Other | | 0.7816 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46077 ave 46077 max 46077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46077 Ave neighs/atom = 397.216 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323708 -334.67577 -334.67577 -107.87643 200.69466 53.753695 -578.07766 -334.67577 0 323800 -334.67845 -334.67845 1.3129199 6.519397 2.2002351 -4.7808726 -334.67845 0 323900 -334.6785 -334.6785 -0.61883207 -0.82037573 -0.96147636 -0.07464412 -334.6785 0 324000 -334.6785 -334.6785 -0.62844053 -0.34348418 -2.6457682 1.1039308 -334.6785 0 324100 -334.6785 -334.6785 0.0049936928 0.076910054 -0.003732179 -0.058196797 -334.6785 0 324200 -334.6785 -334.6785 0.00014818746 0.00072053842 -0.0015516672 0.0012756912 -334.6785 0 324300 -334.6785 -334.6785 5.3774977e-07 -1.3508203e-06 8.3034388e-07 2.1337257e-06 -334.6785 0 324341 -334.6785 -334.6785 -5.2234667e-07 2.4462738e-06 3.64148e-06 -7.6547938e-06 -334.6785 0 Loop time of 18.4709 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 = -334.675774617 -334.678502687 -334.678502687 Force two-norm initial, final = 0.762578 1.06202e-08 Force max component initial, final = 0.690345 9.14321e-09 Final line search alpha, max atom move = 1 9.14321e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.455 | 16.455 | 16.455 | 0.0 | 89.09 Neigh | 0.71074 | 0.71074 | 0.71074 | 0.0 | 3.85 Comm | 0.3632 | 0.3632 | 0.3632 | 0.0 | 1.97 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 0.01 Other | | 0.9399 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46101 ave 46101 max 46101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46101 Ave neighs/atom = 397.422 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 : 324341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324341 -334.75265 -334.75265 -89.043616 114.31106 82.459105 -463.90101 -334.75265 0 324400 -334.75431 -334.75431 -1.3995234 8.9643923 -19.107211 5.9442489 -334.75431 0 324500 -334.75437 -334.75437 0.98226002 0.86067623 -0.31483676 2.4009406 -334.75437 0 324600 -334.75437 -334.75437 -0.18378821 -0.11521024 -0.15196144 -0.28419295 -334.75437 0 324700 -334.75437 -334.75437 -0.012831273 -0.02083244 -0.0049211269 -0.012740253 -334.75437 0 324800 -334.75437 -334.75437 -8.6556912e-05 0.00020318472 0.00076045831 -0.0012233138 -334.75437 0 324900 -334.75437 -334.75437 -6.3150995e-05 -3.8287072e-05 -8.0339532e-05 -7.0826381e-05 -334.75437 0 325000 -334.75437 -334.75437 -8.7838532e-06 -9.5045859e-06 -9.8551413e-06 -6.9918325e-06 -334.75437 0 325100 -334.75437 -334.75437 2.3071542e-08 2.778381e-08 5.5313505e-08 -1.388269e-08 -334.75437 0 325117 -334.75437 -334.75437 -4.1112836e-09 -6.1253351e-08 -5.7376868e-08 1.0629637e-07 -334.75437 0 Loop time of 22.3843 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 = -334.752646199 -334.754368157 -334.754368157 Force two-norm initial, final = 0.602155 1.66007e-10 Force max component initial, final = 0.553898 1.26939e-10 Final line search alpha, max atom move = 1 1.26939e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.257 | 20.257 | 20.257 | 0.0 | 90.50 Neigh | 0.76235 | 0.76235 | 0.76235 | 0.0 | 3.41 Comm | 0.24277 | 0.24277 | 0.24277 | 0.0 | 1.08 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.042414 | 0.042414 | 0.042414 | 0.0 | 0.19 Other | | 1.079 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46113 ave 46113 max 46113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46113 Ave neighs/atom = 397.526 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 : 325117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325117 -334.80382 -334.80382 -56.409234 30.089681 109.50167 -308.81905 -334.80382 0 325200 -334.80458 -334.80458 -32.915544 -13.591457 -39.116666 -46.03851 -334.80458 0 325300 -334.80459 -334.80459 0.94033599 1.5212075 -0.40614573 1.7059462 -334.80459 0 325400 -334.80459 -334.80459 0.15753947 0.10959203 0.28419603 0.078830349 -334.80459 0 325500 -334.80459 -334.80459 -0.010439318 -0.012649614 -0.0079348457 -0.010733495 -334.80459 0 325600 -334.80459 -334.80459 0.0001329485 0.00011645847 0.00016329622 0.0001190908 -334.80459 0 325658 -334.80459 -334.80459 2.9881231e-06 1.7509571e-07 5.5685451e-06 3.2207283e-06 -334.80459 0 Loop time of 15.5892 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 = -334.803820658 -334.804593514 -334.804593514 Force two-norm initial, final = 0.408133 7.71874e-09 Force max component initial, final = 0.368681 6.64693e-09 Final line search alpha, max atom move = 1 6.64693e-09 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.365 | 14.365 | 14.365 | 0.0 | 92.15 Neigh | 0.37948 | 0.37948 | 0.37948 | 0.0 | 2.43 Comm | 0.23041 | 0.23041 | 0.23041 | 0.0 | 1.48 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.021537 | 0.021537 | 0.021537 | 0.0 | 0.14 Other | | 0.5922 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46094 ave 46094 max 46094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46094 Ave neighs/atom = 397.362 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 : 325658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325658 -334.82585 -334.82585 -18.367185 -74.220471 145.87211 -126.75319 -334.82585 0 325700 -334.826 -334.826 0.25504391 9.6581102 0.75431983 -9.6472983 -334.826 0 325800 -334.82601 -334.82601 0.049435003 0.74200604 0.41226918 -1.0059702 -334.82601 0 325900 -334.82601 -334.82601 -0.81965198 -1.1816058 -0.57839114 -0.69895904 -334.82601 0 326000 -334.82601 -334.82601 -0.060743006 -0.070750879 -0.071958003 -0.039520136 -334.82601 0 326100 -334.82601 -334.82601 -0.00065493565 -0.0031125365 -0.0025307833 0.0036785129 -334.82601 0 326200 -334.82601 -334.82601 -1.0214277e-05 6.4400025e-05 5.4447544e-05 -0.0001494904 -334.82601 0 326202 -334.82601 -334.82601 -0.0010762882 -0.001138057 -0.0012259096 -0.00086489817 -334.82601 0 Loop time of 15.3645 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 = -334.825851793 -334.826014469 -334.826014469 Force two-norm initial, final = 0.251989 2.26225e-06 Force max component initial, final = 0.174134 1.46319e-06 Final line search alpha, max atom move = 1 1.46319e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.213 | 14.213 | 14.213 | 0.0 | 92.51 Neigh | 0.19932 | 0.19932 | 0.19932 | 0.0 | 1.30 Comm | 0.33419 | 0.33419 | 0.33419 | 0.0 | 2.18 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.01 Other | | 0.6162 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326202 -334.81852 -334.81852 21.914336 -178.47124 171.54099 72.673255 -334.81852 0 326300 -334.8186 -334.8186 -0.85051526 -1.9645493 -1.7220274 1.1350309 -334.8186 0 326400 -334.81861 -334.81861 -0.42533655 -1.3467762 -0.64489539 0.71566199 -334.81861 0 326500 -334.81861 -334.81861 0.090139212 0.24615407 0.19904984 -0.17478628 -334.81861 0 326600 -334.81861 -334.81861 0.070551066 -0.41822613 0.13936652 0.49051281 -334.81861 0 326700 -334.81861 -334.81861 0.018201052 0.086453627 -0.1016447 0.06979423 -334.81861 0 326800 -334.81861 -334.81861 0.0056487633 0.0038854058 -0.00024493354 0.013305818 -334.81861 0 326881 -334.81861 -334.81861 -0.0048916433 -0.0035078868 -0.0052493268 -0.0059177165 -334.81861 0 Loop time of 18.9725 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 = -334.818520453 -334.81860689 -334.81860689 Force two-norm initial, final = 0.309044 1.1997e-05 Force max component initial, final = 0.213043 7.06392e-06 Final line search alpha, max atom move = 1 7.06392e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.673 | 17.673 | 17.673 | 0.0 | 93.15 Neigh | 0.13567 | 0.13567 | 0.13567 | 0.0 | 0.72 Comm | 0.38423 | 0.38423 | 0.38423 | 0.0 | 2.03 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.021908 | 0.021908 | 0.021908 | 0.0 | 0.12 Other | | 0.7575 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 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 : 326881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326881 -334.78502 -334.78502 36.929115 -271.81713 172.88206 209.72241 -334.78502 0 326900 -334.78539 -334.78539 -3.7321517 -1.9307106 -1.5867586 -7.6789858 -334.78539 0 327000 -334.78544 -334.78544 0.98987569 -1.5825277 3.1274228 1.424732 -334.78544 0 327100 -334.78544 -334.78544 -0.53686972 -0.87238244 -0.74784717 0.0096204622 -334.78544 0 327200 -334.78544 -334.78544 0.028633959 -0.052848671 -0.03476172 0.17351227 -334.78544 0 327300 -334.78544 -334.78544 0.43771981 0.3643707 0.75078609 0.19800264 -334.78544 0 327376 -334.78544 -334.78544 0.0010327043 0.00014524209 0.0011710181 0.0017818525 -334.78544 0 Loop time of 14.2044 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 = -334.785016563 -334.785441244 -334.785441244 Force two-norm initial, final = 0.465307 1.39477e-05 Force max component initial, final = 0.324481 2.8807e-06 Final line search alpha, max atom move = 1 2.8807e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.951 | 12.951 | 12.951 | 0.0 | 91.18 Neigh | 0.38178 | 0.38178 | 0.38178 | 0.0 | 2.69 Comm | 0.27149 | 0.27149 | 0.27149 | 0.0 | 1.91 Output | 0.020615 | 0.020615 | 0.020615 | 0.0 | 0.15 Modify | 0.02139 | 0.02139 | 0.02139 | 0.0 | 0.15 Other | | 0.5577 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46089 ave 46089 max 46089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46089 Ave neighs/atom = 397.319 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 : 327376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327376 -334.73123 -334.73123 76.429046 -320.23611 186.20849 363.31476 -334.73123 0 327400 -334.7321 -334.7321 3.0319716 -21.905772 17.699219 13.302468 -334.7321 0 327500 -334.73224 -334.73224 0.39069842 0.2408471 0.62051028 0.3107379 -334.73224 0 327600 -334.73225 -334.73225 -0.37074277 -0.059251418 -0.28194846 -0.77102845 -334.73225 0 327700 -334.73225 -334.73225 0.13518446 0.52549616 0.10308027 -0.22302306 -334.73225 0 327800 -334.73225 -334.73225 -0.064359893 -0.10289578 0.13581961 -0.2260035 -334.73225 0 327900 -334.73225 -334.73225 -0.0050061556 -0.012485291 -0.0021388929 -0.00039428295 -334.73225 0 328000 -334.73225 -334.73225 0.0073236022 0.0032051902 0.0077360065 0.01102961 -334.73225 0 328031 -334.73225 -334.73225 0.00054069801 0.0005540526 0.00011294287 0.00095509856 -334.73225 0 Loop time of 18.7117 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 = -334.731231881 -334.732245336 -334.732245336 Force two-norm initial, final = 0.631469 2.233e-06 Force max component initial, final = 0.433728 1.14007e-06 Final line search alpha, max atom move = 1 1.14007e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.265 | 17.265 | 17.265 | 0.0 | 92.27 Neigh | 0.45304 | 0.45304 | 0.45304 | 0.0 | 2.42 Comm | 0.29643 | 0.29643 | 0.29643 | 0.0 | 1.58 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 0.01 Other | | 0.6956 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46067 ave 46067 max 46067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46067 Ave neighs/atom = 397.129 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 : 328031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328031 -334.67878 -334.67878 63.493341 -7.4747121 -138.22567 336.18041 -334.67878 0 328100 -334.6796 -334.6796 11.353767 14.761904 13.945432 5.353965 -334.6796 0 328200 -334.67963 -334.67963 -0.67966623 -0.44619046 -0.4124991 -1.1803091 -334.67963 0 328300 -334.67963 -334.67963 -0.081990804 -0.54292559 -0.086920479 0.38387366 -334.67963 0 328400 -334.67963 -334.67963 -0.040151851 -0.1374241 -0.17322167 0.19019022 -334.67963 0 328500 -334.67963 -334.67963 0.0018092256 0.000346418 0.0031676105 0.0019136484 -334.67963 0 328515 -334.67963 -334.67963 -0.0038766535 -0.020486024 -0.019474463 0.028330526 -334.67963 0 Loop time of 14.1228 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 = -334.678780569 -334.679627368 -334.679627368 Force two-norm initial, final = 0.449908 4.78943e-05 Force max component initial, final = 0.401378 3.3821e-05 Final line search alpha, max atom move = 1 3.3821e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.671 | 12.671 | 12.671 | 0.0 | 89.72 Neigh | 0.5931 | 0.5931 | 0.5931 | 0.0 | 4.20 Comm | 0.18793 | 0.18793 | 0.18793 | 0.0 | 1.33 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.01 Other | | 0.6691 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46040 ave 46040 max 46040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46040 Ave neighs/atom = 396.897 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 : 328515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328515 -334.60331 -334.60331 97.712617 -348.02764 152.23374 488.93175 -334.60331 0 328600 -334.60512 -334.60512 -14.474382 -16.062929 -21.424426 -5.9357903 -334.60512 0 328700 -334.60513 -334.60513 -0.090632795 0.29192367 -0.08778123 -0.47604083 -334.60513 0 328800 -334.60513 -334.60513 -0.13586382 -0.22214757 -0.27058456 0.085140677 -334.60513 0 328900 -334.60513 -334.60513 0.0080515833 0.027129748 -0.028829266 0.025854269 -334.60513 0 329000 -334.60513 -334.60513 0.0014736341 -0.015929661 0.013757362 0.0065932015 -334.60513 0 329049 -334.60513 -334.60513 -0.00049060295 -0.0017037582 0.00062552163 -0.00039357231 -334.60513 0 Loop time of 15.2532 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 = -334.603310163 -334.605127137 -334.605127137 Force two-norm initial, final = 0.758958 2.22592e-06 Force max component initial, final = 0.583807 2.03532e-06 Final line search alpha, max atom move = 1 2.03532e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.46 | 13.46 | 13.46 | 0.0 | 88.24 Neigh | 0.55094 | 0.55094 | 0.55094 | 0.0 | 3.61 Comm | 0.37279 | 0.37279 | 0.37279 | 0.0 | 2.44 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.00 Modify | 0.017485 | 0.017485 | 0.017485 | 0.0 | 0.11 Other | | 0.8518 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46030 ave 46030 max 46030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46030 Ave neighs/atom = 396.81 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 : 329049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329049 -334.52451 -334.52451 107.456 -343.66402 145.4793 520.55271 -334.52451 0 329100 -334.52642 -334.52642 -10.941839 3.2979118 -0.10904489 -36.014384 -334.52642 0 329200 -334.52651 -334.52651 -0.3859786 -1.3148762 -2.126885 2.2838254 -334.52651 0 329300 -334.52651 -334.52651 0.57580343 1.7505387 -0.62967643 0.60654804 -334.52651 0 329400 -334.52651 -334.52651 -0.26024487 -0.45933628 -0.059687602 -0.26171073 -334.52651 0 329500 -334.52651 -334.52651 -0.015278783 -0.013414245 -0.019825227 -0.012596876 -334.52651 0 329527 -334.52651 -334.52651 0.00047622521 0.00060625786 0.0020805099 -0.0012580922 -334.52651 0 Loop time of 13.9561 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 = -334.524514897 -334.526507656 -334.526507656 Force two-norm initial, final = 0.786106 6.15307e-06 Force max component initial, final = 0.621653 2.48457e-06 Final line search alpha, max atom move = 1 2.48457e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.649 | 12.649 | 12.649 | 0.0 | 90.63 Neigh | 0.39424 | 0.39424 | 0.39424 | 0.0 | 2.82 Comm | 0.38133 | 0.38133 | 0.38133 | 0.0 | 2.73 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.017317 | 0.017317 | 0.017317 | 0.0 | 0.12 Other | | 0.5143 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45998 ave 45998 max 45998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45998 Ave neighs/atom = 396.534 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 : 329527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329527 -334.44844 -334.44844 91.223751 -352.95911 122.0797 504.55066 -334.44844 0 329600 -334.45023 -334.45023 8.4400592 16.836331 10.565526 -2.0816786 -334.45023 0 329700 -334.45027 -334.45027 -1.7417416 3.788638 -4.2764661 -4.7373968 -334.45027 0 329800 -334.45028 -334.45028 -1.143191 -0.36914763 -3.4361213 0.37569588 -334.45028 0 329900 -334.45028 -334.45028 0.62539649 -0.054882242 1.0358729 0.89519876 -334.45028 0 330000 -334.45028 -334.45028 0.30115394 0.54042474 0.29411919 0.068917884 -334.45028 0 330100 -334.45028 -334.45028 0.035602248 -0.45940431 0.22079963 0.34541143 -334.45028 0 330200 -334.45028 -334.45028 0.18587685 0.14445819 -0.13585408 0.54902645 -334.45028 0 330300 -334.45028 -334.45028 0.0012144279 -0.028593656 0.017099581 0.015137358 -334.45028 0 330328 -334.45028 -334.45028 0.026438182 0.022880796 0.031776288 0.024657461 -334.45028 0 Loop time of 23.3424 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 = -334.448442981 -334.450284435 -334.450284435 Force two-norm initial, final = 0.769957 5.96613e-05 Force max component initial, final = 0.602639 3.79537e-05 Final line search alpha, max atom move = 1 3.79537e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.023 | 21.023 | 21.023 | 0.0 | 90.06 Neigh | 0.78531 | 0.78531 | 0.78531 | 0.0 | 3.36 Comm | 0.45243 | 0.45243 | 0.45243 | 0.0 | 1.94 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0016999 | 0.0016999 | 0.0016999 | 0.0 | 0.01 Other | | 1.08 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45984 ave 45984 max 45984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45984 Ave neighs/atom = 396.414 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 : 330328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330328 -334.3802 -334.3802 95.614672 -287.26151 112.72292 461.38261 -334.3802 0 330400 -334.38167 -334.38167 2.8007212 -1.1312976 2.073481 7.4599802 -334.38167 0 330500 -334.38169 -334.38169 -0.043153299 0.13901287 -0.62219077 0.353718 -334.38169 0 330600 -334.38169 -334.38169 0.12554799 -0.13423068 -0.21916253 0.73003717 -334.38169 0 330700 -334.38169 -334.38169 -0.00027604983 0.0050007765 -0.004801619 -0.0010273069 -334.38169 0 330792 -334.38169 -334.38169 -0.00010625241 -0.00012051952 -0.00013001876 -6.8218949e-05 -334.38169 0 Loop time of 13.5567 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.380195654 -334.381691208 -334.381691208 Force two-norm initial, final = 0.681733 2.27926e-07 Force max component initial, final = 0.551156 1.55321e-07 Final line search alpha, max atom move = 1 1.55321e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.99 | 11.99 | 11.99 | 0.0 | 88.44 Neigh | 0.62454 | 0.62454 | 0.62454 | 0.0 | 4.61 Comm | 0.27173 | 0.27173 | 0.27173 | 0.0 | 2.00 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.01 Other | | 0.6694 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45955 ave 45955 max 45955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45955 Ave neighs/atom = 396.164 Neighbor list builds = 70 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 : 330792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330792 -334.32361 -334.32361 70.850048 -253.35789 87.906761 378.00127 -334.32361 0 330800 -334.32438 -334.32438 21.403361 -95.672684 56.276934 103.60583 -334.32438 0 330900 -334.32463 -334.32463 -2.1287861 -4.7637427 -3.3426372 1.7200217 -334.32463 0 331000 -334.32464 -334.32464 -1.5615346 -2.500618 -0.35566256 -1.8283233 -334.32464 0 331100 -334.32464 -334.32464 -0.3296447 -0.63842122 0.52526729 -0.87578019 -334.32464 0 331200 -334.32464 -334.32464 -0.11803803 -0.16247423 -0.3427343 0.15109445 -334.32464 0 331300 -334.32464 -334.32464 -0.16874734 -0.12892655 -0.15872639 -0.21858908 -334.32464 0 331400 -334.32464 -334.32464 0.022431595 0.12087412 -0.0087966545 -0.044782677 -334.32464 0 331500 -334.32464 -334.32464 -0.0022339992 0.027293003 0.0030056535 -0.037000654 -334.32464 0 331600 -334.32464 -334.32464 -2.7399348e-06 -2.0772976e-05 1.5973022e-05 -3.4198499e-06 -334.32464 0 331673 -334.32464 -334.32464 1.4852049e-07 -9.4125295e-07 7.4592218e-07 6.4089223e-07 -334.32464 0 Loop time of 24.8645 on 1 procs for 881 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.323614346 -334.324636532 -334.324636532 Force two-norm initial, final = 0.568951 1.77014e-09 Force max component initial, final = 0.451618 1.12491e-09 Final line search alpha, max atom move = 1 1.12491e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.8 | 22.8 | 22.8 | 0.0 | 91.70 Neigh | 0.31471 | 0.31471 | 0.31471 | 0.0 | 1.27 Comm | 0.37412 | 0.37412 | 0.37412 | 0.0 | 1.50 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0019171 | 0.0019171 | 0.0019171 | 0.0 | 0.01 Other | | 1.374 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45744 ave 45744 max 45744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45744 Ave neighs/atom = 394.345 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 : 331673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331673 -334.28166 -334.28166 46.865424 -194.82141 54.415648 281.00204 -334.28166 0 331700 -334.28216 -334.28216 1.9858153 1.8972749 -1.5229375 5.5831085 -334.28216 0 331800 -334.2822 -334.2822 0.57997517 2.292456 -2.617787 2.0652565 -334.2822 0 331900 -334.28221 -334.28221 1.6958541 5.3394396 -0.95117477 0.6992975 -334.28221 0 332000 -334.28221 -334.28221 -0.37208425 -0.68122361 0.54271953 -0.97774868 -334.28221 0 332100 -334.28221 -334.28221 0.0093515332 -0.19074492 -0.030070226 0.24886974 -334.28221 0 332200 -334.28221 -334.28221 0.0014183637 0.00091367052 0.0056533413 -0.0023119206 -334.28221 0 332300 -334.28221 -334.28221 3.5896166e-06 5.6756501e-09 -8.4508854e-06 1.921406e-05 -334.28221 0 332360 -334.28221 -334.28221 3.9847228e-05 5.8664511e-05 4.3421596e-05 1.7455575e-05 -334.28221 0 Loop time of 19.5098 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 = -334.2816579 -334.282208794 -334.282208794 Force two-norm initial, final = 0.424886 9.00355e-08 Force max component initial, final = 0.335769 7.01137e-08 Final line search alpha, max atom move = 1 7.01137e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.165 | 18.165 | 18.165 | 0.0 | 93.11 Neigh | 0.236 | 0.236 | 0.236 | 0.0 | 1.21 Comm | 0.3338 | 0.3338 | 0.3338 | 0.0 | 1.71 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.01 Other | | 0.7734 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45752 ave 45752 max 45752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45752 Ave neighs/atom = 394.414 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 : 332360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332360 -334.25618 -334.25618 35.733915 -118.47631 45.109293 180.56876 -334.25618 0 332400 -334.25639 -334.25639 -6.762929 -3.6391229 -10.98612 -5.663544 -334.25639 0 332500 -334.2564 -334.2564 -0.69487162 -1.8470198 -0.5152723 0.27767726 -334.2564 0 332600 -334.2564 -334.2564 -0.11287045 -0.67629443 0.3849835 -0.047300418 -334.2564 0 332700 -334.2564 -334.2564 0.2751898 0.57644912 -0.017350665 0.26647093 -334.2564 0 332800 -334.2564 -334.2564 0.03345247 0.044383376 0.035841399 0.020132634 -334.2564 0 332900 -334.2564 -334.2564 0.013795605 0.053758639 0.043194325 -0.055566147 -334.2564 0 332982 -334.2564 -334.2564 -0.0022777217 -0.0032838946 -0.00022562649 -0.0033236441 -334.2564 0 Loop time of 17.5983 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 = -334.256180878 -334.256398919 -334.256398919 Force two-norm initial, final = 0.270196 7.13749e-06 Force max component initial, final = 0.215778 3.97156e-06 Final line search alpha, max atom move = 1 3.97156e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.225 | 16.225 | 16.225 | 0.0 | 92.19 Neigh | 0.19855 | 0.19855 | 0.19855 | 0.0 | 1.13 Comm | 0.22318 | 0.22318 | 0.22318 | 0.0 | 1.27 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.0013168 | 0.0013168 | 0.0013168 | 0.0 | 0.01 Other | | 0.9504 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45772 ave 45772 max 45772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45772 Ave neighs/atom = 394.586 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 : 332982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332982 -334.24844 -334.24844 2.142327 -48.116051 7.3775918 47.16544 -334.24844 0 333000 -334.24846 -334.24846 -0.35530564 -1.4011943 -0.57953653 0.91481392 -334.24846 0 333100 -334.24846 -334.24846 2.5790606 3.8555328 1.9465979 1.9350511 -334.24846 0 333200 -334.24846 -334.24846 -0.059249185 -0.082392349 -0.11907884 0.023723637 -334.24846 0 333300 -334.24846 -334.24846 0.014872027 0.028462281 0.049001952 -0.032848152 -334.24846 0 333400 -334.24846 -334.24846 -9.5132607e-07 -2.1312893e-05 -6.2405322e-05 8.0864237e-05 -334.24846 0 333500 -334.24846 -334.24846 4.4670741e-07 4.1977162e-07 4.7774295e-07 4.4260766e-07 -334.24846 0 333568 -334.24846 -334.24846 6.5458878e-09 4.3890061e-09 5.8726282e-09 9.376029e-09 -334.24846 0 Loop time of 16.5615 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 = -334.24843668 -334.248463605 -334.248463605 Force two-norm initial, final = 0.0837472 1.72578e-11 Force max component initial, final = 0.0575017 1.12047e-11 Final line search alpha, max atom move = 1 1.12047e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.275 | 15.275 | 15.275 | 0.0 | 92.23 Neigh | 0.089485 | 0.089485 | 0.089485 | 0.0 | 0.54 Comm | 0.27973 | 0.27973 | 0.27973 | 0.0 | 1.69 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.01 Other | | 0.9157 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45784 ave 45784 max 45784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45784 Ave neighs/atom = 394.69 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 : 333568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333568 -334.25866 -334.25866 -28.176078 29.110002 -27.993416 -85.64482 -334.25866 0 333600 -334.2587 -334.2587 1.0148209 0.71379286 0.74495415 1.5857156 -334.2587 0 333700 -334.25871 -334.25871 2.1273119 1.4853773 2.3395871 2.5569713 -334.25871 0 333800 -334.25871 -334.25871 0.062802635 -0.071994741 -0.076360291 0.33676294 -334.25871 0 333900 -334.25871 -334.25871 0.0018152924 0.002823326 0.013328655 -0.010706104 -334.25871 0 334000 -334.25871 -334.25871 -0.0020193179 -0.0082136142 -0.0061908932 0.0083465535 -334.25871 0 334069 -334.25871 -334.25871 -8.5418502e-07 -6.6593378e-05 8.66914e-05 -2.2660578e-05 -334.25871 0 Loop time of 14.1956 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 = -334.258663806 -334.2587108 -334.2587108 Force two-norm initial, final = 0.116345 1.46744e-07 Force max component initial, final = 0.102352 1.036e-07 Final line search alpha, max atom move = 1 1.036e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.372 | 13.372 | 13.372 | 0.0 | 94.20 Neigh | 0.14804 | 0.14804 | 0.14804 | 0.0 | 1.04 Comm | 0.1757 | 0.1757 | 0.1757 | 0.0 | 1.24 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.01 Other | | 0.4986 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45832 ave 45832 max 45832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45832 Ave neighs/atom = 395.103 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 : 334069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334069 -334.28641 -334.28641 -43.824854 113.081 -42.529845 -202.02571 -334.28641 0 334100 -334.28666 -334.28666 3.1449712 6.6049824 -4.2783057 7.1082371 -334.28666 0 334200 -334.28668 -334.28668 1.9509142 1.5713883 2.0826441 2.1987104 -334.28668 0 334300 -334.28668 -334.28668 -1.5525726 -0.56111766 -1.9917147 -2.1048855 -334.28668 0 334400 -334.28668 -334.28668 0.13435482 0.36057669 -0.034213908 0.076701672 -334.28668 0 334500 -334.28668 -334.28668 0.026706584 0.05833938 0.044674557 -0.022894186 -334.28668 0 334600 -334.28668 -334.28668 0.0059624 0.0039876284 0.0059078407 0.0079917308 -334.28668 0 334664 -334.28668 -334.28668 4.9296589e-05 8.1691524e-05 -3.4084269e-05 0.00010028251 -334.28668 0 Loop time of 17.053 on 1 procs for 595 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.286414033 -334.286680013 -334.286680013 Force two-norm initial, final = 0.288542 2.06332e-07 Force max component initial, final = 0.241425 1.19845e-07 Final line search alpha, max atom move = 1 1.19845e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.633 | 15.633 | 15.633 | 0.0 | 91.67 Neigh | 0.27157 | 0.27157 | 0.27157 | 0.0 | 1.59 Comm | 0.23021 | 0.23021 | 0.23021 | 0.0 | 1.35 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.001363 | 0.001363 | 0.001363 | 0.0 | 0.01 Other | | 0.9166 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45825 ave 45825 max 45825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45825 Ave neighs/atom = 395.043 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 : 334664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334664 -334.33028 -334.33028 -58.639108 189.99401 -66.622038 -299.28929 -334.33028 0 334700 -334.33084 -334.33084 17.909767 0.5036796 32.565353 20.660268 -334.33084 0 334800 -334.3309 -334.3309 -1.1311617 -4.9661596 0.54906778 1.0236068 -334.3309 0 334900 -334.3309 -334.3309 -0.40370584 -3.2015603 0.94819045 1.0422523 -334.3309 0 335000 -334.3309 -334.3309 -0.87999125 -2.1016436 -0.43437205 -0.10395814 -334.3309 0 335100 -334.3309 -334.3309 0.053461824 0.25901133 0.015145189 -0.11377105 -334.3309 0 335200 -334.3309 -334.3309 -0.010255144 -0.037635281 -0.023136086 0.030005937 -334.3309 0 335300 -334.3309 -334.3309 -0.0031087976 -0.046228446 -0.030931493 0.067833547 -334.3309 0 335362 -334.3309 -334.3309 -0.0055385112 0.044011793 -0.011696889 -0.048930437 -334.3309 0 Loop time of 20.0654 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 = -334.330280059 -334.330904471 -334.330904471 Force two-norm initial, final = 0.442493 9.17468e-05 Force max component initial, final = 0.357632 5.84729e-05 Final line search alpha, max atom move = 1 5.84729e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.103 | 18.103 | 18.103 | 0.0 | 90.22 Neigh | 0.62056 | 0.62056 | 0.62056 | 0.0 | 3.09 Comm | 0.37805 | 0.37805 | 0.37805 | 0.0 | 1.88 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.0015366 | 0.0015366 | 0.0015366 | 0.0 | 0.01 Other | | 0.962 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45839 ave 45839 max 45839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45839 Ave neighs/atom = 395.164 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 : 335362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335362 -334.38847 -334.38847 -79.804688 248.95944 -94.31934 -394.05417 -334.38847 0 335400 -334.38947 -334.38947 -29.882816 -7.8503794 -57.589782 -24.208287 -334.38947 0 335500 -334.38955 -334.38955 0.69599653 0.67278013 0.9637996 0.45140986 -334.38955 0 335600 -334.38955 -334.38955 -0.41689163 -0.24653859 -0.079655865 -0.92448043 -334.38955 0 335700 -334.38955 -334.38955 0.07322945 0.1704829 0.010241557 0.038963892 -334.38955 0 335800 -334.38955 -334.38955 -1.4045876e-05 -1.2371505e-05 -1.0977938e-05 -1.8788187e-05 -334.38955 0 335852 -334.38955 -334.38955 -3.2618739e-07 -4.1967677e-07 -4.010307e-06 3.4514216e-06 -334.38955 0 Loop time of 14.3296 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.38846701 -334.389548931 -334.389548931 Force two-norm initial, final = 0.583059 6.6718e-09 Force max component initial, final = 0.470821 4.79145e-09 Final line search alpha, max atom move = 1 4.79145e-09 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.655 | 12.655 | 12.655 | 0.0 | 88.31 Neigh | 0.74114 | 0.74114 | 0.74114 | 0.0 | 5.17 Comm | 0.20336 | 0.20336 | 0.20336 | 0.0 | 1.42 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.01 Other | | 0.7289 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46030 ave 46030 max 46030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46030 Ave neighs/atom = 396.81 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 : 335852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335852 -334.45795 -334.45795 -88.174158 297.61248 -112.61334 -449.52162 -334.45795 0 335900 -334.45938 -334.45938 -2.3034028 -6.3791531 -3.221998 2.6909427 -334.45938 0 336000 -334.45945 -334.45945 0.011166458 -2.3248786 -2.3372955 4.6956735 -334.45945 0 336100 -334.45946 -334.45946 -0.051351532 0.48702013 -0.75831961 0.11724488 -334.45946 0 336200 -334.45946 -334.45946 -0.062936011 0.062105328 -0.11962665 -0.13128671 -334.45946 0 336248 -334.45946 -334.45946 -0.0041672432 -9.089394e-05 -0.0053281274 -0.0070827082 -334.45946 0 Loop time of 11.8338 on 1 procs for 396 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.457952184 -334.459455188 -334.459455188 Force two-norm initial, final = 0.675939 1.81091e-05 Force max component initial, final = 0.537025 8.46242e-06 Final line search alpha, max atom move = 1 8.46242e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.579 | 10.579 | 10.579 | 0.0 | 89.39 Neigh | 0.66039 | 0.66039 | 0.66039 | 0.0 | 5.58 Comm | 0.21308 | 0.21308 | 0.21308 | 0.0 | 1.80 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.01 Other | | 0.3806 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46053 ave 46053 max 46053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46053 Ave neighs/atom = 397.009 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 : 336248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336248 -334.53461 -334.53461 -91.270638 334.34407 -120.17756 -487.97842 -334.53461 0 336300 -334.53635 -334.53635 19.497723 46.640537 -10.917449 22.770081 -334.53635 0 336400 -334.53643 -334.53643 -0.68454124 -7.0811715 -0.87059795 5.8981457 -334.53643 0 336500 -334.53643 -334.53643 -1.6869251 -1.8832476 -1.6355067 -1.5420211 -334.53643 0 336600 -334.53643 -334.53643 0.14359669 1.4257941 -0.1828742 -0.81212984 -334.53643 0 336700 -334.53643 -334.53643 0.019098143 0.039383324 -0.010339639 0.028250745 -334.53643 0 336800 -334.53643 -334.53643 0.0082130142 0.01181672 0.010805298 0.0020170247 -334.53643 0 336900 -334.53643 -334.53643 0.0058893007 0.00161687 0.0054756844 0.010575348 -334.53643 0 337000 -334.53643 -334.53643 -1.3081445e-06 -1.0187014e-07 -1.4939795e-06 -2.3285838e-06 -334.53643 0 337100 -334.53643 -334.53643 -9.1124384e-09 -7.4661864e-09 -7.1941797e-09 -1.2676949e-08 -334.53643 0 337178 -334.53643 -334.53643 -7.6045988e-09 -9.6378578e-09 -1.3458444e-08 2.8250526e-10 -334.53643 0 Loop time of 26.8845 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.534610277 -334.536433799 -334.536433799 Force two-norm initial, final = 0.740613 2.06511e-11 Force max component initial, final = 0.582883 1.60759e-11 Final line search alpha, max atom move = 1 1.60759e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.331 | 24.331 | 24.331 | 0.0 | 90.50 Neigh | 0.72311 | 0.72311 | 0.72311 | 0.0 | 2.69 Comm | 0.58569 | 0.58569 | 0.58569 | 0.0 | 2.18 Output | 0.0167 | 0.0167 | 0.0167 | 0.0 | 0.06 Modify | 0.0020061 | 0.0020061 | 0.0020061 | 0.0 | 0.01 Other | | 1.226 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46073 ave 46073 max 46073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46073 Ave neighs/atom = 397.181 Neighbor list builds = 70 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 : 337178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337178 -334.61313 -334.61313 -92.797531 348.21327 -139.56156 -487.0443 -334.61313 0 337200 -334.61475 -334.61475 21.348712 -2.4330275 54.965204 11.51396 -334.61475 0 337300 -334.61501 -334.61501 3.3939918 1.8581333 8.0673564 0.25648582 -334.61501 0 337400 -334.61501 -334.61501 -2.2976913 -6.764356 -2.0577118 1.928994 -334.61501 0 337500 -334.61502 -334.61502 0.71823804 -0.58705028 -0.32440403 3.0661684 -334.61502 0 337600 -334.61502 -334.61502 0.015364516 0.011353865 0.054038941 -0.019299257 -334.61502 0 337700 -334.61502 -334.61502 0.0021123078 0.0085214812 0.0006901098 -0.0028746677 -334.61502 0 337778 -334.61502 -334.61502 3.3017545e-05 7.4622963e-05 0.00018295968 -0.00015853001 -334.61502 0 Loop time of 17.7197 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 = -334.613126863 -334.615018854 -334.615018854 Force two-norm initial, final = 0.754122 3.06785e-07 Force max component initial, final = 0.581681 2.18516e-07 Final line search alpha, max atom move = 1 2.18516e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.843 | 15.843 | 15.843 | 0.0 | 89.41 Neigh | 0.80324 | 0.80324 | 0.80324 | 0.0 | 4.53 Comm | 0.33002 | 0.33002 | 0.33002 | 0.0 | 1.86 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.01 Other | | 0.7417 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46126 ave 46126 max 46126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46126 Ave neighs/atom = 397.638 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 : 337778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337778 -334.68675 -334.68675 -89.197073 338.19138 -145.90944 -459.87315 -334.68675 0 337800 -334.68824 -334.68824 -44.530974 -35.895574 -168.72246 71.02511 -334.68824 0 337900 -334.68845 -334.68845 1.1650518 1.772383 1.341496 0.38127646 -334.68845 0 338000 -334.68845 -334.68845 0.11291996 0.4928961 0.46059599 -0.6147322 -334.68845 0 338100 -334.68845 -334.68845 -0.0066782314 0.059265933 0.19871749 -0.27801812 -334.68845 0 338200 -334.68845 -334.68845 -0.0090179373 -0.0050783821 0.034354584 -0.056330014 -334.68845 0 338300 -334.68845 -334.68845 0.0074853601 0.0080535885 0.0051666978 0.0092357939 -334.68845 0 338393 -334.68845 -334.68845 0.00041805182 0.00019588038 0.0012120927 -0.00015381763 -334.68845 0 Loop time of 17.875 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 = -334.686753612 -334.688453923 -334.688453923 Force two-norm initial, final = 0.721821 2.71021e-06 Force max component initial, final = 0.549151 1.44747e-06 Final line search alpha, max atom move = 1 1.44747e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.111 | 16.111 | 16.111 | 0.0 | 90.13 Neigh | 0.52324 | 0.52324 | 0.52324 | 0.0 | 2.93 Comm | 0.35578 | 0.35578 | 0.35578 | 0.0 | 1.99 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.01 Other | | 0.8837 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46142 ave 46142 max 46142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46142 Ave neighs/atom = 397.776 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 : 338393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338393 -334.74841 -334.74841 -77.39554 307.10245 -147.43222 -391.85684 -334.74841 0 338400 -334.74922 -334.74922 23.056311 19.645211 42.632048 6.891673 -334.74922 0 338500 -334.74964 -334.74964 -3.4328535 -4.6939027 -13.509028 7.9043698 -334.74964 0 338600 -334.74966 -334.74966 0.12203426 0.30827979 -0.31612909 0.3739521 -334.74966 0 338700 -334.74966 -334.74966 -0.051905146 0.089743866 0.20946225 -0.45492155 -334.74966 0 338800 -334.74966 -334.74966 0.014153532 0.015555104 0.01495122 0.011954273 -334.74966 0 338845 -334.74966 -334.74966 -4.8108561e-05 0.00015209824 0.00040355413 -0.00069997806 -334.74966 0 Loop time of 13.4673 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.748412151 -334.749659335 -334.749659335 Force two-norm initial, final = 0.634576 1.00781e-06 Force max component initial, final = 0.467867 8.3587e-07 Final line search alpha, max atom move = 1 8.3587e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.21 | 12.21 | 12.21 | 0.0 | 90.67 Neigh | 0.61801 | 0.61801 | 0.61801 | 0.0 | 4.59 Comm | 0.20241 | 0.20241 | 0.20241 | 0.0 | 1.50 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.01 Other | | 0.4354 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46167 ave 46167 max 46167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46167 Ave neighs/atom = 397.991 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 : 338845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338845 -334.7909 -334.7909 -53.903637 243.60847 -137.36461 -267.95477 -334.7909 0 338900 -334.79148 -334.79148 -16.999674 -28.582184 -23.652589 1.2357526 -334.79148 0 339000 -334.79152 -334.79152 -1.4252512 -2.2700728 -2.4784861 0.47280536 -334.79152 0 339100 -334.79152 -334.79152 0.044260486 -0.29883347 0.25381951 0.17779542 -334.79152 0 339200 -334.79153 -334.79153 0.14719013 0.20590602 0.15370195 0.081962428 -334.79153 0 339300 -334.79153 -334.79153 0.026249149 0.076913908 -0.032627882 0.034461422 -334.79153 0 339400 -334.79153 -334.79153 0.12394246 0.15906042 0.11675684 0.096010114 -334.79153 0 339500 -334.79153 -334.79153 0.027829223 0.023618307 0.016086905 0.043782457 -334.79153 0 339600 -334.79153 -334.79153 9.4526308e-05 0.012265782 0.0050388594 -0.017021062 -334.79153 0 339650 -334.79153 -334.79153 0.00048884541 -0.0045920848 -0.0030734085 0.0091320296 -334.79153 0 Loop time of 23.5507 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 = -334.79090418 -334.791525194 -334.791525194 Force two-norm initial, final = 0.471892 1.32806e-05 Force max component initial, final = 0.319893 1.09032e-05 Final line search alpha, max atom move = 1 1.09032e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.059 | 21.059 | 21.059 | 0.0 | 89.42 Neigh | 0.82516 | 0.82516 | 0.82516 | 0.0 | 3.50 Comm | 0.45236 | 0.45236 | 0.45236 | 0.0 | 1.92 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.0017171 | 0.0017171 | 0.0017171 | 0.0 | 0.01 Other | | 1.212 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46147 ave 46147 max 46147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46147 Ave neighs/atom = 397.819 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339650 -334.80809 -334.80809 -14.993987 179.66425 -118.7301 -105.91611 -334.80809 0 339700 -334.80822 -334.80822 8.8655921 11.771024 13.844471 0.98128096 -334.80822 0 339800 -334.80823 -334.80823 0.46396768 0.50389018 0.6190004 0.26901247 -334.80823 0 339900 -334.80823 -334.80823 0.77580043 0.81960289 1.1274562 0.38034223 -334.80823 0 340000 -334.80823 -334.80823 0.3006688 0.49217822 0.14607588 0.2637523 -334.80823 0 340100 -334.80823 -334.80823 0.0095283928 0.0011720073 0.0011126467 0.026300524 -334.80823 0 340200 -334.80823 -334.80823 0.0083817524 0.00058335313 0.033366126 -0.0088042217 -334.80823 0 340300 -334.80823 -334.80823 0.0002422336 -0.00018420469 0.00064561919 0.00026528629 -334.80823 0 340400 -334.80823 -334.80823 9.2095718e-05 -7.5750028e-05 0.00027997823 7.2058948e-05 -334.80823 0 340500 -334.80823 -334.80823 -6.3225201e-09 1.2498412e-08 -3.6497855e-08 5.0318829e-09 -334.80823 0 340600 -334.80823 -334.80823 -2.3369212e-09 -4.3978753e-09 -2.7131469e-09 1.0025849e-10 -334.80823 0 Loop time of 27.2285 on 1 procs for 950 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.808093456 -334.808228912 -334.808228912 Force two-norm initial, final = 0.289362 7.28684e-12 Force max component initial, final = 0.214471 5.2488e-12 Final line search alpha, max atom move = 1 5.2488e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.935 | 24.935 | 24.935 | 0.0 | 91.58 Neigh | 0.58951 | 0.58951 | 0.58951 | 0.0 | 2.17 Comm | 0.58085 | 0.58085 | 0.58085 | 0.0 | 2.13 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.002027 | 0.002027 | 0.002027 | 0.0 | 0.01 Other | | 1.12 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46152 ave 46152 max 46152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46152 Ave neighs/atom = 397.862 Neighbor list builds = 56 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 : 340600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340600 -334.79618 -334.79618 11.271582 60.963364 -99.925416 72.776799 -334.79618 0 340700 -334.79625 -334.79625 -0.90098726 2.8929811 -1.667894 -3.9280489 -334.79625 0 340800 -334.79625 -334.79625 -0.26070311 -0.012578846 -0.43862509 -0.33090541 -334.79625 0 340900 -334.79625 -334.79625 -0.084742763 -0.059170874 -0.12477167 -0.070285749 -334.79625 0 341000 -334.79625 -334.79625 -0.00029206339 -0.00099788389 -0.0011245508 0.0012462445 -334.79625 0 341100 -334.79625 -334.79625 -1.1383364e-06 -7.490723e-07 -2.3138057e-06 -3.5213117e-07 -334.79625 0 341200 -334.79625 -334.79625 -1.809216e-08 -1.8901928e-08 -2.5997484e-08 -9.3770683e-09 -334.79625 0 341250 -334.79625 -334.79625 -6.9270812e-10 -4.6449102e-09 3.7109657e-09 -1.1441798e-09 -334.79625 0 Loop time of 18.312 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 = -334.79618441 -334.796252578 -334.796252578 Force two-norm initial, final = 0.167631 7.39139e-12 Force max component initial, final = 0.119281 5.54441e-12 Final line search alpha, max atom move = 1 5.54441e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.217 | 17.217 | 17.217 | 0.0 | 94.02 Neigh | 0.098386 | 0.098386 | 0.098386 | 0.0 | 0.54 Comm | 0.30484 | 0.30484 | 0.30484 | 0.0 | 1.66 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.12 Other | | 0.6699 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46150 ave 46150 max 46150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46150 Ave neighs/atom = 397.845 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 : 341250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341250 -334.75469 -334.75469 50.766168 -41.33205 -64.319499 257.95005 -334.75469 0 341300 -334.75521 -334.75521 -4.1600105 -6.6890408 -2.0015137 -3.789477 -334.75521 0 341400 -334.75523 -334.75523 0.13774757 1.2023525 1.629014 -2.4181238 -334.75523 0 341500 -334.75523 -334.75523 0.30716468 0.16039729 0.081515952 0.67958079 -334.75523 0 341600 -334.75523 -334.75523 0.0068252732 0.023507666 0.015391132 -0.018422978 -334.75523 0 341700 -334.75523 -334.75523 0.016616568 -0.02142677 0.0057696527 0.065506821 -334.75523 0 341800 -334.75523 -334.75523 0.00048854257 -2.7744124e-05 0.003447661 -0.0019542892 -334.75523 0 341900 -334.75523 -334.75523 0.00034097654 -0.0018798599 0.00097049481 0.0019322947 -334.75523 0 342000 -334.75523 -334.75523 -4.7818569e-06 -0.00034327696 -0.0006384362 0.00096736759 -334.75523 0 342100 -334.75523 -334.75523 -9.7060189e-08 -2.7455811e-07 -2.2819126e-07 2.115688e-07 -334.75523 0 342166 -334.75523 -334.75523 -4.0454415e-09 -1.0284145e-09 -5.231977e-09 -5.8759332e-09 -334.75523 0 Loop time of 26.087 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 = -334.754692045 -334.755230292 -334.755230292 Force two-norm initial, final = 0.334777 1.79182e-11 Force max component initial, final = 0.307921 7.01361e-12 Final line search alpha, max atom move = 1 7.01361e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.739 | 23.739 | 23.739 | 0.0 | 91.00 Neigh | 0.34243 | 0.34243 | 0.34243 | 0.0 | 1.31 Comm | 0.49621 | 0.49621 | 0.49621 | 0.0 | 1.90 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.018252 | 0.018252 | 0.018252 | 0.0 | 0.07 Other | | 1.49 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46174 ave 46174 max 46174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46174 Ave neighs/atom = 398.052 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342166 -334.68672 -334.68672 89.146764 -128.69337 -41.233604 437.36727 -334.68672 0 342200 -334.68801 -334.68801 -13.566682 -15.754256 -24.32613 -0.61965939 -334.68801 0 342300 -334.68815 -334.68815 1.8129553 5.3784418 0.16480447 -0.10438052 -334.68815 0 342400 -334.68816 -334.68816 -0.22474317 -0.10666792 -0.44971303 -0.11784857 -334.68816 0 342500 -334.68816 -334.68816 0.081292257 0.11476828 0.047895078 0.081213418 -334.68816 0 342600 -334.68816 -334.68816 -0.0028068005 -0.0027710974 -0.0051182086 -0.0005310955 -334.68816 0 342700 -334.68816 -334.68816 -0.0001964136 -0.0016119369 0.002148683 -0.0011259869 -334.68816 0 342754 -334.68816 -334.68816 -0.0001053782 -0.00051659379 0.00080239295 -0.00060193376 -334.68816 0 Loop time of 16.8902 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 = -334.686718206 -334.688156118 -334.688156118 Force two-norm initial, final = 0.567915 1.36201e-06 Force max component initial, final = 0.522134 9.5802e-07 Final line search alpha, max atom move = 1 9.5802e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.338 | 15.338 | 15.338 | 0.0 | 90.81 Neigh | 0.55549 | 0.55549 | 0.55549 | 0.0 | 3.29 Comm | 0.32378 | 0.32378 | 0.32378 | 0.0 | 1.92 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.01 Other | | 0.6718 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46145 ave 46145 max 46145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46145 Ave neighs/atom = 397.802 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342754 -334.59819 -334.59819 117.78954 -212.33923 -15.007622 580.71548 -334.59819 0 342800 -334.60051 -334.60051 6.7720304 8.5552532 1.8939891 9.8668488 -334.60051 0 342900 -334.60066 -334.60066 0.82007147 0.37933934 4.8934921 -2.8126171 -334.60066 0 343000 -334.60066 -334.60066 -1.2851369 -0.7016572 -1.4948994 -1.6588541 -334.60066 0 343100 -334.60066 -334.60066 -0.01212392 0.016468666 -0.030119515 -0.022720911 -334.60066 0 343200 -334.60066 -334.60066 0.0010332822 0.0041558564 -0.0032538629 0.0021978533 -334.60066 0 343279 -334.60066 -334.60066 -0.00020696146 -0.0016629682 -0.00043907404 0.0014811578 -334.60066 0 Loop time of 15.3641 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 = -334.598191214 -334.60065952 -334.60065952 Force two-norm initial, final = 0.765746 2.74799e-06 Force max component initial, final = 0.693353 1.98634e-06 Final line search alpha, max atom move = 1 1.98634e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.754 | 13.754 | 13.754 | 0.0 | 89.52 Neigh | 0.66205 | 0.66205 | 0.66205 | 0.0 | 4.31 Comm | 0.16247 | 0.16247 | 0.16247 | 0.0 | 1.06 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.021358 | 0.021358 | 0.021358 | 0.0 | 0.14 Other | | 0.7638 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46081 ave 46081 max 46081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46081 Ave neighs/atom = 397.25 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 : 343279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343279 -334.49663 -334.49663 135.9753 -278.5257 5.6360565 680.81554 -334.49663 0 343300 -334.49958 -334.49958 -1.8656662 9.1759215 -2.3958787 -12.377041 -334.49958 0 343400 -334.49988 -334.49988 -12.621603 6.2699494 -16.846501 -27.288258 -334.49988 0 343500 -334.49988 -334.49988 -0.59188067 -0.50062998 -1.402795 0.12778292 -334.49988 0 343600 -334.49988 -334.49988 -0.045758834 0.56525085 0.051592662 -0.75412002 -334.49988 0 343700 -334.49988 -334.49988 -0.03303749 -0.025623032 0.37531643 -0.44880587 -334.49988 0 343800 -334.49988 -334.49988 0.0042545906 -0.13376262 -0.029686266 0.17621266 -334.49988 0 343900 -334.49988 -334.49988 0.082349223 0.060478192 0.073558962 0.11301052 -334.49988 0 344000 -334.49988 -334.49988 0.083632244 0.09000668 0.17461352 -0.013723465 -334.49988 0 344100 -334.49988 -334.49988 0.00038420942 0.002502381 -0.0026065064 0.0012567537 -334.49988 0 344191 -334.49988 -334.49988 3.3682414e-06 -1.3481086e-05 9.3292897e-06 1.4256521e-05 -334.49988 0 Loop time of 26.4513 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 = -334.496630623 -334.499883257 -334.499883257 Force two-norm initial, final = 0.909341 9.84216e-08 Force max component initial, final = 0.813017 2.23191e-08 Final line search alpha, max atom move = 1 2.23191e-08 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.195 | 24.195 | 24.195 | 0.0 | 91.47 Neigh | 0.62179 | 0.62179 | 0.62179 | 0.0 | 2.35 Comm | 0.40964 | 0.40964 | 0.40964 | 0.0 | 1.55 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.022291 | 0.022291 | 0.022291 | 0.0 | 0.08 Other | | 1.202 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46036 ave 46036 max 46036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46036 Ave neighs/atom = 396.862 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 : 344191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344191 -334.38954 -334.38954 151.65108 -308.62228 21.424559 742.15095 -334.38954 0 344200 -334.39234 -334.39234 -30.242364 -42.217743 -41.62865 -6.8806983 -334.39234 0 344300 -334.39322 -334.39322 -2.2099514 3.2357431 -0.26738204 -9.5982153 -334.39322 0 344400 -334.39324 -334.39324 0.23184373 0.37457047 -0.024875187 0.34583591 -334.39324 0 344500 -334.39324 -334.39324 0.17399129 0.55847144 0.26369353 -0.3001911 -334.39324 0 344600 -334.39324 -334.39324 -0.68714531 -0.5624238 -0.7815158 -0.71749633 -334.39324 0 344700 -334.39324 -334.39324 -0.00049977259 -0.00013370155 0.0022848649 -0.0036504811 -334.39324 0 344785 -334.39324 -334.39324 0.0026323178 0.0022479208 0.0028834926 0.0027655399 -334.39324 0 Loop time of 17.3432 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 = -334.389542135 -334.393238672 -334.393238672 Force two-norm initial, final = 0.992479 6.2598e-06 Force max component initial, final = 0.886444 3.44459e-06 Final line search alpha, max atom move = 1 3.44459e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.169 | 15.169 | 15.169 | 0.0 | 87.46 Neigh | 0.77749 | 0.77749 | 0.77749 | 0.0 | 4.48 Comm | 0.39805 | 0.39805 | 0.39805 | 0.0 | 2.30 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.01 Other | | 0.9972 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45986 ave 45986 max 45986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45986 Ave neighs/atom = 396.431 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 : 344785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344785 -334.28391 -334.28391 139.29507 -317.11328 17.386306 717.61218 -334.28391 0 344800 -334.28682 -334.28682 -11.672664 15.239542 -12.172968 -38.084566 -334.28682 0 344900 -334.28748 -334.28748 -2.4392704 -6.8373559 2.9941799 -3.4746352 -334.28748 0 345000 -334.28749 -334.28749 -1.1964748 0.91236038 -0.97980877 -3.5219759 -334.28749 0 345100 -334.28749 -334.28749 -0.026433838 -1.0421748 -0.52046696 1.4833403 -334.28749 0 345200 -334.28749 -334.28749 0.16397878 0.42718549 1.4481856 -1.3834347 -334.28749 0 345300 -334.28749 -334.28749 0.011675752 -0.027600909 0.22274536 -0.1601172 -334.28749 0 345400 -334.28749 -334.28749 0.00029123325 -0.0023585209 -0.00018008779 0.0034123084 -334.28749 0 345431 -334.28749 -334.28749 0.013850832 0.010906544 0.018906931 0.011739021 -334.28749 0 Loop time of 18.6552 on 1 procs for 646 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.283913124 -334.287486616 -334.287486616 Force two-norm initial, final = 0.969922 2.98508e-05 Force max component initial, final = 0.857335 2.25915e-05 Final line search alpha, max atom move = 1 2.25915e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.933 | 16.933 | 16.933 | 0.0 | 90.77 Neigh | 0.42631 | 0.42631 | 0.42631 | 0.0 | 2.29 Comm | 0.38685 | 0.38685 | 0.38685 | 0.0 | 2.07 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0013828 | 0.0013828 | 0.0013828 | 0.0 | 0.01 Other | | 0.9073 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45968 ave 45968 max 45968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45968 Ave neighs/atom = 396.276 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345431 -334.1852 -334.1852 127.9855 -318.33146 33.788558 668.49941 -334.1852 0 345500 -334.18827 -334.18827 -0.44958295 2.4998123 -0.19813995 -3.6504212 -334.18827 0 345600 -334.18832 -334.18832 1.5850097 3.3515688 1.2384885 0.16497197 -334.18832 0 345700 -334.18832 -334.18832 1.0510968 0.83126449 0.52846561 1.7935602 -334.18832 0 345800 -334.18832 -334.18832 0.14630808 0.1522845 0.2605673 0.026072451 -334.18832 0 345900 -334.18832 -334.18832 -0.0216115 0.041157583 -0.065337253 -0.040654828 -334.18832 0 346000 -334.18832 -334.18832 -0.00017023192 -0.0098679213 0.0068365917 0.0025206338 -334.18832 0 346100 -334.18832 -334.18832 -0.0001445466 -0.04377655 -0.020598481 0.063941392 -334.18832 0 346200 -334.18832 -334.18832 0.00092347742 0.0072422845 0.0028539791 -0.0073258314 -334.18832 0 346300 -334.18832 -334.18832 1.3948383e-05 2.1250002e-05 1.7002248e-05 3.5928973e-06 -334.18832 0 346396 -334.18832 -334.18832 4.6992287e-09 7.4853568e-08 -9.7720931e-08 3.6965049e-08 -334.18832 0 Loop time of 27.2366 on 1 procs for 965 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.185201619 -334.188320525 -334.188320525 Force two-norm initial, final = 0.915878 1.57791e-10 Force max component initial, final = 0.798852 1.16791e-10 Final line search alpha, max atom move = 1 1.16791e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.111 | 25.111 | 25.111 | 0.0 | 92.20 Neigh | 0.26914 | 0.26914 | 0.26914 | 0.0 | 0.99 Comm | 0.61163 | 0.61163 | 0.61163 | 0.0 | 2.25 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.002058 | 0.002058 | 0.002058 | 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: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45917 ave 45917 max 45917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45917 Ave neighs/atom = 395.836 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 : 346396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346396 -334.09779 -334.09779 117.31361 -291.56677 30.420995 613.08661 -334.09779 0 346400 -334.09938 -334.09938 82.097672 204.38957 -80.16829 122.07173 -334.09938 0 346500 -334.10023 -334.10023 -6.6463881 -11.046887 -0.33276828 -8.559509 -334.10023 0 346600 -334.10024 -334.10024 -0.50998717 -0.87534224 -1.6584461 1.0038268 -334.10024 0 346700 -334.10025 -334.10025 -0.61962962 -0.48967285 -0.34390823 -1.0253078 -334.10025 0 346800 -334.10025 -334.10025 0.010359319 0.028270615 -0.024469623 0.027276965 -334.10025 0 346900 -334.10025 -334.10025 0.0002442421 -0.00061075599 -0.0002274476 0.0015709299 -334.10025 0 347000 -334.10025 -334.10025 -2.3175582e-06 -6.7130492e-05 -4.9877109e-06 6.5165528e-05 -334.10025 0 347100 -334.10025 -334.10025 -1.671648e-06 -5.5679789e-06 8.3928032e-07 -2.8624531e-07 -334.10025 0 347200 -334.10025 -334.10025 5.8079828e-08 -1.748791e-07 1.9705713e-08 3.2941288e-07 -334.10025 0 347280 -334.10025 -334.10025 -1.1263102e-08 -1.4069423e-08 -1.7403202e-08 -2.3166814e-09 -334.10025 0 Loop time of 25.3329 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 = -334.097791974 -334.100245304 -334.100245304 Force two-norm initial, final = 0.838447 2.93424e-11 Force max component initial, final = 0.732801 2.08037e-11 Final line search alpha, max atom move = 1 2.08037e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.176 | 23.176 | 23.176 | 0.0 | 91.49 Neigh | 0.60408 | 0.60408 | 0.60408 | 0.0 | 2.38 Comm | 0.42593 | 0.42593 | 0.42593 | 0.0 | 1.68 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.0019171 | 0.0019171 | 0.0019171 | 0.0 | 0.01 Other | | 1.124 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45881 ave 45881 max 45881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45881 Ave neighs/atom = 395.526 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 : 347280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347280 -334.02488 -334.02488 100.36556 -241.83854 21.721933 521.21327 -334.02488 0 347300 -334.02644 -334.02644 16.481685 -16.001488 -0.29590647 65.74245 -334.02644 0 347400 -334.02663 -334.02663 -1.0262706 -1.7332178 0.34046127 -1.6860553 -334.02663 0 347500 -334.02663 -334.02663 -0.79212096 -0.33391667 -1.1559106 -0.88653563 -334.02663 0 347600 -334.02663 -334.02663 -0.15879597 -0.82809125 0.42752785 -0.07582452 -334.02663 0 347700 -334.02663 -334.02663 0.036146739 0.19878995 0.11854174 -0.20889148 -334.02663 0 347800 -334.02663 -334.02663 0.0042058601 0.0083045128 0.0013214643 0.0029916033 -334.02663 0 347900 -334.02663 -334.02663 0.00010683345 -0.00017228381 0.00019292744 0.00029985672 -334.02663 0 348000 -334.02663 -334.02663 5.8196178e-07 9.2017369e-07 3.0771091e-07 5.1800073e-07 -334.02663 0 348100 -334.02663 -334.02663 -1.2194673e-08 -2.1595713e-08 -1.6709652e-08 1.7213453e-09 -334.02663 0 348137 -334.02663 -334.02663 -2.9514895e-08 -1.9612278e-08 -1.190496e-08 -5.7027447e-08 -334.02663 0 Loop time of 24.3708 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 = -334.024884422 -334.026629297 -334.026629297 Force two-norm initial, final = 0.708938 7.50392e-11 Force max component initial, final = 0.623112 6.81694e-11 Final line search alpha, max atom move = 1 6.81694e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.582 | 22.582 | 22.582 | 0.0 | 92.66 Neigh | 0.32726 | 0.32726 | 0.32726 | 0.0 | 1.34 Comm | 0.37702 | 0.37702 | 0.37702 | 0.0 | 1.55 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.018142 | 0.018142 | 0.018142 | 0.0 | 0.07 Other | | 1.066 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45860 ave 45860 max 45860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45860 Ave neighs/atom = 395.345 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 : 348137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348137 -333.96887 -333.96887 64.546138 -205.27471 16.242764 382.67036 -333.96887 0 348200 -333.96982 -333.96982 10.737585 8.7919207 18.40814 5.0126936 -333.96982 0 348300 -333.96986 -333.96986 -0.36845167 0.48442364 -0.6887174 -0.90106126 -333.96986 0 348400 -333.96986 -333.96986 -0.10645858 -0.35548423 -0.22213101 0.25823949 -333.96986 0 348500 -333.96986 -333.96986 0.077677416 0.34744915 -0.18396824 0.069551334 -333.96986 0 348600 -333.96986 -333.96986 0.0088196356 0.016186172 -0.0047220756 0.01499481 -333.96986 0 348623 -333.96986 -333.96986 -0.0091941038 -0.012719793 -0.0074106264 -0.0074518917 -333.96986 0 Loop time of 14.1967 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 = -333.968870614 -333.969858307 -333.969858307 Force two-norm initial, final = 0.536193 2.58669e-05 Force max component initial, final = 0.457565 1.52132e-05 Final line search alpha, max atom move = 1 1.52132e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.804 | 12.804 | 12.804 | 0.0 | 90.19 Neigh | 0.43502 | 0.43502 | 0.43502 | 0.0 | 3.06 Comm | 0.2562 | 0.2562 | 0.2562 | 0.0 | 1.80 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.01 Other | | 0.7004 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45840 ave 45840 max 45840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45840 Ave neighs/atom = 395.172 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 : 348623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348623 -333.93127 -333.93127 53.67583 -134.70087 20.908726 274.81963 -333.93127 0 348700 -333.93174 -333.93174 3.0334992 -3.3376033 3.6963672 8.7417336 -333.93174 0 348800 -333.93174 -333.93174 -1.287458 -1.6154556 -0.2511417 -1.9957768 -333.93174 0 348900 -333.93174 -333.93174 -0.78588468 -1.0418032 -0.94265571 -0.37319512 -333.93174 0 349000 -333.93174 -333.93174 0.055662825 0.068005147 0.038940564 0.060042765 -333.93174 0 349100 -333.93174 -333.93174 0.0044036568 0.0031897744 0.0048810083 0.0051401876 -333.93174 0 349200 -333.93174 -333.93174 5.0118034e-07 -4.3588095e-06 -5.4505365e-05 6.0367715e-05 -333.93174 0 349300 -333.93174 -333.93174 7.9321752e-08 2.0518911e-07 -1.8529842e-08 5.1305992e-08 -333.93174 0 349319 -333.93174 -333.93174 -5.5289831e-09 -7.0521584e-09 4.6772923e-09 -1.4212083e-08 -333.93174 0 Loop time of 19.7529 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 = -333.931271124 -333.931741143 -333.931741143 Force two-norm initial, final = 0.377755 9.0498e-11 Force max component initial, final = 0.328644 1.91772e-11 Final line search alpha, max atom move = 1 1.91772e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.124 | 18.124 | 18.124 | 0.0 | 91.76 Neigh | 0.17282 | 0.17282 | 0.17282 | 0.0 | 0.87 Comm | 0.39597 | 0.39597 | 0.39597 | 0.0 | 2.00 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0015254 | 0.0015254 | 0.0015254 | 0.0 | 0.01 Other | | 1.058 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45844 ave 45844 max 45844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45844 Ave neighs/atom = 395.207 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 : 349319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349319 -333.9131 -333.9131 21.118478 -70.021748 5.1447376 128.23244 -333.9131 0 349400 -333.91321 -333.91321 7.1833548 6.8816769 4.3675774 10.30081 -333.91321 0 349500 -333.91321 -333.91321 -0.25282055 -0.33699748 -1.3598228 0.93835866 -333.91321 0 349600 -333.91322 -333.91322 -0.045400463 -0.047928253 -0.23764996 0.14937682 -333.91322 0 349700 -333.91322 -333.91322 -1.0374202 -1.0197671 -1.3652389 -0.72725453 -333.91322 0 349800 -333.91322 -333.91322 0.00093267198 -0.0022306536 0.0084516975 -0.0034230279 -333.91322 0 349836 -333.91322 -333.91322 4.3455627e-05 0.00027094339 -0.00010887261 -3.1703898e-05 -333.91322 0 Loop time of 14.7011 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 = -333.913098716 -333.913215197 -333.913215197 Force two-norm initial, final = 0.180459 2.81281e-06 Force max component initial, final = 0.153362 5.63021e-07 Final line search alpha, max atom move = 1 5.63021e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.476 | 13.476 | 13.476 | 0.0 | 91.67 Neigh | 0.091051 | 0.091051 | 0.091051 | 0.0 | 0.62 Comm | 0.43814 | 0.43814 | 0.43814 | 0.0 | 2.98 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.021555 | 0.021555 | 0.021555 | 0.0 | 0.15 Other | | 0.6739 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45864 ave 45864 max 45864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45864 Ave neighs/atom = 395.379 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 : 349836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349836 -333.91475 -333.91475 -6.7720386 -2.5840993 -1.1353633 -16.596653 -333.91475 0 349900 -333.91476 -333.91476 -0.18706412 0.26084193 -1.0393567 0.21732238 -333.91476 0 350000 -333.91476 -333.91476 -0.51833134 -0.36204996 -0.18980659 -1.0031375 -333.91476 0 350100 -333.91476 -333.91476 -0.39339455 -0.41581109 -0.52745977 -0.23691277 -333.91476 0 350200 -333.91476 -333.91476 0.0088923327 -0.001510441 -0.016757686 0.044945125 -333.91476 0 350300 -333.91476 -333.91476 0.01123141 0.0063450414 0.0091829036 0.018166284 -333.91476 0 350400 -333.91476 -333.91476 0.0031335403 0.0044010199 -0.00074674233 0.0057463433 -333.91476 0 350500 -333.91476 -333.91476 0.0015049325 0.0025068327 0.0024296987 -0.00042173398 -333.91476 0 350600 -333.91476 -333.91476 8.1473291e-05 8.3723141e-05 7.9979534e-05 8.0717199e-05 -333.91476 0 350700 -333.91476 -333.91476 -7.0074863e-09 -2.0464928e-08 -2.9254743e-08 2.8697212e-08 -333.91476 0 350757 -333.91476 -333.91476 1.3969177e-08 8.6150582e-09 2.565201e-08 7.6404623e-09 -333.91476 0 Loop time of 25.7121 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 = -333.914750416 -333.914762939 -333.914762939 Force two-norm initial, final = 0.024499 3.41312e-11 Force max component initial, final = 0.0198498 3.06798e-11 Final line search alpha, max atom move = 1 3.06798e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.931 | 23.931 | 23.931 | 0.0 | 93.07 Neigh | 0.048341 | 0.048341 | 0.048341 | 0.0 | 0.19 Comm | 0.44744 | 0.44744 | 0.44744 | 0.0 | 1.74 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0019472 | 0.0019472 | 0.0019472 | 0.0 | 0.01 Other | | 1.283 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45876 ave 45876 max 45876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45876 Ave neighs/atom = 395.483 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 : 350757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350757 -333.93625 -333.93625 -29.371688 68.642349 0.43560949 -157.19302 -333.93625 0 350800 -333.9364 -333.9364 5.2997325 -5.4695252 14.229663 7.1390593 -333.9364 0 350900 -333.93641 -333.93641 -0.75069989 -2.3959611 1.570936 -1.4270746 -333.93641 0 351000 -333.93641 -333.93641 0.5420793 0.45172045 1.2164036 -0.041886143 -333.93641 0 351100 -333.93641 -333.93641 0.034855549 0.31468976 0.22206313 -0.43218625 -333.93641 0 351200 -333.93641 -333.93641 0.028351798 0.095993751 0.023989414 -0.034927771 -333.93641 0 351300 -333.93641 -333.93641 0.00052743595 0.0038601959 0.0019087173 -0.0041866054 -333.93641 0 351400 -333.93641 -333.93641 8.0170382e-05 0.00019926845 2.6307972e-05 1.4934721e-05 -333.93641 0 351500 -333.93641 -333.93641 1.3289066e-07 1.3217354e-06 2.4320486e-07 -1.1662683e-06 -333.93641 0 351600 -333.93641 -333.93641 -1.2932379e-09 -1.0855471e-09 -2.5643349e-09 -2.2983156e-10 -333.93641 0 351677 -333.93641 -333.93641 -4.1491447e-10 -1.7305305e-09 -1.6488245e-09 2.1346116e-09 -333.93641 0 Loop time of 26.0513 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.936253128 -333.936410247 -333.936410247 Force two-norm initial, final = 0.211514 6.10816e-12 Force max component initial, final = 0.188003 2.55307e-12 Final line search alpha, max atom move = 1 2.55307e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.868 | 23.868 | 23.868 | 0.0 | 91.62 Neigh | 0.61741 | 0.61741 | 0.61741 | 0.0 | 2.37 Comm | 0.34964 | 0.34964 | 0.34964 | 0.0 | 1.34 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0019579 | 0.0019579 | 0.0019579 | 0.0 | 0.01 Other | | 1.213 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45916 ave 45916 max 45916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45916 Ave neighs/atom = 395.828 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 : 351677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351677 -333.97711 -333.97711 -49.280589 144.53287 -13.207472 -279.16717 -333.97711 0 351700 -333.97757 -333.97757 -0.79592426 -12.425746 4.2059707 5.8320023 -333.97757 0 351800 -333.97763 -333.97763 -2.0583413 -4.996969 -0.12920989 -1.048845 -333.97763 0 351900 -333.97763 -333.97763 -0.13156732 -0.45298536 -0.16966187 0.22794528 -333.97763 0 352000 -333.97763 -333.97763 -0.042643688 -0.18754218 -0.093013262 0.15262438 -333.97763 0 352100 -333.97763 -333.97763 -1.7379637e-05 0.00016525155 -0.00034346933 0.00012607887 -333.97763 0 352134 -333.97763 -333.97763 -3.5976507e-06 0.00011336088 -0.00011798425 -6.1695856e-06 -333.97763 0 Loop time of 13.2593 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.97710751 -333.97763391 -333.97763391 Force two-norm initial, final = 0.388021 1.97948e-07 Force max component initial, final = 0.333866 1.41095e-07 Final line search alpha, max atom move = 1 1.41095e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.035 | 12.035 | 12.035 | 0.0 | 90.77 Neigh | 0.32545 | 0.32545 | 0.32545 | 0.0 | 2.45 Comm | 0.21583 | 0.21583 | 0.21583 | 0.0 | 1.63 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.021401 | 0.021401 | 0.021401 | 0.0 | 0.16 Other | | 0.6609 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45953 ave 45953 max 45953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45953 Ave neighs/atom = 396.147 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 : 352134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352134 -334.03604 -334.03604 -83.983648 189.42639 -27.410948 -413.96639 -334.03604 0 352200 -334.03712 -334.03712 -9.2907332 7.5683235 -13.714972 -21.725552 -334.03712 0 352300 -334.03716 -334.03716 -2.2703996 -3.3425698 -2.6938323 -0.77479671 -334.03716 0 352400 -334.03716 -334.03716 -0.16740343 -0.20517357 0.93294083 -1.2299776 -334.03716 0 352500 -334.03716 -334.03716 0.048239644 0.079803945 0.076298631 -0.011383645 -334.03716 0 352600 -334.03716 -334.03716 -0.0067538814 0.048723956 0.0062880946 -0.075273694 -334.03716 0 352687 -334.03716 -334.03716 -0.0027057072 -0.0028083837 -0.0032017155 -0.0021070224 -334.03716 0 Loop time of 16.4435 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 = -334.036043443 -334.037163298 -334.037163298 Force two-norm initial, final = 0.562091 7.62228e-06 Force max component initial, final = 0.495033 3.82839e-06 Final line search alpha, max atom move = 1 3.82839e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.627 | 14.627 | 14.627 | 0.0 | 88.95 Neigh | 0.83114 | 0.83114 | 0.83114 | 0.0 | 5.05 Comm | 0.3958 | 0.3958 | 0.3958 | 0.0 | 2.41 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.021564 | 0.021564 | 0.021564 | 0.0 | 0.13 Other | | 0.5677 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45960 ave 45960 max 45960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45960 Ave neighs/atom = 396.207 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 : 352687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352687 -334.11156 -334.11156 -106.16241 239.96476 -31.945568 -526.50643 -334.11156 0 352700 -334.11299 -334.11299 -13.16577 7.4376751 -59.405162 12.470176 -334.11299 0 352800 -334.11338 -334.11338 1.410184 1.2452718 2.0924777 0.89280246 -334.11338 0 352900 -334.11338 -334.11338 1.6150771 -0.036995142 1.566423 3.3158035 -334.11338 0 353000 -334.11338 -334.11338 -0.099307447 -0.10380049 -0.13333662 -0.060785224 -334.11338 0 353100 -334.11338 -334.11338 0.071708185 0.063725576 -0.054507181 0.20590616 -334.11338 0 353198 -334.11338 -334.11338 0.0068954243 0.010188681 0.01505753 -0.0045599375 -334.11338 0 Loop time of 14.8253 on 1 procs for 511 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 = -334.11155848 -334.113382444 -334.113382444 Force two-norm initial, final = 0.713961 2.24741e-05 Force max component initial, final = 0.629518 1.80015e-05 Final line search alpha, max atom move = 1 1.80015e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.529 | 13.529 | 13.529 | 0.0 | 91.26 Neigh | 0.43921 | 0.43921 | 0.43921 | 0.0 | 2.96 Comm | 0.18466 | 0.18466 | 0.18466 | 0.0 | 1.25 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.01 Other | | 0.6711 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46008 ave 46008 max 46008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46008 Ave neighs/atom = 396.621 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 : 353198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353198 -334.20141 -334.20141 -116.80488 276.99565 -29.906738 -597.50356 -334.20141 0 353200 -334.20166 -334.20166 -119.03755 -183.59467 -126.77142 -46.746564 -334.20166 0 353300 -334.20389 -334.20389 -9.5886647 -0.92172144 -20.968194 -6.8760791 -334.20389 0 353400 -334.20391 -334.20391 -1.0335041 2.682122 -3.8842788 -1.8983555 -334.20391 0 353500 -334.20391 -334.20391 -0.14453634 0.25562202 0.30005736 -0.9892884 -334.20391 0 353600 -334.20392 -334.20392 0.056150741 0.20897618 0.011753726 -0.052277686 -334.20392 0 353700 -334.20392 -334.20392 -0.5938698 -0.41775661 -0.85155083 -0.51230194 -334.20392 0 353800 -334.20392 -334.20392 -0.0060603648 -0.14719405 -0.033240245 0.1622532 -334.20392 0 353900 -334.20392 -334.20392 -0.00042351642 -0.00086641277 0.0009416095 -0.001345746 -334.20392 0 354000 -334.20392 -334.20392 1.3112616e-06 4.4305517e-06 -2.3410875e-06 1.8443207e-06 -334.20392 0 354100 -334.20392 -334.20392 2.2422201e-08 -8.233275e-09 4.1598656e-08 3.3901221e-08 -334.20392 0 354178 -334.20392 -334.20392 7.819615e-09 8.0993709e-09 1.7256828e-08 -1.8973534e-09 -334.20392 0 Loop time of 28.21 on 1 procs for 980 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.201408528 -334.203915304 -334.203915304 Force two-norm initial, final = 0.813464 2.52174e-11 Force max component initial, final = 0.714265 2.06266e-11 Final line search alpha, max atom move = 1 2.06266e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.718 | 25.718 | 25.718 | 0.0 | 91.17 Neigh | 0.75012 | 0.75012 | 0.75012 | 0.0 | 2.66 Comm | 0.47701 | 0.47701 | 0.47701 | 0.0 | 1.69 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.0020504 | 0.0020504 | 0.0020504 | 0.0 | 0.01 Other | | 1.262 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45996 ave 45996 max 45996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45996 Ave neighs/atom = 396.517 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 : 354178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354178 -334.30177 -334.30177 -123.58682 310.72759 -31.499586 -649.98846 -334.30177 0 354200 -334.30446 -334.30446 -5.6562996 -37.701408 18.056364 2.6761452 -334.30446 0 354300 -334.30481 -334.30481 -1.2691395 3.4917004 -2.7840722 -4.5150466 -334.30481 0 354400 -334.30483 -334.30483 0.24732383 0.2366415 0.19615186 0.30917813 -334.30483 0 354500 -334.30483 -334.30483 0.18461403 0.34250834 0.32399884 -0.1126651 -334.30483 0 354600 -334.30483 -334.30483 0.0059755189 -0.0083784658 0.18351659 -0.15721157 -334.30483 0 354694 -334.30483 -334.30483 0.02212126 0.014154238 0.039883779 0.012325764 -334.30483 0 Loop time of 15.1912 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.301768679 -334.304826813 -334.304826813 Force two-norm initial, final = 0.890276 6.4622e-05 Force max component initial, final = 0.776843 4.76619e-05 Final line search alpha, max atom move = 1 4.76619e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.45 | 13.45 | 13.45 | 0.0 | 88.54 Neigh | 0.75349 | 0.75349 | 0.75349 | 0.0 | 4.96 Comm | 0.32134 | 0.32134 | 0.32134 | 0.0 | 2.12 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.01 Other | | 0.6646 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46040 ave 46040 max 46040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46040 Ave neighs/atom = 396.897 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 : 354694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354694 -334.40802 -334.40802 -119.28524 318.60599 -18.687296 -657.77442 -334.40802 0 354700 -334.41023 -334.41023 -81.213928 -142.00348 -64.631005 -37.007299 -334.41023 0 354800 -334.4114 -334.4114 -1.427904 -0.50887446 -2.2174699 -1.5573676 -334.4114 0 354900 -334.41143 -334.41143 -0.54778372 -0.48804473 -1.9285043 0.77319782 -334.41143 0 355000 -334.41143 -334.41143 0.10183014 -0.93879665 1.5042981 -0.26001102 -334.41143 0 355100 -334.41143 -334.41143 -0.054835109 -0.053636462 -0.082021017 -0.028847848 -334.41143 0 355200 -334.41143 -334.41143 -0.070623775 -0.060247885 -0.078028408 -0.073595032 -334.41143 0 355300 -334.41143 -334.41143 0.0062522246 0.096864589 -0.016455151 -0.061652764 -334.41143 0 355366 -334.41143 -334.41143 0.0054762941 -0.00097135322 0.017360621 3.9614153e-05 -334.41143 0 Loop time of 19.6263 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 = -334.408022183 -334.411434342 -334.411434342 Force two-norm initial, final = 0.904186 3.57045e-05 Force max component initial, final = 0.785972 2.07415e-05 Final line search alpha, max atom move = 1 2.07415e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.62 | 17.62 | 17.62 | 0.0 | 89.78 Neigh | 0.6189 | 0.6189 | 0.6189 | 0.0 | 3.15 Comm | 0.34943 | 0.34943 | 0.34943 | 0.0 | 1.78 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0014493 | 0.0014493 | 0.0014493 | 0.0 | 0.01 Other | | 1.036 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46069 ave 46069 max 46069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46069 Ave neighs/atom = 397.147 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 : 355366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355366 -334.51445 -334.51445 -121.6714 304.68746 -11.57564 -658.12601 -334.51445 0 355400 -334.51752 -334.51752 -60.016859 -36.092364 -70.810633 -73.147581 -334.51752 0 355500 -334.51786 -334.51786 -2.1153309 -3.23868 -10.61337 7.5060571 -334.51786 0 355600 -334.51787 -334.51787 -0.83792186 -3.5659669 -0.56878669 1.620988 -334.51787 0 355700 -334.51787 -334.51787 -0.3910606 -0.86698433 0.15740626 -0.46360373 -334.51787 0 355800 -334.51787 -334.51787 -0.0055626292 -0.01417367 -0.021949707 0.019435489 -334.51787 0 355900 -334.51787 -334.51787 -0.005162787 -0.0044336338 -0.0041736058 -0.0068811215 -334.51787 0 356000 -334.51787 -334.51787 -0.00017306011 -0.00026668828 -0.00051030332 0.00025781128 -334.51787 0 356100 -334.51787 -334.51787 1.0139133e-06 9.7453447e-07 8.7857711e-07 1.1886282e-06 -334.51787 0 356200 -334.51787 -334.51787 -6.1930347e-09 9.0703914e-10 -4.490025e-09 -1.4996118e-08 -334.51787 0 356300 -334.51787 -334.51787 5.0721396e-09 4.9983277e-09 7.9798057e-09 2.2382854e-09 -334.51787 0 356390 -334.51787 -334.51787 -1.2737816e-09 -2.0211635e-09 -4.3674074e-09 2.5672261e-09 -334.51787 0 Loop time of 29.5017 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.514448762 -334.517867971 -334.517867971 Force two-norm initial, final = 0.897159 6.70204e-12 Force max component initial, final = 0.786212 5.21678e-12 Final line search alpha, max atom move = 1 5.21678e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.313 | 26.313 | 26.313 | 0.0 | 89.19 Neigh | 1.0436 | 1.0436 | 1.0436 | 0.0 | 3.54 Comm | 0.62787 | 0.62787 | 0.62787 | 0.0 | 2.13 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.042916 | 0.042916 | 0.042916 | 0.0 | 0.15 Other | | 1.474 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46085 ave 46085 max 46085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46085 Ave neighs/atom = 397.284 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 : 356390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356390 -334.61404 -334.61404 -122.38926 257.0206 2.6490552 -626.83743 -334.61404 0 356400 -334.61615 -334.61615 39.24651 -41.594261 -157.79187 317.12566 -334.61615 0 356500 -334.61703 -334.61703 -1.900708 -26.54061 24.564371 -3.7258856 -334.61703 0 356600 -334.61706 -334.61706 -0.11906231 0.57409898 0.16163894 -1.0929248 -334.61706 0 356700 -334.61706 -334.61706 -0.85040267 -1.0523845 -1.0460815 -0.45274206 -334.61706 0 356800 -334.61706 -334.61706 0.020753824 0.036831884 -0.067298618 0.092728207 -334.61706 0 356900 -334.61706 -334.61706 0.003346079 0.010172375 -0.020887588 0.02075345 -334.61706 0 357000 -334.61706 -334.61706 -0.0063014301 -0.049331501 0.017768321 0.01265889 -334.61706 0 357100 -334.61706 -334.61706 7.2265241e-05 0.00076085198 8.5210652e-05 -0.00062926691 -334.61706 0 357200 -334.61706 -334.61706 4.175541e-05 -9.5900221e-06 9.2531276e-05 4.2324976e-05 -334.61706 0 357297 -334.61706 -334.61706 -1.1337476e-07 -1.3464832e-07 5.2984635e-08 -2.5846059e-07 -334.61706 0 Loop time of 26.528 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.61404328 -334.617061313 -334.617061313 Force two-norm initial, final = 0.837781 5.08876e-10 Force max component initial, final = 0.748675 3.08758e-10 Final line search alpha, max atom move = 1 3.08758e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.199 | 24.199 | 24.199 | 0.0 | 91.22 Neigh | 0.96324 | 0.96324 | 0.96324 | 0.0 | 3.63 Comm | 0.51804 | 0.51804 | 0.51804 | 0.0 | 1.95 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.001986 | 0.001986 | 0.001986 | 0.0 | 0.01 Other | | 0.8454 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46095 ave 46095 max 46095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46095 Ave neighs/atom = 397.371 Neighbor list builds = 111 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 : 357297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357297 -334.6996 -334.6996 -94.486305 203.23262 27.159582 -513.85111 -334.6996 0 357300 -334.70023 -334.70023 -46.949132 -505.00919 446.24582 -82.084024 -334.70023 0 357400 -334.70171 -334.70171 -0.99340085 -6.5628123 0.72270119 2.8599086 -334.70171 0 357500 -334.70173 -334.70173 0.22408268 -0.75103831 -0.014403696 1.43769 -334.70173 0 357600 -334.70173 -334.70173 0.46868766 1.3562653 -0.31998086 0.36977858 -334.70173 0 357700 -334.70173 -334.70173 -0.049032782 -0.033205406 -0.044024515 -0.069868424 -334.70173 0 357800 -334.70173 -334.70173 -0.032699078 -0.12575409 0.056150397 -0.02849354 -334.70173 0 357900 -334.70173 -334.70173 -0.00019774463 -0.00038644969 -0.00056214352 0.00035535932 -334.70173 0 357911 -334.70173 -334.70173 0.0016905612 0.00012040985 0.0049004314 5.0842476e-05 -334.70173 0 Loop time of 17.9482 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 = -334.699597733 -334.701730645 -334.701730645 Force two-norm initial, final = 0.685987 5.94288e-06 Force max component initial, final = 0.613601 5.8511e-06 Final line search alpha, max atom move = 1 5.8511e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.296 | 16.296 | 16.296 | 0.0 | 90.79 Neigh | 0.49487 | 0.49487 | 0.49487 | 0.0 | 2.76 Comm | 0.38201 | 0.38201 | 0.38201 | 0.0 | 2.13 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0013406 | 0.0013406 | 0.0013406 | 0.0 | 0.01 Other | | 0.7738 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46143 ave 46143 max 46143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46143 Ave neighs/atom = 397.784 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 : 357911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357911 -334.76363 -334.76363 -78.722027 109.93456 47.528796 -393.62943 -334.76363 0 358000 -334.76482 -334.76482 -12.89914 -18.56224 -32.871883 12.736703 -334.76482 0 358100 -334.76485 -334.76485 -1.0361876 0.62864537 -3.5409201 -0.19628814 -334.76485 0 358200 -334.76485 -334.76485 -0.6999263 -2.0531938 -2.2714323 2.2248472 -334.76485 0 358300 -334.76486 -334.76486 0.074439272 0.036071754 0.069839663 0.1174064 -334.76486 0 358400 -334.76486 -334.76486 -0.0057226993 -0.027185851 -0.020381898 0.030399651 -334.76486 0 358500 -334.76486 -334.76486 0.035872868 0.014091496 0.047265888 0.04626122 -334.76486 0 358600 -334.76486 -334.76486 0.00026319047 0.0077544421 -0.0015780439 -0.0053868268 -334.76486 0 358621 -334.76486 -334.76486 0.0038675771 0.0028478892 0.0024649584 0.0062898836 -334.76486 0 Loop time of 20.9078 on 1 procs for 710 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.763631837 -334.764855244 -334.764855244 Force two-norm initial, final = 0.51054 1.11446e-05 Force max component initial, final = 0.469974 7.51083e-06 Final line search alpha, max atom move = 1 7.51083e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.99 | 18.99 | 18.99 | 0.0 | 90.83 Neigh | 0.93703 | 0.93703 | 0.93703 | 0.0 | 4.48 Comm | 0.14576 | 0.14576 | 0.14576 | 0.0 | 0.70 Output | 0.020721 | 0.020721 | 0.020721 | 0.0 | 0.10 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.01 Other | | 0.8129 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46110 ave 46110 max 46110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46110 Ave neighs/atom = 397.5 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 : 358621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358621 -334.80077 -334.80077 -39.60446 26.399614 71.214889 -216.42788 -334.80077 0 358700 -334.80117 -334.80117 -4.8838376 -12.550843 10.271367 -12.372037 -334.80117 0 358800 -334.80118 -334.80118 0.072884527 0.13764736 0.0028241581 0.078182062 -334.80118 0 358900 -334.80118 -334.80118 0.032653923 0.019211676 -0.036525042 0.11527514 -334.80118 0 359000 -334.80118 -334.80118 0.00016743456 7.0009038e-05 0.00022823026 0.00020406436 -334.80118 0 359100 -334.80118 -334.80118 6.6949803e-07 -5.1978845e-06 9.3305046e-07 6.2733281e-06 -334.80118 0 359200 -334.80118 -334.80118 -5.4909285e-10 3.528349e-08 -4.8807757e-09 -3.2049993e-08 -334.80118 0 359281 -334.80118 -334.80118 -3.1745277e-09 -6.2200304e-09 -1.1760686e-09 -2.1274841e-09 -334.80118 0 Loop time of 18.8578 on 1 procs for 660 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.800772666 -334.801176651 -334.801176651 Force two-norm initial, final = 0.285611 9.46184e-12 Force max component initial, final = 0.258374 7.42483e-12 Final line search alpha, max atom move = 1 7.42483e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.157 | 17.157 | 17.157 | 0.0 | 90.98 Neigh | 0.33136 | 0.33136 | 0.33136 | 0.0 | 1.76 Comm | 0.33241 | 0.33241 | 0.33241 | 0.0 | 1.76 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0014472 | 0.0014472 | 0.0014472 | 0.0 | 0.01 Other | | 1.036 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46094 ave 46094 max 46094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46094 Ave neighs/atom = 397.362 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 : 359281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359281 -334.80829 -334.80829 -2.6406016 -73.626396 106.32451 -40.61992 -334.80829 0 359300 -334.80833 -334.80833 -4.0713615 0.93539673 -5.0838171 -8.0656641 -334.80833 0 359400 -334.80833 -334.80833 1.0383153 1.173317 2.0778017 -0.13617265 -334.80833 0 359500 -334.80833 -334.80833 0.23658355 -0.081274154 0.59387224 0.19715255 -334.80833 0 359600 -334.80833 -334.80833 0.39288085 0.34366852 0.88426584 -0.049291817 -334.80833 0 359700 -334.80833 -334.80833 -0.011173285 0.023312911 -0.023291976 -0.033540791 -334.80833 0 359800 -334.80833 -334.80833 0.00052436141 0.00293703 0.0039238301 -0.0052877759 -334.80833 0 359801 -334.80833 -334.80833 0.00050747855 -0.00054203907 -0.00081963407 0.0028841088 -334.80833 0 Loop time of 14.6554 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.808287613 -334.808329798 -334.808329798 Force two-norm initial, final = 0.163491 6.5025e-06 Force max component initial, final = 0.126924 3.44296e-06 Final line search alpha, max atom move = 1 3.44296e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.478 | 13.478 | 13.478 | 0.0 | 91.97 Neigh | 0.13165 | 0.13165 | 0.13165 | 0.0 | 0.90 Comm | 0.27802 | 0.27802 | 0.27802 | 0.0 | 1.90 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.01 Other | | 0.766 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46094 ave 46094 max 46094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46094 Ave neighs/atom = 397.362 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 : 359801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359801 -334.78697 -334.78697 32.199076 -184.90881 133.99985 147.50619 -334.78697 0 359900 -334.78718 -334.78718 -0.0043024137 -1.4170398 2.1025375 -0.6984049 -334.78718 0 360000 -334.78718 -334.78718 0.089440814 -2.1716989 0.16509272 2.2749287 -334.78718 0 360100 -334.78718 -334.78718 -0.70879912 -0.85904354 -1.1463939 -0.12095994 -334.78718 0 360200 -334.78718 -334.78718 -0.078169125 -0.11999517 -0.22009712 0.10558492 -334.78718 0 360300 -334.78718 -334.78718 -0.0026801724 -0.00074930043 -0.0031647332 -0.0041264835 -334.78718 0 360400 -334.78718 -334.78718 -4.1803037e-06 -2.0379145e-05 6.44916e-05 -5.6653366e-05 -334.78718 0 360500 -334.78718 -334.78718 3.1267219e-06 4.2489516e-06 1.3469641e-06 3.78425e-06 -334.78718 0 360600 -334.78718 -334.78718 -5.4792978e-08 -2.0424073e-07 -2.3052336e-08 6.2914129e-08 -334.78718 0 360606 -334.78718 -334.78718 5.0185553e-09 -3.8093795e-09 -1.402683e-09 2.0267728e-08 -334.78718 0 Loop time of 22.9219 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 = -334.786967317 -334.78718092 -334.78718092 Force two-norm initial, final = 0.328646 4.70365e-11 Force max component initial, final = 0.220733 2.41931e-11 Final line search alpha, max atom move = 1 2.41931e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.188 | 21.188 | 21.188 | 0.0 | 92.44 Neigh | 0.26595 | 0.26595 | 0.26595 | 0.0 | 1.16 Comm | 0.35976 | 0.35976 | 0.35976 | 0.0 | 1.57 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.01 Other | | 1.106 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 360606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360606 -334.74098 -334.74098 59.380864 -264.71991 148.34933 294.51317 -334.74098 0 360700 -334.7417 -334.7417 -13.645053 -17.609722 -4.8453883 -18.480047 -334.7417 0 360800 -334.7417 -334.7417 -0.37315989 -1.9809053 0.72877378 0.13265188 -334.7417 0 360900 -334.74171 -334.74171 -0.055361323 -0.029076806 -0.011752289 -0.12525487 -334.74171 0 361000 -334.74171 -334.74171 0.023497996 0.026483192 0.016876881 0.027133915 -334.74171 0 361100 -334.74171 -334.74171 -0.00034757065 0.00099679341 0.0001810118 -0.0022205172 -334.74171 0 361200 -334.74171 -334.74171 -4.3739563e-07 7.6554717e-07 5.7029541e-06 -7.7806881e-06 -334.74171 0 361300 -334.74171 -334.74171 2.7728719e-07 5.5352548e-08 4.458272e-07 3.3068181e-07 -334.74171 0 361397 -334.74171 -334.74171 4.2084961e-08 2.5358037e-08 4.5281108e-08 5.5615738e-08 -334.74171 0 Loop time of 22.7125 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.740976733 -334.741705194 -334.741705194 Force two-norm initial, final = 0.515676 9.57812e-11 Force max component initial, final = 0.351589 6.63872e-11 Final line search alpha, max atom move = 1 6.63872e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.87 | 20.87 | 20.87 | 0.0 | 91.89 Neigh | 0.29199 | 0.29199 | 0.29199 | 0.0 | 1.29 Comm | 0.36001 | 0.36001 | 0.36001 | 0.0 | 1.59 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0017526 | 0.0017526 | 0.0017526 | 0.0 | 0.01 Other | | 1.189 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46109 ave 46109 max 46109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46109 Ave neighs/atom = 397.491 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 : 361397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361397 -334.67667 -334.67667 89.920633 -316.40601 152.41959 433.74832 -334.67667 0 361400 -334.67692 -334.67692 -60.278282 0.027740824 -324.87646 144.01388 -334.67692 0 361500 -334.67805 -334.67805 -15.076867 -9.7935988 -20.097655 -15.339347 -334.67805 0 361600 -334.67806 -334.67806 -0.093408057 -0.14529281 -0.037033217 -0.09789814 -334.67806 0 361700 -334.67806 -334.67806 -0.069297398 -0.20611022 0.0048285185 -0.0066104956 -334.67806 0 361800 -334.67806 -334.67806 0.016155632 -0.033587548 0.033802546 0.048251899 -334.67806 0 361900 -334.67806 -334.67806 -4.2057967e-06 -0.00059814992 0.00061897547 -3.3442946e-05 -334.67806 0 361918 -334.67806 -334.67806 -6.8741395e-06 -4.9482813e-05 2.6884948e-05 1.9754467e-06 -334.67806 0 Loop time of 15.1217 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.676669319 -334.678061272 -334.678061272 Force two-norm initial, final = 0.682354 3.80983e-07 Force max component initial, final = 0.517851 9.35166e-08 Final line search alpha, max atom move = 1 9.35166e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.459 | 13.459 | 13.459 | 0.0 | 89.00 Neigh | 0.67572 | 0.67572 | 0.67572 | 0.0 | 4.47 Comm | 0.27075 | 0.27075 | 0.27075 | 0.0 | 1.79 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.01 Other | | 0.7149 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46044 ave 46044 max 46044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46044 Ave neighs/atom = 396.931 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 : 361918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361918 -334.62372 -334.62372 68.275562 -7.2235747 -132.76204 344.8123 -334.62372 0 362000 -334.62458 -334.62458 -3.4347658 -3.8514346 -6.8508867 0.398024 -334.62458 0 362100 -334.62459 -334.62459 0.0095452175 0.15459751 0.049795181 -0.17575704 -334.62459 0 362200 -334.62459 -334.62459 -0.34035924 -0.3497358 0.046604657 -0.71794659 -334.62459 0 362300 -334.62459 -334.62459 -0.10521584 -0.37786169 0.10783989 -0.045625715 -334.62459 0 362400 -334.62459 -334.62459 -0.011769847 0.0057999026 0.020661124 -0.061770569 -334.62459 0 362500 -334.62459 -334.62459 -0.0024282076 -0.00248205 -0.0020273669 -0.0027752059 -334.62459 0 362600 -334.62459 -334.62459 -0.0042627495 -0.004110371 -0.0051377047 -0.0035401728 -334.62459 0 362608 -334.62459 -334.62459 -0.0037757509 -0.0087807911 -0.00077787545 -0.0017685861 -334.62459 0 Loop time of 19.8939 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 = -334.623717877 -334.624593295 -334.624593295 Force two-norm initial, final = 0.457497 1.09894e-05 Force max component initial, final = 0.411723 1.04858e-05 Final line search alpha, max atom move = 1 1.04858e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.173 | 18.173 | 18.173 | 0.0 | 91.35 Neigh | 0.44069 | 0.44069 | 0.44069 | 0.0 | 2.22 Comm | 0.33744 | 0.33744 | 0.33744 | 0.0 | 1.70 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0014851 | 0.0014851 | 0.0014851 | 0.0 | 0.01 Other | | 0.9407 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46040 ave 46040 max 46040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46040 Ave neighs/atom = 396.897 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 : 362608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362608 -334.53976 -334.53976 108.57117 -341.91338 120.80853 546.81837 -334.53976 0 362700 -334.54194 -334.54194 -7.1762369 4.5115522 -9.0829206 -16.957342 -334.54194 0 362800 -334.54196 -334.54196 -1.6292505 -1.4548823 0.20540807 -3.6382773 -334.54196 0 362900 -334.54197 -334.54197 -2.3312706 -3.0374171 -2.1449509 -1.8114438 -334.54197 0 363000 -334.54197 -334.54197 0.88656204 -0.35151232 0.63983474 2.3713637 -334.54197 0 363100 -334.54197 -334.54197 0.063163498 0.53855606 -0.38638373 0.037318165 -334.54197 0 363152 -334.54197 -334.54197 -0.015530464 0.046568082 -0.058795901 -0.034363574 -334.54197 0 Loop time of 16.092 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 = -334.53976236 -334.54196912 -334.54196912 Force two-norm initial, final = 0.806521 0.000109331 Force max component initial, final = 0.652994 7.02127e-05 Final line search alpha, max atom move = 1 7.02127e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.444 | 14.444 | 14.444 | 0.0 | 89.76 Neigh | 0.64279 | 0.64279 | 0.64279 | 0.0 | 3.99 Comm | 0.26315 | 0.26315 | 0.26315 | 0.0 | 1.64 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.021507 | 0.021507 | 0.021507 | 0.0 | 0.13 Other | | 0.7203 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46026 ave 46026 max 46026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46026 Ave neighs/atom = 396.776 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 : 363152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363152 -334.45493 -334.45493 113.99976 -339.70407 115.49451 566.20885 -334.45493 0 363200 -334.45714 -334.45714 -56.102501 -92.195826 -46.307469 -29.804209 -334.45714 0 363300 -334.45722 -334.45722 2.4540531 -1.3049736 1.3403839 7.326749 -334.45722 0 363400 -334.45723 -334.45723 -0.2509497 0.2975143 -0.32569621 -0.7246672 -334.45723 0 363500 -334.45723 -334.45723 -0.13494116 0.02795321 -0.076810812 -0.35596587 -334.45723 0 363600 -334.45723 -334.45723 0.0070225218 -0.037253469 -0.16328212 0.22160316 -334.45723 0 363611 -334.45723 -334.45723 0.050714411 0.064763238 0.087508468 -0.00012847118 -334.45723 0 Loop time of 13.4064 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.454926261 -334.457225756 -334.457225756 Force two-norm initial, final = 0.824356 0.000144157 Force max component initial, final = 0.676258 0.00010452 Final line search alpha, max atom move = 1 0.00010452 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.211 | 12.211 | 12.211 | 0.0 | 91.08 Neigh | 0.43632 | 0.43632 | 0.43632 | 0.0 | 3.25 Comm | 0.21718 | 0.21718 | 0.21718 | 0.0 | 1.62 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.021318 | 0.021318 | 0.021318 | 0.0 | 0.16 Other | | 0.5209 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45990 ave 45990 max 45990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45990 Ave neighs/atom = 396.466 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 : 363611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363611 -334.37446 -334.37446 106.0907 -330.04862 105.22523 543.0955 -334.37446 0 363700 -334.37652 -334.37652 -2.1892796 -3.8954435 1.4090836 -4.081479 -334.37652 0 363800 -334.37653 -334.37653 -2.2355244 -2.8940579 -2.6502373 -1.162278 -334.37653 0 363900 -334.37653 -334.37653 -0.059565695 0.10874663 -0.15451259 -0.13293113 -334.37653 0 364000 -334.37653 -334.37653 -0.0012447798 0.076888669 -0.10231702 0.021694014 -334.37653 0 364037 -334.37653 -334.37653 0.068845889 0.071054488 0.069582396 0.065900781 -334.37653 0 Loop time of 12.6025 on 1 procs for 426 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.374464541 -334.376533279 -334.376533279 Force two-norm initial, final = 0.791903 0.000143088 Force max component initial, final = 0.648764 8.49165e-05 Final line search alpha, max atom move = 1 8.49165e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.124 | 11.124 | 11.124 | 0.0 | 88.27 Neigh | 0.65895 | 0.65895 | 0.65895 | 0.0 | 5.23 Comm | 0.1992 | 0.1992 | 0.1992 | 0.0 | 1.58 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.01 Other | | 0.619 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45976 ave 45976 max 45976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45976 Ave neighs/atom = 396.345 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 : 364037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364037 -334.30321 -334.30321 94.916771 -286.95604 87.550621 484.15573 -334.30321 0 364100 -334.30479 -334.30479 13.505406 -13.128637 0.61511768 53.029736 -334.30479 0 364200 -334.30483 -334.30483 -0.36379207 2.3107913 -3.2612586 -0.14090891 -334.30483 0 364300 -334.30483 -334.30483 -1.0424779 -1.2214335 0.30272819 -2.2087284 -334.30483 0 364400 -334.30483 -334.30483 0.095750124 -0.51761065 0.43625206 0.36860896 -334.30483 0 364500 -334.30483 -334.30483 -0.013201859 -0.01773819 -0.015323369 -0.0065440187 -334.30483 0 364600 -334.30483 -334.30483 -9.7819323e-05 -6.6662626e-05 -0.0001173956 -0.00010939975 -334.30483 0 364622 -334.30483 -334.30483 -5.0601429e-07 1.5318045e-06 -3.2304654e-06 1.8061801e-07 -334.30483 0 Loop time of 16.8732 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 = -334.303212626 -334.304830524 -334.304830524 Force two-norm initial, final = 0.700475 1.05804e-08 Force max component initial, final = 0.578452 3.85981e-09 Final line search alpha, max atom move = 1 3.85981e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.407 | 15.407 | 15.407 | 0.0 | 91.31 Neigh | 0.52044 | 0.52044 | 0.52044 | 0.0 | 3.08 Comm | 0.2065 | 0.2065 | 0.2065 | 0.0 | 1.22 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.01 Other | | 0.7377 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45932 ave 45932 max 45932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45932 Ave neighs/atom = 395.966 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 : 364622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364622 -334.24473 -334.24473 80.479844 -247.71393 77.569214 411.58424 -334.24473 0 364700 -334.24583 -334.24583 5.4509705 1.615213 4.969761 9.7679375 -334.24583 0 364800 -334.24585 -334.24585 -0.63573871 0.15553015 -0.64872732 -1.414019 -334.24585 0 364900 -334.24585 -334.24585 -0.65281197 -0.47939675 -0.44678013 -1.032259 -334.24585 0 365000 -334.24585 -334.24585 -0.27517765 -0.23411333 -0.34289631 -0.2485233 -334.24585 0 365029 -334.24585 -334.24585 0.0026527476 -0.016440253 0.027181255 -0.0027827593 -334.24585 0 Loop time of 11.8917 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.244728612 -334.245850611 -334.245850611 Force two-norm initial, final = 0.597225 4.32953e-05 Force max component initial, final = 0.49182 3.24816e-05 Final line search alpha, max atom move = 1 3.24816e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.776 | 10.776 | 10.776 | 0.0 | 90.62 Neigh | 0.38365 | 0.38365 | 0.38365 | 0.0 | 3.23 Comm | 0.20521 | 0.20521 | 0.20521 | 0.0 | 1.73 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.01 Other | | 0.526 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45912 ave 45912 max 45912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45912 Ave neighs/atom = 395.793 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 : 365029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365029 -334.20175 -334.20175 48.474441 -186.92138 47.75267 284.59203 -334.20175 0 365100 -334.20233 -334.20233 6.2914771 -7.8199336 26.930871 -0.23650587 -334.20233 0 365200 -334.20234 -334.20234 -0.39055487 -0.42437975 -1.4867252 0.7394404 -334.20234 0 365300 -334.20234 -334.20234 -0.42365398 -0.17709968 0.20819706 -1.3020593 -334.20234 0 365400 -334.20234 -334.20234 0.17641631 -0.7829762 0.48104709 0.83117805 -334.20234 0 365500 -334.20234 -334.20234 0.0014552829 0.0012446509 0.0018774436 0.0012437541 -334.20234 0 365580 -334.20234 -334.20234 0.0016392644 -0.0010586498 0.0021832463 0.0037931967 -334.20234 0 Loop time of 16.0232 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 = -334.201745584 -334.202339882 -334.202339882 Force two-norm initial, final = 0.42281 5.47443e-06 Force max component initial, final = 0.340118 4.53297e-06 Final line search alpha, max atom move = 1 4.53297e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.347 | 14.347 | 14.347 | 0.0 | 89.54 Neigh | 0.66098 | 0.66098 | 0.66098 | 0.0 | 4.13 Comm | 0.22484 | 0.22484 | 0.22484 | 0.0 | 1.40 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.021588 | 0.021588 | 0.021588 | 0.0 | 0.13 Other | | 0.7683 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45912 ave 45912 max 45912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45912 Ave neighs/atom = 395.793 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365580 -334.17597 -334.17597 24.145336 -120.24049 22.167942 170.50856 -334.17597 0 365600 -334.17616 -334.17616 -2.0420126 -13.84601 -2.2493802 9.9693528 -334.17616 0 365700 -334.17618 -334.17618 3.7253522 2.7529836 3.2379417 5.1851314 -334.17618 0 365800 -334.17619 -334.17619 1.3840068 1.5469742 1.0213458 1.5837003 -334.17619 0 365900 -334.17619 -334.17619 0.019711128 0.038329458 0.045051593 -0.024247666 -334.17619 0 365930 -334.17619 -334.17619 -0.0063765177 -0.015738195 -0.029249274 0.025857917 -334.17619 0 Loop time of 10.0266 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 = -334.175974585 -334.176185496 -334.176185496 Force two-norm initial, final = 0.257847 5.5014e-05 Force max component initial, final = 0.203796 3.49598e-05 Final line search alpha, max atom move = 1 3.49598e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3153 | 9.3153 | 9.3153 | 0.0 | 92.91 Neigh | 0.19186 | 0.19186 | 0.19186 | 0.0 | 1.91 Comm | 0.18924 | 0.18924 | 0.18924 | 0.0 | 1.89 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.01 Other | | 0.3292 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45732 ave 45732 max 45732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45732 Ave neighs/atom = 394.241 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 : 365930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365930 -334.16846 -334.16846 1.776993 -38.922869 -0.013356558 44.267205 -334.16846 0 366000 -334.16848 -334.16848 0.93855573 0.58557608 -0.01699126 2.2470824 -334.16848 0 366100 -334.16848 -334.16848 0.31949454 0.97715382 0.47714009 -0.49581029 -334.16848 0 366200 -334.16848 -334.16848 0.0089021922 0.15748736 0.079385118 -0.2101659 -334.16848 0 366300 -334.16848 -334.16848 -0.023400316 0.064738378 -0.25790858 0.12296926 -334.16848 0 366386 -334.16848 -334.16848 -0.03748313 -0.037099918 -0.029491687 -0.045857786 -334.16848 0 Loop time of 12.7174 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 = -334.16845524 -334.168479587 -334.168479587 Force two-norm initial, final = 0.0734133 8.13335e-05 Force max component initial, final = 0.0529117 5.48118e-05 Final line search alpha, max atom move = 1 5.48118e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.774 | 11.774 | 11.774 | 0.0 | 92.58 Neigh | 0.046537 | 0.046537 | 0.046537 | 0.0 | 0.37 Comm | 0.1788 | 0.1788 | 0.1788 | 0.0 | 1.41 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.01 Other | | 0.7169 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45772 ave 45772 max 45772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45772 Ave neighs/atom = 394.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366386 -334.17933 -334.17933 -25.558963 27.549977 -17.86373 -86.363136 -334.17933 0 366400 -334.17937 -334.17937 3.1447255 -1.5437646 6.976921 4.0010201 -334.17937 0 366500 -334.17938 -334.17938 0.0073361932 -0.038366408 0.024776885 0.035598102 -334.17938 0 366600 -334.17938 -334.17938 -0.032094504 -0.02195045 -0.046446098 -0.027886963 -334.17938 0 366700 -334.17938 -334.17938 -0.027773397 0.018280979 -0.095558501 -0.0060426691 -334.17938 0 366800 -334.17938 -334.17938 0.0023619954 -0.021153813 0.032256392 -0.0040165929 -334.17938 0 366842 -334.17938 -334.17938 0.0037213074 0.0043886347 0.0041963509 0.0025789365 -334.17938 0 Loop time of 12.9432 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.17932771 -334.179377607 -334.179377607 Force two-norm initial, final = 0.114015 7.90078e-06 Force max component initial, final = 0.103229 5.24536e-06 Final line search alpha, max atom move = 1 5.24536e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.973 | 11.973 | 11.973 | 0.0 | 92.50 Neigh | 0.18269 | 0.18269 | 0.18269 | 0.0 | 1.41 Comm | 0.22093 | 0.22093 | 0.22093 | 0.0 | 1.71 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.01 Other | | 0.5658 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45872 ave 45872 max 45872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45872 Ave neighs/atom = 395.448 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 : 366842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366842 -334.20821 -334.20821 -52.057413 107.91618 -44.121772 -219.96665 -334.20821 0 366900 -334.2085 -334.2085 1.0254266 2.2080407 0.59439202 0.27384715 -334.2085 0 367000 -334.20851 -334.20851 -0.55042755 4.1683087 -0.59457492 -5.2250164 -334.20851 0 367100 -334.20851 -334.20851 -0.70623056 -0.44040341 -0.95505107 -0.72323721 -334.20851 0 367200 -334.20851 -334.20851 0.00037436997 0.026098614 -0.017963071 -0.0070124327 -334.20851 0 367244 -334.20851 -334.20851 9.8084442e-05 -0.00092626708 -0.00088900484 0.0021095252 -334.20851 0 Loop time of 11.6542 on 1 procs for 402 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.208208976 -334.20851338 -334.20851338 Force two-norm initial, final = 0.305334 5.08448e-06 Force max component initial, final = 0.262913 2.52148e-06 Final line search alpha, max atom move = 1 2.52148e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.51 | 10.51 | 10.51 | 0.0 | 90.19 Neigh | 0.4237 | 0.4237 | 0.4237 | 0.0 | 3.64 Comm | 0.21465 | 0.21465 | 0.21465 | 0.0 | 1.84 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.01 Other | | 0.5044 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45985 ave 45985 max 45985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45985 Ave neighs/atom = 396.422 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 : 367244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367244 -334.25407 -334.25407 -56.283219 191.68195 -57.073461 -303.45815 -334.25407 0 367300 -334.25471 -334.25471 -6.0385222 -13.439765 -2.1203411 -2.5554608 -334.25471 0 367400 -334.25474 -334.25474 0.015274621 0.088016906 -0.047272298 0.005079254 -334.25474 0 367500 -334.25474 -334.25474 0.07213333 -0.0081328978 0.19643224 0.028100644 -334.25474 0 367600 -334.25474 -334.25474 -0.00012334245 -0.0011555564 -7.1926295e-05 0.00085745538 -334.25474 0 367700 -334.25474 -334.25474 6.4137806e-07 -1.2057573e-05 -4.9820145e-05 6.3801853e-05 -334.25474 0 367800 -334.25474 -334.25474 -9.165404e-09 -3.4879899e-08 -1.108673e-08 1.8470417e-08 -334.25474 0 367900 -334.25474 -334.25474 2.5618501e-09 1.5042676e-09 1.1164579e-08 -4.9832962e-09 -334.25474 0 367904 -334.25474 -334.25474 1.0172416e-09 -1.9526186e-09 9.4821346e-09 -4.4777911e-09 -334.25474 0 Loop time of 19.1025 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 = -334.254074052 -334.254736565 -334.254736565 Force two-norm initial, final = 0.446735 1.42286e-11 Force max component initial, final = 0.362673 1.13321e-11 Final line search alpha, max atom move = 1 1.13321e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.618 | 17.618 | 17.618 | 0.0 | 92.23 Neigh | 0.39487 | 0.39487 | 0.39487 | 0.0 | 2.07 Comm | 0.31473 | 0.31473 | 0.31473 | 0.0 | 1.65 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0014014 | 0.0014014 | 0.0014014 | 0.0 | 0.01 Other | | 0.773 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46002 ave 46002 max 46002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46002 Ave neighs/atom = 396.569 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 : 367904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367904 -334.31491 -334.31491 -90.219846 241.02386 -81.263152 -430.42024 -334.31491 0 368000 -334.31611 -334.31611 -2.7276818 -5.335399 1.9037517 -4.751398 -334.31611 0 368100 -334.31612 -334.31612 -0.99939011 -0.89245235 -0.95411443 -1.1516036 -334.31612 0 368200 -334.31612 -334.31612 -0.020151077 0.090204798 -0.021932028 -0.128726 -334.31612 0 368234 -334.31612 -334.31612 0.0020180892 0.024756573 -0.0099604027 -0.0087419024 -334.31612 0 Loop time of 9.72866 on 1 procs for 330 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.314906768 -334.316116472 -334.316116472 Force two-norm initial, final = 0.613212 3.60747e-05 Force max component initial, final = 0.514358 2.95744e-05 Final line search alpha, max atom move = 1 2.95744e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9595 | 8.9595 | 8.9595 | 0.0 | 92.09 Neigh | 0.29352 | 0.29352 | 0.29352 | 0.0 | 3.02 Comm | 0.11232 | 0.11232 | 0.11232 | 0.0 | 1.15 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.021083 | 0.021083 | 0.021083 | 0.0 | 0.22 Other | | 0.3422 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46022 ave 46022 max 46022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46022 Ave neighs/atom = 396.741 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 : 368234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368234 -334.38826 -334.38826 -91.743814 284.25967 -87.305996 -472.18511 -334.38826 0 368300 -334.38987 -334.38987 -5.1345159 5.3933523 -22.996849 2.199949 -334.38987 0 368400 -334.38991 -334.38991 0.073916694 0.51549707 0.1070063 -0.40075329 -334.38991 0 368500 -334.38991 -334.38991 0.099205947 0.13026838 0.17895736 -0.0116079 -334.38991 0 368600 -334.38991 -334.38991 0.00019375761 0.00018146305 0.00030598019 9.3829586e-05 -334.38991 0 368700 -334.38991 -334.38991 2.018769e-07 -3.9244369e-07 5.9768257e-06 -4.9787513e-06 -334.38991 0 368783 -334.38991 -334.38991 -1.0013515e-08 5.0336712e-08 -2.5527748e-08 -5.484951e-08 -334.38991 0 Loop time of 16.3132 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.388257857 -334.38990565 -334.38990565 Force two-norm initial, final = 0.686526 1.61991e-10 Force max component initial, final = 0.564185 6.55442e-11 Final line search alpha, max atom move = 1 6.55442e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.415 | 14.415 | 14.415 | 0.0 | 88.36 Neigh | 0.70568 | 0.70568 | 0.70568 | 0.0 | 4.33 Comm | 0.44392 | 0.44392 | 0.44392 | 0.0 | 2.72 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.01 Other | | 0.7473 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46041 ave 46041 max 46041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46041 Ave neighs/atom = 396.905 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 : 368783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368783 -334.46983 -334.46983 -99.403784 327.96128 -102.19596 -523.97668 -334.46983 0 368800 -334.47158 -334.47158 -9.7659792 13.419853 -26.488737 -16.229054 -334.47158 0 368900 -334.47189 -334.47189 0.52107212 6.8922757 -3.9826859 -1.3463735 -334.47189 0 369000 -334.47189 -334.47189 -0.25278059 -0.45724131 -2.5483021 2.2472017 -334.47189 0 369100 -334.47189 -334.47189 0.12879647 0.03190519 0.10862244 0.24586179 -334.47189 0 369200 -334.47189 -334.47189 -0.00012080701 0.0088055167 -0.016230849 0.0070629109 -334.47189 0 369300 -334.47189 -334.47189 -0.00039716529 -0.00094944304 0.00026937671 -0.00051142954 -334.47189 0 369332 -334.47189 -334.47189 -0.00053458638 -0.0012320908 -0.00047555645 0.00010388816 -334.47189 0 Loop time of 16.1451 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 = -334.469834077 -334.471892594 -334.471892594 Force two-norm initial, final = 0.770025 1.68869e-06 Force max component initial, final = 0.625973 1.47127e-06 Final line search alpha, max atom move = 1 1.47127e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.764 | 14.764 | 14.764 | 0.0 | 91.45 Neigh | 0.61483 | 0.61483 | 0.61483 | 0.0 | 3.81 Comm | 0.20609 | 0.20609 | 0.20609 | 0.0 | 1.28 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.021489 | 0.021489 | 0.021489 | 0.0 | 0.13 Other | | 0.5381 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46069 ave 46069 max 46069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46069 Ave neighs/atom = 397.147 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369332 -334.55476 -334.55476 -102.63657 335.54135 -111.91461 -531.53645 -334.55476 0 369400 -334.5569 -334.5569 -2.4816031 -9.4446934 11.752491 -9.7526067 -334.5569 0 369500 -334.55695 -334.55695 -0.61148331 -0.92509117 2.9572469 -3.8666057 -334.55695 0 369600 -334.55695 -334.55695 -2.1957628 -1.284083 -3.3703667 -1.9328386 -334.55695 0 369700 -334.55696 -334.55696 -1.0057129 -2.6009287 -0.38814376 -0.028066153 -334.55696 0 369800 -334.55696 -334.55696 0.030539269 -0.031103917 0.17009422 -0.047372498 -334.55696 0 369900 -334.55696 -334.55696 -0.010662415 -0.0062078856 -0.011597577 -0.014181783 -334.55696 0 369954 -334.55696 -334.55696 0.0079687895 0.013842763 0.0078741369 0.0021894688 -334.55696 0 Loop time of 18.483 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 = -334.554758496 -334.556955905 -334.556955905 Force two-norm initial, final = 0.785142 2.04129e-05 Force max component initial, final = 0.6349 1.65268e-05 Final line search alpha, max atom move = 1 1.65268e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.171 | 16.171 | 16.171 | 0.0 | 87.49 Neigh | 0.81201 | 0.81201 | 0.81201 | 0.0 | 4.39 Comm | 0.44633 | 0.44633 | 0.44633 | 0.0 | 2.41 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.01 Other | | 1.052 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46109 ave 46109 max 46109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46109 Ave neighs/atom = 397.491 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 : 369954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369954 -334.6365 -334.6365 -99.28557 330.43811 -114.8402 -513.45462 -334.6365 0 370000 -334.63845 -334.63845 52.859959 52.891513 100.2914 5.3969598 -334.63845 0 370100 -334.63857 -334.63857 -0.52075273 -1.0262154 -0.58928404 0.053241241 -334.63857 0 370200 -334.63857 -334.63857 -0.37238706 0.046364295 0.1272831 -1.2908086 -334.63857 0 370300 -334.63857 -334.63857 -0.16253156 -0.22306324 0.27839917 -0.54293062 -334.63857 0 370400 -334.63857 -334.63857 0.0012942349 0.0070588851 0.0018575887 -0.005033769 -334.63857 0 370500 -334.63857 -334.63857 0.00049487269 0.00031202633 0.001083585 8.9006693e-05 -334.63857 0 370600 -334.63857 -334.63857 9.65893e-05 1.8651283e-05 9.4767367e-05 0.00017634925 -334.63857 0 370700 -334.63857 -334.63857 6.958113e-06 -7.1306167e-06 -6.2521337e-06 3.4257089e-05 -334.63857 0 370800 -334.63857 -334.63857 -6.9667709e-09 -1.0995577e-08 -1.0303275e-08 3.9853932e-10 -334.63857 0 370900 -334.63857 -334.63857 -2.144755e-09 -2.5869362e-09 -9.7567146e-10 -2.8716573e-09 -334.63857 0 370911 -334.63857 -334.63857 2.8115751e-10 -9.5050874e-10 1.6447836e-09 1.4919765e-10 -334.63857 0 Loop time of 27.4313 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.636499632 -334.638566475 -334.638566475 Force two-norm initial, final = 0.763332 2.60615e-12 Force max component initial, final = 0.613202 1.96432e-12 Final line search alpha, max atom move = 1 1.96432e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.277 | 25.277 | 25.277 | 0.0 | 92.15 Neigh | 0.38687 | 0.38687 | 0.38687 | 0.0 | 1.41 Comm | 0.64361 | 0.64361 | 0.64361 | 0.0 | 2.35 Output | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.00 Modify | 0.022472 | 0.022472 | 0.022472 | 0.0 | 0.08 Other | | 1.101 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46158 ave 46158 max 46158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46158 Ave neighs/atom = 397.914 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 : 370911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370911 -334.70815 -334.70815 -93.153309 299.93024 -114.33479 -465.05538 -334.70815 0 371000 -334.70977 -334.70977 0.76493416 0.98789705 3.1642462 -1.8573407 -334.70977 0 371100 -334.70978 -334.70978 -0.89916216 -0.71434739 -0.94310385 -1.0400352 -334.70978 0 371200 -334.70978 -334.70978 0.1404752 0.056614855 0.17021513 0.19459562 -334.70978 0 371300 -334.70978 -334.70978 0.092264954 -0.11741685 0.37860463 0.015607086 -334.70978 0 371400 -334.70978 -334.70978 -0.00057467784 -0.00071499057 -0.00074352792 -0.00026551502 -334.70978 0 371500 -334.70978 -334.70978 -5.2688673e-05 -4.3646137e-05 -5.7196503e-05 -5.7223378e-05 -334.70978 0 371538 -334.70978 -334.70978 -3.2263219e-06 -2.2961446e-05 -7.1941708e-06 2.0476651e-05 -334.70978 0 Loop time of 18.2178 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.708145663 -334.709784046 -334.709784046 Force two-norm initial, final = 0.692785 3.78528e-08 Force max component initial, final = 0.555315 2.74056e-08 Final line search alpha, max atom move = 1 2.74056e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.576 | 16.576 | 16.576 | 0.0 | 90.99 Neigh | 0.40526 | 0.40526 | 0.40526 | 0.0 | 2.22 Comm | 0.43853 | 0.43853 | 0.43853 | 0.0 | 2.41 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.01 Other | | 0.7962 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46176 ave 46176 max 46176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46176 Ave neighs/atom = 398.069 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 : 371538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371538 -334.76232 -334.76232 -69.80591 236.52531 -102.73893 -343.20411 -334.76232 0 371600 -334.76327 -334.76327 -8.8670077 -12.595876 -8.5003532 -5.5047941 -334.76327 0 371700 -334.76328 -334.76328 -2.2196734 -0.60079693 -5.4394416 -0.61878167 -334.76328 0 371800 -334.76329 -334.76329 0.21447389 0.19996739 0.15153794 0.29191634 -334.76329 0 371900 -334.76329 -334.76329 -0.042461691 -0.017670213 -0.060425818 -0.049289041 -334.76329 0 372000 -334.76329 -334.76329 -0.00019456824 -0.001507137 0.0017317184 -0.00080828617 -334.76329 0 372034 -334.76329 -334.76329 -9.0490304e-06 1.2526729e-05 -2.5566484e-05 -1.4107336e-05 -334.76329 0 Loop time of 14.5421 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 = -334.762319831 -334.763285463 -334.763285463 Force two-norm initial, final = 0.526203 1.2168e-07 Force max component initial, final = 0.409757 3.1936e-08 Final line search alpha, max atom move = 1 3.1936e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.147 | 13.147 | 13.147 | 0.0 | 90.40 Neigh | 0.5133 | 0.5133 | 0.5133 | 0.0 | 3.53 Comm | 0.20356 | 0.20356 | 0.20356 | 0.0 | 1.40 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.02152 | 0.02152 | 0.02152 | 0.0 | 0.15 Other | | 0.6569 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46163 ave 46163 max 46163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46163 Ave neighs/atom = 397.957 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 : 372034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372034 -334.79251 -334.79251 -28.96048 172.20031 -82.600662 -176.48108 -334.79251 0 372100 -334.79279 -334.79279 14.545927 18.444307 -0.30451716 25.497993 -334.79279 0 372200 -334.79281 -334.79281 -0.98191825 -2.0268825 -0.26027631 -0.6585959 -334.79281 0 372300 -334.79281 -334.79281 -0.41160736 0.34066791 -0.62033505 -0.95515492 -334.79281 0 372400 -334.79281 -334.79281 -0.44080678 -0.0445374 0.61921259 -1.8970955 -334.79281 0 372500 -334.79281 -334.79281 -0.037809112 -0.041022826 -0.04823611 -0.024168401 -334.79281 0 372600 -334.79281 -334.79281 0.00018378688 0.00025898295 -7.3691486e-05 0.00036606917 -334.79281 0 372700 -334.79281 -334.79281 -3.3004691e-06 -1.9603748e-05 -1.5262839e-05 2.496518e-05 -334.79281 0 372800 -334.79281 -334.79281 -4.1001187e-06 -5.1773597e-06 -2.9843447e-06 -4.1386517e-06 -334.79281 0 372900 -334.79281 -334.79281 1.1024766e-08 -2.6194343e-09 1.5923097e-08 1.9770636e-08 -334.79281 0 372913 -334.79281 -334.79281 -1.4272407e-09 -1.7996561e-08 -4.5263655e-09 1.8241204e-08 -334.79281 0 Loop time of 25.4493 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 = -334.792511677 -334.792810816 -334.792810816 Force two-norm initial, final = 0.31764 3.17947e-11 Force max component initial, final = 0.21068 2.17777e-11 Final line search alpha, max atom move = 1 2.17777e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.462 | 23.462 | 23.462 | 0.0 | 92.19 Neigh | 0.59886 | 0.59886 | 0.59886 | 0.0 | 2.35 Comm | 0.43459 | 0.43459 | 0.43459 | 0.0 | 1.71 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.0019145 | 0.0019145 | 0.0019145 | 0.0 | 0.01 Other | | 0.952 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46148 ave 46148 max 46148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46148 Ave neighs/atom = 397.828 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 : 372913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372913 -334.79415 -334.79415 -3.4402772 62.810921 -62.670836 -10.460917 -334.79415 0 373000 -334.79417 -334.79417 1.3062289 -2.1644575 4.8645326 1.2186116 -334.79417 0 373100 -334.79417 -334.79417 0.083682187 0.043462712 0.12152782 0.086056031 -334.79417 0 373200 -334.79417 -334.79417 0.00068304758 0.0017903328 0.0026612622 -0.0024024522 -334.79417 0 373269 -334.79417 -334.79417 5.0114731e-06 4.9838914e-06 5.0362081e-06 5.0143198e-06 -334.79417 0 Loop time of 10.0781 on 1 procs for 356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794148854 -334.794173607 -334.794173607 Force two-norm initial, final = 0.108237 1.55265e-08 Force max component initial, final = 0.0749795 6.01224e-09 Final line search alpha, max atom move = 1 6.01224e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.516 | 9.516 | 9.516 | 0.0 | 94.42 Neigh | 0.042663 | 0.042663 | 0.042663 | 0.0 | 0.42 Comm | 0.10973 | 0.10973 | 0.10973 | 0.0 | 1.09 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.01 Other | | 0.4088 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46150 ave 46150 max 46150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46150 Ave neighs/atom = 397.845 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 : 373269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373269 -334.76601 -334.76601 35.982364 -39.724041 -33.923905 181.59504 -334.76601 0 373300 -334.76626 -334.76626 -2.1899911 -3.0932634 -2.2541057 -1.2226041 -334.76626 0 373400 -334.76628 -334.76628 0.011592412 -0.22339275 -0.20120318 0.45937317 -334.76628 0 373500 -334.76628 -334.76628 0.014491762 -0.080975081 0.28407454 -0.15962417 -334.76628 0 373600 -334.76628 -334.76628 0.06182509 0.27362187 0.20601105 -0.29415765 -334.76628 0 373700 -334.76628 -334.76628 -0.00084905811 -0.0015030953 -0.0039944268 0.0029503478 -334.76628 0 Loop time of 12.3644 on 1 procs for 431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.76601171 -334.766281853 -334.766281853 Force two-norm initial, final = 0.234979 1.07705e-05 Force max component initial, final = 0.216775 4.76856e-06 Final line search alpha, max atom move = 1 4.76856e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.439 | 11.439 | 11.439 | 0.0 | 92.52 Neigh | 0.14804 | 0.14804 | 0.14804 | 0.0 | 1.20 Comm | 0.27275 | 0.27275 | 0.27275 | 0.0 | 2.21 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.037609 | 0.037609 | 0.037609 | 0.0 | 0.30 Other | | 0.4663 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46118 ave 46118 max 46118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46118 Ave neighs/atom = 397.569 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 : 373700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373700 -334.71036 -334.71036 71.822351 -129.17548 -8.1054745 352.74801 -334.71036 0 373800 -334.71133 -334.71133 -1.5402067 -10.886746 5.2107113 1.0554146 -334.71133 0 373900 -334.71134 -334.71134 0.27241116 -1.0514648 0.58987726 1.278821 -334.71134 0 374000 -334.71134 -334.71134 0.12515299 -0.032670724 0.27530694 0.13282276 -334.71134 0 374100 -334.71134 -334.71134 0.0037844366 -0.0051871995 -0.01093009 0.027470599 -334.71134 0 374200 -334.71134 -334.71134 0.0038346489 0.023294804 -0.0047993903 -0.0069914669 -334.71134 0 374241 -334.71134 -334.71134 3.9742413e-05 -0.00010059646 7.8876479e-05 0.00014094722 -334.71134 0 Loop time of 15.5435 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 = -334.710364174 -334.71133663 -334.71133663 Force two-norm initial, final = 0.466036 4.81089e-07 Force max component initial, final = 0.421106 1.68242e-07 Final line search alpha, max atom move = 1 1.68242e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.167 | 14.167 | 14.167 | 0.0 | 91.14 Neigh | 0.3738 | 0.3738 | 0.3738 | 0.0 | 2.40 Comm | 0.19677 | 0.19677 | 0.19677 | 0.0 | 1.27 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.037868 | 0.037868 | 0.037868 | 0.0 | 0.24 Other | | 0.768 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46135 ave 46135 max 46135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46135 Ave neighs/atom = 397.716 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374241 -334.63263 -334.63263 101.82624 -219.65296 17.39902 507.73266 -334.63263 0 374300 -334.6345 -334.6345 -13.201213 -22.459897 -44.234863 27.091121 -334.6345 0 374400 -334.63454 -334.63454 1.288891 2.1314929 3.0077165 -1.2725363 -334.63454 0 374500 -334.63455 -334.63455 -0.47280204 -0.8663825 -1.2119516 0.65992802 -334.63455 0 374600 -334.63455 -334.63455 0.19647002 -0.033538899 -0.024405674 0.64735463 -334.63455 0 374700 -334.63455 -334.63455 0.062753461 0.2246152 -0.003958076 -0.032396741 -334.63455 0 374800 -334.63455 -334.63455 0.025837502 -0.0051326294 0.03821431 0.044430826 -334.63455 0 374900 -334.63455 -334.63455 0.0068920643 0.0082600001 0.00097100216 0.011445191 -334.63455 0 374966 -334.63455 -334.63455 -0.00084637446 -0.00085958834 -0.00083882235 -0.00084071271 -334.63455 0 Loop time of 20.833 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.632630815 -334.634546808 -334.634546808 Force two-norm initial, final = 0.684215 1.97345e-06 Force max component initial, final = 0.606191 1.02668e-06 Final line search alpha, max atom move = 1 1.02668e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.434 | 18.434 | 18.434 | 0.0 | 88.49 Neigh | 0.505 | 0.505 | 0.505 | 0.0 | 2.42 Comm | 0.45258 | 0.45258 | 0.45258 | 0.0 | 2.17 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.021977 | 0.021977 | 0.021977 | 0.0 | 0.11 Other | | 1.419 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 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 : 374966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374966 -334.53998 -334.53998 127.26929 -282.01907 47.126376 616.70056 -334.53998 0 375000 -334.54256 -334.54256 -21.028946 -87.204178 -41.918706 66.036046 -334.54256 0 375100 -334.5427 -334.5427 -4.5801018 1.30245 -2.3590447 -12.683711 -334.5427 0 375200 -334.54271 -334.54271 -0.75484715 0.17207285 -1.5048829 -0.9317314 -334.54271 0 375300 -334.54271 -334.54271 -0.26438149 -0.0093604869 -1.0580609 0.27427692 -334.54271 0 375400 -334.54271 -334.54271 0.097267607 0.17580809 0.050165541 0.065829191 -334.54271 0 375500 -334.54271 -334.54271 0.033372585 0.031863819 0.032203519 0.036050417 -334.54271 0 375600 -334.54271 -334.54271 0.00080893881 0.00012414942 0.0023228437 -2.0176675e-05 -334.54271 0 375601 -334.54271 -334.54271 1.3118768e-05 -0.0042630083 -0.0068845297 0.011186894 -334.54271 0 Loop time of 18.4037 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 = -334.53997992 -334.542708394 -334.542708394 Force two-norm initial, final = 0.839345 1.71845e-05 Force max component initial, final = 0.736405 1.3356e-05 Final line search alpha, max atom move = 1 1.3356e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.765 | 16.765 | 16.765 | 0.0 | 91.09 Neigh | 0.4556 | 0.4556 | 0.4556 | 0.0 | 2.48 Comm | 0.33352 | 0.33352 | 0.33352 | 0.0 | 1.81 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0016937 | 0.0016937 | 0.0016937 | 0.0 | 0.01 Other | | 0.8479 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46056 ave 46056 max 46056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46056 Ave neighs/atom = 397.034 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 : 375601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375601 -334.44002 -334.44002 141.63019 -313.89535 49.45435 689.33157 -334.44002 0 375700 -334.44321 -334.44321 -6.17865 11.617159 -25.344065 -4.8090439 -334.44321 0 375800 -334.44324 -334.44324 0.7622771 1.4359373 0.40399746 0.44689651 -334.44324 0 375900 -334.44324 -334.44324 -0.73702521 -0.23511345 -0.74296332 -1.2329989 -334.44324 0 376000 -334.44324 -334.44324 0.46974552 -0.11146246 1.2048224 0.31587664 -334.44324 0 376100 -334.44324 -334.44324 0.026825413 -0.030518595 -0.001728186 0.11272302 -334.44324 0 376200 -334.44324 -334.44324 0.0061137613 0.0027693625 0.026150907 -0.010578985 -334.44324 0 376300 -334.44324 -334.44324 0.0012488267 -4.2029394e-05 0.00027394749 0.0035145621 -334.44324 0 376400 -334.44324 -334.44324 -6.8202282e-08 7.1392716e-07 -7.8361011e-07 -1.349239e-07 -334.44324 0 376480 -334.44324 -334.44324 2.9148793e-08 2.788235e-08 9.2674306e-08 -3.3110276e-08 -334.44324 0 Loop time of 25.4732 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.440016415 -334.443237556 -334.443237556 Force two-norm initial, final = 0.935976 1.26044e-10 Force max component initial, final = 0.82329 1.10695e-10 Final line search alpha, max atom move = 1 1.10695e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.011 | 23.011 | 23.011 | 0.0 | 90.33 Neigh | 0.76827 | 0.76827 | 0.76827 | 0.0 | 3.02 Comm | 0.62378 | 0.62378 | 0.62378 | 0.0 | 2.45 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.01835 | 0.01835 | 0.01835 | 0.0 | 0.07 Other | | 1.052 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46014 ave 46014 max 46014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46014 Ave neighs/atom = 396.672 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 : 376480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376480 -334.33977 -334.33977 138.45303 -324.49536 56.430836 683.42362 -334.33977 0 376500 -334.34259 -334.34259 18.110985 25.922367 15.524707 12.88588 -334.34259 0 376600 -334.34298 -334.34298 0.35476253 0.95121041 -0.77818912 0.8912663 -334.34298 0 376700 -334.34298 -334.34298 0.12249219 0.44628102 -0.12062406 0.041819615 -334.34298 0 376800 -334.34298 -334.34298 0.0079354247 -0.033410857 -0.023836438 0.081053569 -334.34298 0 376900 -334.34298 -334.34298 -0.18177829 0.012311722 -0.2482449 -0.30940169 -334.34298 0 377000 -334.34298 -334.34298 -0.00096272141 -0.00099977368 -0.0042666785 0.0023782879 -334.34298 0 377100 -334.34298 -334.34298 -0.0013533238 0.013280905 8.568921e-05 -0.017426565 -334.34298 0 377200 -334.34298 -334.34298 0.00016082579 0.0015212134 -0.00028744991 -0.00075128617 -334.34298 0 377300 -334.34298 -334.34298 -5.3772493e-08 2.3504685e-08 -7.3726699e-08 -1.1109546e-07 -334.34298 0 377371 -334.34298 -334.34298 1.1137333e-09 5.939672e-09 -2.427519e-09 -1.7095307e-10 -334.34298 0 Loop time of 25.4909 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 = -334.339772977 -334.342981716 -334.342981716 Force two-norm initial, final = 0.936256 9.15464e-12 Force max component initial, final = 0.816407 7.09895e-12 Final line search alpha, max atom move = 1 7.09895e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.357 | 23.357 | 23.357 | 0.0 | 91.63 Neigh | 0.51612 | 0.51612 | 0.51612 | 0.0 | 2.02 Comm | 0.47168 | 0.47168 | 0.47168 | 0.0 | 1.85 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0019612 | 0.0019612 | 0.0019612 | 0.0 | 0.01 Other | | 1.144 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45988 ave 45988 max 45988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45988 Ave neighs/atom = 396.448 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 : 377371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377371 -334.24512 -334.24512 127.11696 -329.28697 58.696373 651.94147 -334.24512 0 377400 -334.24776 -334.24776 -37.733047 45.329627 -69.958171 -88.570596 -334.24776 0 377500 -334.24799 -334.24799 -1.3266107 -1.4478482 -2.1748676 -0.35711647 -334.24799 0 377600 -334.24799 -334.24799 -0.84765969 -0.6226893 -1.2385171 -0.68177264 -334.24799 0 377700 -334.24799 -334.24799 -0.64053226 -1.0136323 -0.56146183 -0.34650261 -334.24799 0 377800 -334.24799 -334.24799 0.24749145 0.2510883 0.38563485 0.1057512 -334.24799 0 377900 -334.24799 -334.24799 -0.0097080161 -0.15525672 -0.043301843 0.16943451 -334.24799 0 378000 -334.24799 -334.24799 -0.049585796 -0.016459854 -0.025944497 -0.10635304 -334.24799 0 378100 -334.24799 -334.24799 -0.00093815245 0.005710302 0.0049493997 -0.013474159 -334.24799 0 378200 -334.24799 -334.24799 -5.2504484e-06 2.7784174e-05 2.1085093e-05 -6.4620612e-05 -334.24799 0 378215 -334.24799 -334.24799 9.3468732e-06 1.9344076e-06 2.2255819e-05 3.8503927e-06 -334.24799 0 Loop time of 24.3388 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 = -334.245115465 -334.24798783 -334.24798783 Force two-norm initial, final = 0.903454 4.52433e-08 Force max component initial, final = 0.778969 2.65949e-08 Final line search alpha, max atom move = 1 2.65949e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.399 | 22.399 | 22.399 | 0.0 | 92.03 Neigh | 0.5354 | 0.5354 | 0.5354 | 0.0 | 2.20 Comm | 0.33445 | 0.33445 | 0.33445 | 0.0 | 1.37 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.001991 | 0.001991 | 0.001991 | 0.0 | 0.01 Other | | 1.068 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46313 ave 46313 max 46313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46313 Ave neighs/atom = 399.25 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 : 378215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378215 -334.16069 -334.16069 114.65073 -284.44482 49.30021 579.0968 -334.16069 0 378300 -334.16299 -334.16299 3.0950822 -5.8481313 7.020242 8.1131358 -334.16299 0 378400 -334.16301 -334.16301 -2.4217506 -3.1838116 0.32447375 -4.405914 -334.16301 0 378500 -334.16301 -334.16301 1.8555427 1.2972811 2.4542018 1.815145 -334.16301 0 378600 -334.16301 -334.16301 -0.68219459 -0.37451328 -1.1486907 -0.52337973 -334.16301 0 378700 -334.16301 -334.16301 0.00018449154 -0.2239547 0.12094579 0.10356238 -334.16301 0 378800 -334.16301 -334.16301 -0.037387662 -0.057023196 0.043586821 -0.098726612 -334.16301 0 378900 -334.16301 -334.16301 -0.0054370246 0.045191147 0.0079042704 -0.069406491 -334.16301 0 379000 -334.16301 -334.16301 5.3718939e-05 -2.8758444e-05 9.4859078e-05 9.5056183e-05 -334.16301 0 379100 -334.16301 -334.16301 3.4662409e-08 1.1966363e-06 -1.3003607e-06 2.0771156e-07 -334.16301 0 379120 -334.16301 -334.16301 2.5811709e-09 2.7978492e-08 9.5116141e-09 -2.9746593e-08 -334.16301 0 Loop time of 26.2987 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 = -334.160687257 -334.163013999 -334.163013999 Force two-norm initial, final = 0.798699 1.00322e-10 Force max component initial, final = 0.692078 3.55456e-11 Final line search alpha, max atom move = 1 3.55456e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.116 | 24.116 | 24.116 | 0.0 | 91.70 Neigh | 0.56354 | 0.56354 | 0.56354 | 0.0 | 2.14 Comm | 0.39516 | 0.39516 | 0.39516 | 0.0 | 1.50 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.0022697 | 0.0022697 | 0.0022697 | 0.0 | 0.01 Other | | 1.221 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45897 ave 45897 max 45897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45897 Ave neighs/atom = 395.664 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 : 379120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379120 -334.09004 -334.09004 80.001535 -253.09839 32.277463 460.82553 -334.09004 0 379200 -334.0916 -334.0916 -3.3678152 1.8626299 -4.7126214 -7.2534541 -334.0916 0 379300 -334.09163 -334.09163 1.6106245 3.9309734 0.61642738 0.28447267 -334.09163 0 379400 -334.09163 -334.09163 -0.064156879 -0.16112593 0.076100458 -0.10744516 -334.09163 0 379500 -334.09163 -334.09163 0.0025248613 -0.0040614785 0.012323581 -0.00068751884 -334.09163 0 379600 -334.09163 -334.09163 -0.0078690589 -0.0095145339 -0.0084291187 -0.005663524 -334.09163 0 379700 -334.09163 -334.09163 -0.00010051417 -2.9560359e-05 0.0001424095 -0.00041439166 -334.09163 0 379800 -334.09163 -334.09163 -2.3536167e-07 -1.4314221e-06 -9.6233355e-07 1.6876706e-06 -334.09163 0 379900 -334.09163 -334.09163 -4.8153433e-08 -3.8147998e-08 -7.1917399e-08 -3.4394901e-08 -334.09163 0 380000 -334.09163 -334.09163 -1.4054885e-08 -1.0560064e-08 -1.1851067e-08 -1.9753524e-08 -334.09163 0 380040 -334.09163 -334.09163 -9.820685e-09 -1.386281e-08 -5.7051571e-09 -9.8940879e-09 -334.09163 0 Loop time of 26.4811 on 1 procs for 920 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.090039014 -334.091625641 -334.091625641 Force two-norm initial, final = 0.65109 2.27996e-11 Force max component initial, final = 0.550847 1.65766e-11 Final line search alpha, max atom move = 1 1.65766e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.997 | 23.997 | 23.997 | 0.0 | 90.62 Neigh | 0.64996 | 0.64996 | 0.64996 | 0.0 | 2.45 Comm | 0.55287 | 0.55287 | 0.55287 | 0.0 | 2.09 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.01886 | 0.01886 | 0.01886 | 0.0 | 0.07 Other | | 1.262 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45876 ave 45876 max 45876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45876 Ave neighs/atom = 395.483 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 : 380040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380040 -334.03556 -334.03556 72.535329 -201.32931 29.882521 389.05277 -334.03556 0 380100 -334.03651 -334.03651 -1.3981149 2.2926578 -1.0023112 -5.4846913 -334.03651 0 380200 -334.03652 -334.03652 -0.43411951 -0.008514049 -2.73666 1.4428155 -334.03652 0 380300 -334.03652 -334.03652 1.053285 0.010446791 1.3429164 1.8064917 -334.03652 0 380400 -334.03652 -334.03652 -0.050661321 0.08771919 -0.39040546 0.1507023 -334.03652 0 380500 -334.03652 -334.03652 -0.0020577009 0.023520825 -0.025744959 -0.0039489685 -334.03652 0 380600 -334.03652 -334.03652 -0.0039104601 -0.0075816972 -0.022050273 0.01790059 -334.03652 0 380700 -334.03652 -334.03652 0.0018487536 -0.0024566788 0.0061942556 0.0018086841 -334.03652 0 380800 -334.03652 -334.03652 2.5667517e-05 2.6148294e-05 2.5059003e-05 2.5795254e-05 -334.03652 0 380900 -334.03652 -334.03652 4.5507344e-09 -2.1241695e-09 1.1277524e-08 4.4988482e-09 -334.03652 0 380919 -334.03652 -334.03652 -3.4708353e-09 -5.2288275e-09 3.1995438e-10 -5.5036327e-09 -334.03652 0 Loop time of 25.1574 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 = -334.035560913 -334.036523073 -334.036523073 Force two-norm initial, final = 0.540564 1.53997e-11 Force max component initial, final = 0.465128 6.57926e-12 Final line search alpha, max atom move = 1 6.57926e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.965 | 22.965 | 22.965 | 0.0 | 91.28 Neigh | 0.46741 | 0.46741 | 0.46741 | 0.0 | 1.86 Comm | 0.45044 | 0.45044 | 0.45044 | 0.0 | 1.79 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.043022 | 0.043022 | 0.043022 | 0.0 | 0.17 Other | | 1.231 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45864 ave 45864 max 45864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45864 Ave neighs/atom = 395.379 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 : 380919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380919 -333.9991 -333.9991 40.168771 -141.03655 11.330318 250.21255 -333.9991 0 381000 -333.99951 -333.99951 -1.8571945 -1.8958049 1.4506744 -5.1264531 -333.99951 0 381100 -333.99952 -333.99952 -0.78743224 -0.94880756 0.57283291 -1.9863221 -333.99952 0 381200 -333.99952 -333.99952 -0.20441336 0.16225329 -0.88070114 0.10520776 -333.99952 0 381300 -333.99952 -333.99952 -0.022690638 0.028397793 -0.22983281 0.1333631 -333.99952 0 381400 -333.99952 -333.99952 0.010475661 0.021319759 0.00041661839 0.0096906054 -333.99952 0 381500 -333.99952 -333.99952 -4.0794793e-06 -0.0001532079 2.8011253e-05 0.00011295821 -333.99952 0 381570 -333.99952 -333.99952 -2.1483229e-06 -1.1087239e-06 -4.0389711e-06 -1.2972735e-06 -333.99952 0 Loop time of 18.6128 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.99909743 -333.999518942 -333.999518942 Force two-norm initial, final = 0.354303 6.55311e-09 Force max component initial, final = 0.299176 4.82951e-09 Final line search alpha, max atom move = 1 4.82951e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.304 | 17.304 | 17.304 | 0.0 | 92.97 Neigh | 0.23705 | 0.23705 | 0.23705 | 0.0 | 1.27 Comm | 0.20622 | 0.20622 | 0.20622 | 0.0 | 1.11 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.001528 | 0.001528 | 0.001528 | 0.0 | 0.01 Other | | 0.8634 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45341 ave 45341 max 45341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45341 Ave neighs/atom = 390.871 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 : 381570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381570 -333.98164 -333.98164 14.96471 -70.023073 6.2225766 108.69463 -333.98164 0 381600 -333.98173 -333.98173 -0.30971061 -1.9484493 1.215275 -0.19595755 -333.98173 0 381700 -333.98174 -333.98174 0.13235133 0.021003835 -0.35783441 0.73388455 -333.98174 0 381800 -333.98174 -333.98174 -0.13200234 -0.076419514 -0.19717428 -0.12241324 -333.98174 0 381900 -333.98174 -333.98174 -0.013997171 -0.04523176 -0.024763991 0.028004239 -333.98174 0 381971 -333.98174 -333.98174 -0.0005868468 -0.0027125201 -0.0071681618 0.0081201415 -333.98174 0 Loop time of 11.451 on 1 procs for 401 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.981640066 -333.98173841 -333.98173841 Force two-norm initial, final = 0.160407 1.71205e-05 Force max component initial, final = 0.129974 9.70956e-06 Final line search alpha, max atom move = 1 9.70956e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.588 | 10.588 | 10.588 | 0.0 | 92.46 Neigh | 0.18566 | 0.18566 | 0.18566 | 0.0 | 1.62 Comm | 0.24531 | 0.24531 | 0.24531 | 0.0 | 2.14 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.021158 | 0.021158 | 0.021158 | 0.0 | 0.18 Other | | 0.4107 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45876 ave 45876 max 45876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45876 Ave neighs/atom = 395.483 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 : 381971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381971 -333.98364 -333.98364 -7.1740307 1.0185739 -3.5840237 -18.956642 -333.98364 0 382000 -333.98365 -333.98365 0.47302307 1.7115271 0.11223779 -0.40469571 -333.98365 0 382100 -333.98365 -333.98365 -0.68664088 -0.15195201 -1.5129708 -0.39499989 -333.98365 0 382200 -333.98365 -333.98365 -0.073569094 -0.058179341 -0.10342701 -0.059100936 -333.98365 0 382300 -333.98365 -333.98365 0.0047083435 0.0017142232 -0.0056243602 0.018035167 -333.98365 0 382400 -333.98365 -333.98365 -6.3518172e-08 8.2114119e-07 -7.8051699e-07 -2.3117871e-07 -333.98365 0 382493 -333.98365 -333.98365 -1.5905385e-09 5.2700414e-09 -5.1375686e-09 -4.9040883e-09 -333.98365 0 Loop time of 14.6329 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 = -333.983640141 -333.983651564 -333.983651564 Force two-norm initial, final = 0.0270009 2.63056e-11 Force max component initial, final = 0.0226685 6.30188e-12 Final line search alpha, max atom move = 1 6.30188e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.683 | 13.683 | 13.683 | 0.0 | 93.51 Neigh | 0.085952 | 0.085952 | 0.085952 | 0.0 | 0.59 Comm | 0.23658 | 0.23658 | 0.23658 | 0.0 | 1.62 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.017454 | 0.017454 | 0.017454 | 0.0 | 0.12 Other | | 0.6096 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45872 ave 45872 max 45872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45872 Ave neighs/atom = 395.448 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382493 -334.00504 -334.00504 -30.678124 69.201123 -7.7328577 -153.50264 -334.00504 0 382500 -334.00515 -334.00515 6.1523418 -3.2458031 13.606442 8.0963868 -334.00515 0 382600 -334.0052 -334.0052 1.1204364 -0.56335283 1.3620299 2.5626322 -334.0052 0 382700 -334.0052 -334.0052 -1.0398977 -0.30002909 -2.4242524 -0.39541158 -334.0052 0 382800 -334.0052 -334.0052 0.83606212 1.5941946 0.55037725 0.36361453 -334.0052 0 382900 -334.0052 -334.0052 0.33071269 0.33321939 0.37042076 0.28849793 -334.0052 0 383000 -334.0052 -334.0052 -0.064422932 -0.065140917 -0.039317768 -0.088810111 -334.0052 0 383100 -334.0052 -334.0052 -0.003514469 0.0073095266 -0.0080666924 -0.0097862412 -334.0052 0 383200 -334.0052 -334.0052 -0.00076257786 -0.00072177699 -0.00079848091 -0.00076747569 -334.0052 0 383300 -334.0052 -334.0052 -2.3117752e-08 -2.4460425e-08 -2.1435507e-08 -2.3457323e-08 -334.0052 0 383399 -334.0052 -334.0052 5.7125785e-10 4.9083933e-09 -1.0814203e-08 7.6195829e-09 -334.0052 0 Loop time of 25.7864 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 = -334.005042761 -334.005199029 -334.005199029 Force two-norm initial, final = 0.20803 1.71248e-11 Force max component initial, final = 0.183557 1.29311e-11 Final line search alpha, max atom move = 1 1.29311e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.091 | 24.091 | 24.091 | 0.0 | 93.43 Neigh | 0.36837 | 0.36837 | 0.36837 | 0.0 | 1.43 Comm | 0.34438 | 0.34438 | 0.34438 | 0.0 | 1.34 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0019658 | 0.0019658 | 0.0019658 | 0.0 | 0.01 Other | | 0.98 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45924 ave 45924 max 45924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45924 Ave neighs/atom = 395.897 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 : 383399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383399 -334.04532 -334.04532 -49.840057 148.22072 -22.763769 -274.97712 -334.04532 0 383400 -334.04537 -334.04537 36.132898 50.621969 9.4624308 48.314295 -334.04537 0 383500 -334.04584 -334.04584 -2.2473693 5.5039218 -3.5866646 -8.6593652 -334.04584 0 383600 -334.04584 -334.04584 -1.0025889 -2.1403617 0.66699315 -1.5343983 -334.04584 0 383700 -334.04584 -334.04584 0.98657193 0.50117004 0.26444451 2.1941012 -334.04584 0 383800 -334.04584 -334.04584 0.018363215 0.37300491 -0.080201605 -0.23771366 -334.04584 0 383900 -334.04584 -334.04584 0.048063948 0.18411661 0.022365101 -0.06228987 -334.04584 0 384000 -334.04584 -334.04584 -0.0026619678 0.018428958 -0.0068408018 -0.01957406 -334.04584 0 384100 -334.04584 -334.04584 -0.0019864308 -0.0026212255 -0.0009339498 -0.002404117 -334.04584 0 384200 -334.04584 -334.04584 -5.5017109e-08 1.1981504e-07 -2.3519625e-07 -4.9670116e-08 -334.04584 0 384300 -334.04584 -334.04584 9.5334167e-09 -4.573766e-09 4.6369828e-08 -1.3195812e-08 -334.04584 0 384400 -334.04584 -334.04584 7.0540839e-09 4.6660591e-09 9.0074992e-09 7.4886934e-09 -334.04584 0 384452 -334.04584 -334.04584 2.2780569e-09 4.5555137e-09 -4.5378475e-09 6.8165044e-09 -334.04584 0 Loop time of 30.0758 on 1 procs for 1053 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.045324456 -334.045844337 -334.045844337 Force two-norm initial, final = 0.386021 1.33369e-11 Force max component initial, final = 0.328798 8.15113e-12 Final line search alpha, max atom move = 1 8.15113e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.549 | 27.549 | 27.549 | 0.0 | 91.60 Neigh | 0.7402 | 0.7402 | 0.7402 | 0.0 | 2.46 Comm | 0.41128 | 0.41128 | 0.41128 | 0.0 | 1.37 Output | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.00 Modify | 0.0023611 | 0.0023611 | 0.0023611 | 0.0 | 0.01 Other | | 1.373 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45969 ave 45969 max 45969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45969 Ave neighs/atom = 396.284 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 : 384452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384452 -334.10335 -334.10335 -79.217109 201.92572 -33.800978 -405.77607 -334.10335 0 384500 -334.10438 -334.10438 33.971571 10.566134 32.216618 59.13196 -334.10438 0 384600 -334.10444 -334.10444 -0.5243164 2.7741575 -0.14535264 -4.2017541 -334.10444 0 384700 -334.10444 -334.10444 0.71771 1.6482436 0.73288164 -0.22799526 -334.10444 0 384800 -334.10444 -334.10444 -0.037979373 -0.14453481 -0.059881731 0.090478421 -334.10444 0 384900 -334.10444 -334.10444 0.00059826366 0.027148275 -0.0065586312 -0.018794853 -334.10444 0 385000 -334.10444 -334.10444 4.6350842e-05 7.3117261e-05 -4.855395e-05 0.00011448922 -334.10444 0 385100 -334.10444 -334.10444 6.4450299e-06 5.5971413e-06 6.2826756e-06 7.4552729e-06 -334.10444 0 385200 -334.10444 -334.10444 -1.1471302e-08 1.160361e-07 -2.8448117e-08 -1.2200189e-07 -334.10444 0 385204 -334.10444 -334.10444 -4.6664786e-08 7.677604e-08 1.0988408e-07 -3.2665448e-07 -334.10444 0 Loop time of 21.7031 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 = -334.103349817 -334.104441685 -334.104441685 Force two-norm initial, final = 0.559488 4.26301e-10 Force max component initial, final = 0.485152 3.90584e-10 Final line search alpha, max atom move = 1 3.90584e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.913 | 19.913 | 19.913 | 0.0 | 91.75 Neigh | 0.50231 | 0.50231 | 0.50231 | 0.0 | 2.31 Comm | 0.33893 | 0.33893 | 0.33893 | 0.0 | 1.56 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 0.01 Other | | 0.947 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45990 ave 45990 max 45990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45990 Ave neighs/atom = 396.466 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 : 385204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385204 -334.17724 -334.17724 -93.52979 244.70866 -36.04927 -489.24876 -334.17724 0 385300 -334.17892 -334.17892 -2.5472657 -4.8528857 3.3442504 -6.1331618 -334.17892 0 385400 -334.17893 -334.17893 -1.2977204 -0.23963576 -3.5806284 -0.072897183 -334.17893 0 385500 -334.17893 -334.17893 0.20621663 0.14896167 0.22569189 0.24399632 -334.17893 0 385600 -334.17893 -334.17893 0.038893912 0.22637434 -0.051272621 -0.058419982 -334.17893 0 385700 -334.17893 -334.17893 -0.027899047 0.009012003 0.068838812 -0.16154796 -334.17893 0 385800 -334.17893 -334.17893 -0.028622176 -0.046100433 -0.026164928 -0.013601167 -334.17893 0 385900 -334.17893 -334.17893 -0.00027984458 -2.0119489e-05 0.00044033569 -0.0012597499 -334.17893 0 385973 -334.17893 -334.17893 6.9741336e-07 1.3029114e-06 2.2214582e-07 5.6718281e-07 -334.17893 0 Loop time of 22.3227 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.177237903 -334.178934786 -334.178934786 Force two-norm initial, final = 0.676346 1.50582e-08 Force max component initial, final = 0.584866 3.33816e-09 Final line search alpha, max atom move = 1 3.33816e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.059 | 20.059 | 20.059 | 0.0 | 89.86 Neigh | 0.59913 | 0.59913 | 0.59913 | 0.0 | 2.68 Comm | 0.52524 | 0.52524 | 0.52524 | 0.0 | 2.35 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0016897 | 0.0016897 | 0.0016897 | 0.0 | 0.01 Other | | 1.138 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46020 ave 46020 max 46020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46020 Ave neighs/atom = 396.724 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 : 385973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385973 -334.26431 -334.26431 -111.1973 278.82086 -42.44335 -569.9694 -334.26431 0 386000 -334.26643 -334.26643 10.033449 16.540867 6.7414097 6.8180698 -334.26643 0 386100 -334.26668 -334.26668 -1.7244921 -2.526449 -1.0824493 -1.5645779 -334.26668 0 386200 -334.26668 -334.26668 -0.39844526 0.39858207 -1.1780117 -0.4159062 -334.26668 0 386300 -334.26668 -334.26668 1.0952402 1.0316197 1.132073 1.1220278 -334.26668 0 386400 -334.26668 -334.26668 0.053054583 -0.05574914 0.029363012 0.18554988 -334.26668 0 386500 -334.26668 -334.26668 -0.037987497 0.15068642 0.053406163 -0.31805507 -334.26668 0 386600 -334.26668 -334.26668 0.00019540302 -0.0036338207 -0.0046107021 0.0088307319 -334.26668 0 386700 -334.26668 -334.26668 -9.4031766e-05 9.1170247e-05 -0.0001174314 -0.00025583414 -334.26668 0 386800 -334.26668 -334.26668 -2.4362509e-07 1.2885226e-06 -2.0821117e-06 6.271386e-08 -334.26668 0 386900 -334.26668 -334.26668 -7.0166329e-09 -9.6926927e-09 -3.9223895e-09 -7.4348165e-09 -334.26668 0 386938 -334.26668 -334.26668 -2.0619971e-09 2.5677871e-09 -6.667687e-09 -2.0860916e-09 -334.26668 0 Loop time of 27.7545 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 = -334.264305481 -334.266680518 -334.266680518 Force two-norm initial, final = 0.784595 1.81739e-11 Force max component initial, final = 0.681241 7.96844e-12 Final line search alpha, max atom move = 1 7.96844e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.144 | 25.144 | 25.144 | 0.0 | 90.59 Neigh | 0.43933 | 0.43933 | 0.43933 | 0.0 | 1.58 Comm | 0.57179 | 0.57179 | 0.57179 | 0.0 | 2.06 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.042873 | 0.042873 | 0.042873 | 0.0 | 0.15 Other | | 1.557 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46024 ave 46024 max 46024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46024 Ave neighs/atom = 396.759 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 : 386938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386938 -334.36073 -334.36073 -104.43228 321.96663 -41.25227 -594.01121 -334.36073 0 387000 -334.36346 -334.36346 4.4928876 1.1172704 5.2116943 7.1496982 -334.36346 0 387100 -334.36352 -334.36352 1.5119235 1.9411437 1.2155883 1.3790385 -334.36352 0 387200 -334.36352 -334.36352 0.33679953 0.19169169 0.34493203 0.47377486 -334.36352 0 387300 -334.36352 -334.36352 -0.015270747 0.074362085 -0.11287055 -0.0073037773 -334.36352 0 387400 -334.36352 -334.36352 -0.045995188 0.055908918 -0.10348092 -0.090413563 -334.36352 0 387500 -334.36352 -334.36352 0.041398898 0.024483009 0.049612528 0.050101156 -334.36352 0 387600 -334.36352 -334.36352 -0.0060060931 -0.017948104 -0.020284244 0.020214068 -334.36352 0 387690 -334.36352 -334.36352 0.0042349751 -0.0059785713 -0.023468422 0.042151919 -334.36352 0 Loop time of 21.854 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 = -334.360734976 -334.363523256 -334.363523256 Force two-norm initial, final = 0.836553 6.07824e-05 Force max component initial, final = 0.709822 5.03783e-05 Final line search alpha, max atom move = 1 5.03783e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.987 | 19.987 | 19.987 | 0.0 | 91.46 Neigh | 0.49446 | 0.49446 | 0.49446 | 0.0 | 2.26 Comm | 0.38533 | 0.38533 | 0.38533 | 0.0 | 1.76 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0017059 | 0.0017059 | 0.0017059 | 0.0 | 0.01 Other | | 0.9855 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46065 ave 46065 max 46065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46065 Ave neighs/atom = 397.112 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 : 387690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387690 -334.46133 -334.46133 -120.45274 318.89242 -40.613983 -639.63666 -334.46133 0 387700 -334.46372 -334.46372 -42.353909 -89.681498 93.082892 -130.46312 -334.46372 0 387800 -334.46439 -334.46439 -1.3638794 1.1589464 -2.9025263 -2.3480584 -334.46439 0 387900 -334.46439 -334.46439 0.20467005 0.13755005 -0.25280528 0.72926539 -334.46439 0 388000 -334.4644 -334.4644 0.56346341 -0.19844981 1.6033194 0.28552061 -334.4644 0 388100 -334.4644 -334.4644 0.30908179 0.21161493 0.22317791 0.49245254 -334.4644 0 388200 -334.4644 -334.4644 0.028764386 -0.010525876 -0.050721685 0.14754072 -334.4644 0 388300 -334.4644 -334.4644 -0.0054029266 -0.0060002971 0.014592672 -0.024801155 -334.4644 0 388400 -334.4644 -334.4644 5.2143237e-06 -0.00014064708 0.00036681401 -0.00021052396 -334.4644 0 388406 -334.4644 -334.4644 0.00055659138 0.00055547338 0.00055127588 0.00056302488 -334.4644 0 Loop time of 20.6534 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.461331749 -334.464395392 -334.464395392 Force two-norm initial, final = 0.883466 1.47699e-06 Force max component initial, final = 0.764195 6.72786e-07 Final line search alpha, max atom move = 1 6.72786e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.51 | 18.51 | 18.51 | 0.0 | 89.62 Neigh | 0.5265 | 0.5265 | 0.5265 | 0.0 | 2.55 Comm | 0.39638 | 0.39638 | 0.39638 | 0.0 | 1.92 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.0016334 | 0.0016334 | 0.0016334 | 0.0 | 0.01 Other | | 1.219 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46077 ave 46077 max 46077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46077 Ave neighs/atom = 397.216 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 : 388406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388406 -334.56013 -334.56013 -117.02116 304.28344 -36.079871 -619.26704 -334.56013 0 388500 -334.56307 -334.56307 3.104811 11.953135 -5.8629922 3.22429 -334.56307 0 388600 -334.5631 -334.5631 -3.7870011 -5.3834012 -1.7847781 -4.1928241 -334.5631 0 388700 -334.56311 -334.56311 -0.047118674 0.55805132 0.095815476 -0.79522281 -334.56311 0 388800 -334.56311 -334.56311 0.0064634091 0.12761456 0.10848041 -0.21670474 -334.56311 0 388900 -334.56311 -334.56311 -0.0017303552 -0.0051260786 0.013121258 -0.013186245 -334.56311 0 389000 -334.56311 -334.56311 0.010803187 0.0040714769 0.023985369 0.0043527161 -334.56311 0 389087 -334.56311 -334.56311 -5.7179545e-05 0.00080357652 -0.00010469733 -0.00087041783 -334.56311 0 Loop time of 19.8932 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 = -334.560127789 -334.563105449 -334.563105449 Force two-norm initial, final = 0.853078 3.18742e-06 Force max component initial, final = 0.739709 1.0399e-06 Final line search alpha, max atom move = 1 1.0399e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.111 | 18.111 | 18.111 | 0.0 | 91.04 Neigh | 0.61911 | 0.61911 | 0.61911 | 0.0 | 3.11 Comm | 0.27716 | 0.27716 | 0.27716 | 0.0 | 1.39 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0218 | 0.0218 | 0.0218 | 0.0 | 0.11 Other | | 0.864 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46093 ave 46093 max 46093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46093 Ave neighs/atom = 397.353 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 : 389087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389087 -334.65006 -334.65006 -112.05347 256.63515 -28.035196 -564.76037 -334.65006 0 389100 -334.65195 -334.65195 -22.569051 6.089995 -74.182589 0.38544109 -334.65195 0 389200 -334.65251 -334.65251 -8.1752574 -0.66505911 -18.067825 -5.7928877 -334.65251 0 389300 -334.65252 -334.65252 0.20508041 -2.3527302 -0.32671772 3.2946892 -334.65252 0 389400 -334.65252 -334.65252 0.83360606 0.080150736 2.387091 0.033576394 -334.65252 0 389500 -334.65252 -334.65252 -0.026136623 -0.070070699 -0.047644182 0.039305011 -334.65252 0 389522 -334.65252 -334.65252 0.014737919 0.059342067 -0.04739639 0.03226808 -334.65252 0 Loop time of 12.9565 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 = -334.650058702 -334.652523464 -334.652523464 Force two-norm initial, final = 0.767059 0.000126578 Force max component initial, final = 0.674464 7.0837e-05 Final line search alpha, max atom move = 1 7.0837e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.524 | 11.524 | 11.524 | 0.0 | 88.95 Neigh | 0.68954 | 0.68954 | 0.68954 | 0.0 | 5.32 Comm | 0.27368 | 0.27368 | 0.27368 | 0.0 | 2.11 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.021311 | 0.021311 | 0.021311 | 0.0 | 0.16 Other | | 0.4476 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45916 ave 45916 max 45916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45916 Ave neighs/atom = 395.828 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 : 389522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389522 -334.72374 -334.72374 -85.068192 200.90825 -8.141143 -447.97168 -334.72374 0 389600 -334.72532 -334.72532 -14.05858 -7.2510422 -3.2847966 -31.6399 -334.72532 0 389700 -334.72534 -334.72534 -3.1317098 -11.027515 0.65985101 0.97253492 -334.72534 0 389800 -334.72535 -334.72535 -1.1750418 0.63773852 -1.2615432 -2.9013206 -334.72535 0 389900 -334.72535 -334.72535 -0.020614159 0.089326243 -0.16296211 0.011793394 -334.72535 0 390000 -334.72535 -334.72535 -0.047649686 -0.041772979 -0.031452444 -0.069723634 -334.72535 0 390100 -334.72535 -334.72535 -4.2087446e-06 -8.1176009e-05 6.1831586e-05 6.7181886e-06 -334.72535 0 390155 -334.72535 -334.72535 1.6862281e-06 1.0442182e-05 2.9484523e-06 -8.33195e-06 -334.72535 0 Loop time of 18.8126 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 = -334.723736035 -334.725348575 -334.725348575 Force two-norm initial, final = 0.607704 3.96622e-08 Force max component initial, final = 0.534892 1.2464e-08 Final line search alpha, max atom move = 1 1.2464e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.346 | 16.346 | 16.346 | 0.0 | 86.89 Neigh | 1.08 | 1.08 | 1.08 | 0.0 | 5.74 Comm | 0.43898 | 0.43898 | 0.43898 | 0.0 | 2.33 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.01 Other | | 0.9456 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46135 ave 46135 max 46135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46135 Ave neighs/atom = 397.716 Neighbor list builds = 104 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 : 390155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390155 -334.77421 -334.77421 -48.59376 119.05174 27.091085 -291.92411 -334.77421 0 390200 -334.77491 -334.77491 -3.5639153 -11.000979 9.8770242 -9.5677911 -334.77491 0 390300 -334.77496 -334.77496 -3.0174096 1.4009913 -5.2724282 -5.180792 -334.77496 0 390400 -334.77496 -334.77496 -0.62214665 0.29326928 -1.3116608 -0.84804845 -334.77496 0 390500 -334.77496 -334.77496 -0.14112142 -0.32266067 -0.057756086 -0.042947493 -334.77496 0 390600 -334.77496 -334.77496 -0.0073411464 -0.014288985 0.00077811631 -0.0085125704 -334.77496 0 390667 -334.77496 -334.77496 0.0037454579 0.015769177 0.0095110668 -0.01404387 -334.77496 0 Loop time of 14.8006 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 = -334.774210101 -334.774959369 -334.774959369 Force two-norm initial, final = 0.393329 2.77319e-05 Force max component initial, final = 0.348522 1.88225e-05 Final line search alpha, max atom move = 1 1.88225e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.439 | 13.439 | 13.439 | 0.0 | 90.80 Neigh | 0.24791 | 0.24791 | 0.24791 | 0.0 | 1.67 Comm | 0.2242 | 0.2242 | 0.2242 | 0.0 | 1.51 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.021408 | 0.021408 | 0.021408 | 0.0 | 0.14 Other | | 0.8683 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 Neighbor list builds = 47 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390667 -334.7966 -334.7966 -21.870555 14.809037 48.168278 -128.58898 -334.7966 0 390700 -334.79674 -334.79674 17.662259 28.029744 0.76211868 24.194913 -334.79674 0 390800 -334.79676 -334.79676 0.87896338 -0.69242603 1.7340809 1.5952353 -334.79676 0 390900 -334.79676 -334.79676 -0.96431097 -0.21003713 -2.1976335 -0.4852623 -334.79676 0 391000 -334.79676 -334.79676 0.17763087 0.75729705 0.081866595 -0.30627104 -334.79676 0 391100 -334.79676 -334.79676 -0.19552571 0.12487097 -0.24845827 -0.46298982 -334.79676 0 391200 -334.79676 -334.79676 -0.012738233 -0.008145116 0.0030668494 -0.033136431 -334.79676 0 391300 -334.79676 -334.79676 -0.00057555857 -0.00022970824 -0.00029937229 -0.0011975952 -334.79676 0 391400 -334.79676 -334.79676 -2.1884608e-06 -3.0014276e-05 -3.3421927e-05 5.687082e-05 -334.79676 0 391465 -334.79676 -334.79676 8.6056476e-09 -2.6504058e-08 -1.9009167e-09 5.4221917e-08 -334.79676 0 Loop time of 22.5922 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 = -334.796601852 -334.796758053 -334.796758053 Force two-norm initial, final = 0.172541 7.63703e-11 Force max component initial, final = 0.153507 6.47325e-11 Final line search alpha, max atom move = 1 6.47325e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.745 | 20.745 | 20.745 | 0.0 | 91.82 Neigh | 0.26948 | 0.26948 | 0.26948 | 0.0 | 1.19 Comm | 0.32603 | 0.32603 | 0.32603 | 0.0 | 1.44 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.02205 | 0.02205 | 0.02205 | 0.0 | 0.10 Other | | 1.229 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 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 : 391465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391465 -334.78928 -334.78928 17.035307 -76.208274 71.154787 56.15941 -334.78928 0 391500 -334.78932 -334.78932 -0.87600439 -3.9089523 -0.23095429 1.5118934 -334.78932 0 391600 -334.78933 -334.78933 0.10737186 0.11808675 0.25990337 -0.055874528 -334.78933 0 391700 -334.78933 -334.78933 0.021194502 0.031142803 0.02446672 0.0079739827 -334.78933 0 391800 -334.78933 -334.78933 0.00079541539 0.00044595379 -0.0024565821 0.0043968745 -334.78933 0 391900 -334.78933 -334.78933 3.318489e-07 1.5618545e-06 -9.8410535e-07 4.1779754e-07 -334.78933 0 392000 -334.78933 -334.78933 -1.3624974e-09 -5.6745994e-09 -4.5893626e-09 6.1764697e-09 -334.78933 0 392060 -334.78933 -334.78933 4.0748517e-09 4.5104557e-09 4.2211134e-09 3.4929861e-09 -334.78933 0 Loop time of 16.6652 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.789282371 -334.789327218 -334.789327218 Force two-norm initial, final = 0.143599 9.97963e-12 Force max component initial, final = 0.0909732 5.38491e-12 Final line search alpha, max atom move = 1 5.38491e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.527 | 15.527 | 15.527 | 0.0 | 93.17 Neigh | 0.089184 | 0.089184 | 0.089184 | 0.0 | 0.54 Comm | 0.27115 | 0.27115 | 0.27115 | 0.0 | 1.63 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.01 Other | | 0.7762 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46078 ave 46078 max 46078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46078 Ave neighs/atom = 397.224 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392060 -334.75396 -334.75396 42.603991 -187.44179 91.667874 223.58588 -334.75396 0 392100 -334.75437 -334.75437 0.14877616 3.2543793 2.3833346 -5.1913854 -334.75437 0 392200 -334.7544 -334.7544 2.2059545 2.9610487 1.5866528 2.0701619 -334.7544 0 392300 -334.7544 -334.7544 -0.0256689 -0.60867738 0.4044058 0.12726488 -334.7544 0 392400 -334.7544 -334.7544 -0.0080560808 2.3501486e-05 0.0060625811 -0.030254325 -334.7544 0 392500 -334.7544 -334.7544 -4.5157522e-06 -1.9972046e-06 -1.0860778e-05 -6.8927396e-07 -334.7544 0 392600 -334.7544 -334.7544 -6.9660914e-08 -1.5804444e-06 -2.4382609e-06 3.8097226e-06 -334.7544 0 392700 -334.7544 -334.7544 -3.0252462e-07 -1.7694934e-07 -4.0859798e-07 -3.2202655e-07 -334.7544 0 392800 -334.7544 -334.7544 -4.6475988e-09 -1.2291197e-08 1.2882247e-09 -2.9398239e-09 -334.7544 0 392812 -334.7544 -334.7544 1.1947601e-09 -2.5021058e-09 -2.7570987e-09 8.8434847e-09 -334.7544 0 Loop time of 21.6924 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 = -334.753963031 -334.754399925 -334.754399925 Force two-norm initial, final = 0.3741 1.15903e-11 Force max component initial, final = 0.266911 1.05562e-11 Final line search alpha, max atom move = 1 1.05562e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.168 | 20.168 | 20.168 | 0.0 | 92.97 Neigh | 0.45722 | 0.45722 | 0.45722 | 0.0 | 2.11 Comm | 0.24303 | 0.24303 | 0.24303 | 0.0 | 1.12 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0016437 | 0.0016437 | 0.0016437 | 0.0 | 0.01 Other | | 0.822 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46091 ave 46091 max 46091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46091 Ave neighs/atom = 397.336 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 : 392812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392812 -334.69554 -334.69554 82.075987 -259.93862 119.16053 387.00605 -334.69554 0 392900 -334.69668 -334.69668 2.2662562 -0.92573888 3.8960957 3.8284117 -334.69668 0 393000 -334.69668 -334.69668 0.68954532 -1.2555449 1.1058473 2.2183336 -334.69668 0 393100 -334.69668 -334.69668 -0.024121537 0.57406525 -1.8483212 1.2018913 -334.69668 0 393200 -334.69668 -334.69668 -0.064458485 -0.020597079 -0.42289472 0.25011635 -334.69668 0 393300 -334.69668 -334.69668 0.00027749707 -0.0063372956 0.026753155 -0.019583368 -334.69668 0 393400 -334.69668 -334.69668 -1.2251436e-05 -0.0001162288 8.4962175e-05 -5.4876848e-06 -334.69668 0 393500 -334.69668 -334.69668 -2.0508023e-06 -6.6144895e-08 -4.0332599e-06 -2.0530021e-06 -334.69668 0 393600 -334.69668 -334.69668 -3.156795e-08 -2.4263281e-08 1.3785522e-09 -7.1819121e-08 -334.69668 0 393700 -334.69668 -334.69668 1.1416781e-08 -1.9016351e-08 2.4026946e-08 2.9239749e-08 -334.69668 0 393748 -334.69668 -334.69668 -2.4588726e-08 -2.8172133e-08 -2.2529656e-08 -2.306439e-08 -334.69668 0 Loop time of 26.6105 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 = -334.69554223 -334.696683071 -334.696683071 Force two-norm initial, final = 0.589862 5.13174e-11 Force max component initial, final = 0.462027 3.36463e-11 Final line search alpha, max atom move = 1 3.36463e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.077 | 24.077 | 24.077 | 0.0 | 90.48 Neigh | 0.46599 | 0.46599 | 0.46599 | 0.0 | 1.75 Comm | 0.49366 | 0.49366 | 0.49366 | 0.0 | 1.86 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0020504 | 0.0020504 | 0.0020504 | 0.0 | 0.01 Other | | 1.572 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46101 ave 46101 max 46101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46101 Ave neighs/atom = 397.422 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 : 393748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393748 -334.621 -334.621 103.36004 -311.76251 125.34816 496.49446 -334.621 0 393800 -334.62278 -334.62278 -5.9825466 10.659399 -12.892548 -15.71449 -334.62278 0 393900 -334.62283 -334.62283 0.65895508 0.89740401 0.41976079 0.65970044 -334.62283 0 394000 -334.62283 -334.62283 0.27288653 -0.11819461 0.78061064 0.15624355 -334.62283 0 394100 -334.62283 -334.62283 0.19020928 0.71208157 -0.64727979 0.50582607 -334.62283 0 394200 -334.62283 -334.62283 -0.0071817268 0.015358244 -0.038148075 0.0012446505 -334.62283 0 394300 -334.62283 -334.62283 1.4600702e-05 -2.303727e-05 2.7500308e-05 3.9339067e-05 -334.62283 0 394346 -334.62283 -334.62283 -1.5922696e-06 -7.4578944e-06 -9.2960814e-06 1.1977167e-05 -334.62283 0 Loop time of 17.2603 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 = -334.620998039 -334.622834364 -334.622834364 Force two-norm initial, final = 0.73591 2.72197e-08 Force max component initial, final = 0.592809 1.42985e-08 Final line search alpha, max atom move = 1 1.42985e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.6 | 15.6 | 15.6 | 0.0 | 90.38 Neigh | 0.62124 | 0.62124 | 0.62124 | 0.0 | 3.60 Comm | 0.28545 | 0.28545 | 0.28545 | 0.0 | 1.65 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.01 Other | | 0.7519 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46040 ave 46040 max 46040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46040 Ave neighs/atom = 396.897 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 : 394346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394346 -334.5686 -334.5686 64.92365 -8.1131019 -141.34276 344.22681 -334.5686 0 394400 -334.56942 -334.56942 4.3804242 13.309978 -3.0928996 2.9241941 -334.56942 0 394500 -334.56947 -334.56947 -3.2850611 -7.6716327 -1.1084818 -1.0750689 -334.56947 0 394600 -334.56947 -334.56947 0.20899931 0.16078776 0.15679625 0.30941393 -334.56947 0 394700 -334.56947 -334.56947 -0.0053771393 -0.002218334 -0.012323931 -0.0015891526 -334.56947 0 394800 -334.56947 -334.56947 0.00047326369 0.0030133123 0.0031983947 -0.0047919159 -334.56947 0 394822 -334.56947 -334.56947 0.00031797389 0.00072804254 -2.4345433e-05 0.00025022455 -334.56947 0 Loop time of 13.8153 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.568603315 -334.56946906 -334.56946906 Force two-norm initial, final = 0.460552 6.56753e-06 Force max component initial, final = 0.411066 1.47553e-06 Final line search alpha, max atom move = 1 1.47553e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.476 | 12.476 | 12.476 | 0.0 | 90.31 Neigh | 0.40724 | 0.40724 | 0.40724 | 0.0 | 2.95 Comm | 0.223 | 0.223 | 0.223 | 0.0 | 1.61 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.021439 | 0.021439 | 0.021439 | 0.0 | 0.16 Other | | 0.6875 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46040 ave 46040 max 46040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46040 Ave neighs/atom = 396.897 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 : 394822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394822 -334.47652 -334.47652 122.52719 -334.86785 97.321954 605.12747 -334.47652 0 394900 -334.47913 -334.47913 3.5885011 7.8489086 2.9865314 -0.069936802 -334.47913 0 395000 -334.47914 -334.47914 1.354668 2.329572 1.5573221 0.1771099 -334.47914 0 395100 -334.47914 -334.47914 0.49808832 2.1542846 0.41808618 -1.0781058 -334.47914 0 395200 -334.47915 -334.47915 -0.63918033 -1.059808 2.3343315 -3.1920645 -334.47915 0 395300 -334.47915 -334.47915 -0.041953134 -0.088984548 0.05100793 -0.087882785 -334.47915 0 395313 -334.47915 -334.47915 0.00044140807 0.00911345 0.00054947559 -0.0083387013 -334.47915 0 Loop time of 14.5353 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.476519329 -334.479145828 -334.479145828 Force two-norm initial, final = 0.860163 2.03803e-05 Force max component initial, final = 0.722697 1.08894e-05 Final line search alpha, max atom move = 1 1.08894e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.41 | 13.41 | 13.41 | 0.0 | 92.26 Neigh | 0.49117 | 0.49117 | 0.49117 | 0.0 | 3.38 Comm | 0.14924 | 0.14924 | 0.14924 | 0.0 | 1.03 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.01 Other | | 0.4837 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46002 ave 46002 max 46002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46002 Ave neighs/atom = 396.569 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 : 395313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395313 -334.3861 -334.3861 121.82507 -332.78739 88.229002 610.0336 -334.3861 0 395400 -334.38868 -334.38868 40.780677 51.234089 10.713335 60.394605 -334.38868 0 395500 -334.38871 -334.38871 -1.530224 1.6272585 -2.067844 -4.1500864 -334.38871 0 395600 -334.38871 -334.38871 -0.07667589 -0.23800444 -0.43606572 0.44404249 -334.38871 0 395700 -334.38871 -334.38871 -0.15965578 -0.20561857 -0.23742288 -0.035925886 -334.38871 0 395800 -334.38871 -334.38871 -0.0022649161 -0.002403018 -0.0011814794 -0.0032102511 -334.38871 0 395811 -334.38871 -334.38871 -0.0007010867 0.00050175164 -0.0024227337 -0.0001822781 -334.38871 0 Loop time of 14.8609 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.386099079 -334.388706264 -334.388706264 Force two-norm initial, final = 0.862861 2.99369e-06 Force max component initial, final = 0.728691 2.89415e-06 Final line search alpha, max atom move = 1 2.89415e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.918 | 12.918 | 12.918 | 0.0 | 86.92 Neigh | 0.89204 | 0.89204 | 0.89204 | 0.0 | 6.00 Comm | 0.23724 | 0.23724 | 0.23724 | 0.0 | 1.60 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.01 Other | | 0.8128 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45974 ave 45974 max 45974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45974 Ave neighs/atom = 396.328 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395811 -334.30164 -334.30164 113.4887 -322.01153 85.933927 576.5437 -334.30164 0 395900 -334.30389 -334.30389 -5.6050334 -3.0768414 -5.2892216 -8.4490374 -334.30389 0 396000 -334.30391 -334.30391 -3.5092515 -4.0643093 0.66521508 -7.1286604 -334.30391 0 396100 -334.30392 -334.30392 -0.98007598 3.5156103 -4.6795772 -1.7762611 -334.30392 0 396200 -334.30393 -334.30393 0.062208647 -0.74544122 1.7543789 -0.82231178 -334.30393 0 396300 -334.30393 -334.30393 -0.0053598943 0.075282586 0.0085104705 -0.099872739 -334.30393 0 396400 -334.30393 -334.30393 7.9686904e-05 -0.00095761374 0.000473644 0.00072303046 -334.30393 0 396430 -334.30393 -334.30393 -4.8231323e-05 -9.4412631e-05 -0.00023999106 0.00018970972 -334.30393 0 Loop time of 18.1791 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.301643575 -334.303926139 -334.303926139 Force two-norm initial, final = 0.819794 4.27714e-07 Force max component initial, final = 0.688816 2.86741e-07 Final line search alpha, max atom move = 1 2.86741e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.137 | 16.137 | 16.137 | 0.0 | 88.77 Neigh | 0.74242 | 0.74242 | 0.74242 | 0.0 | 4.08 Comm | 0.234 | 0.234 | 0.234 | 0.0 | 1.29 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.0013356 | 0.0013356 | 0.0013356 | 0.0 | 0.01 Other | | 1.064 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45934 ave 45934 max 45934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45934 Ave neighs/atom = 395.983 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 : 396430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396430 -334.22769 -334.22769 103.99249 -273.30017 76.31561 508.96203 -334.22769 0 396500 -334.22944 -334.22944 -12.406267 -26.214911 2.7351378 -13.739027 -334.22944 0 396600 -334.22946 -334.22946 0.036474814 -0.39902434 0.002783388 0.50566539 -334.22946 0 396700 -334.22946 -334.22946 0.067471317 0.0044966736 0.23650854 -0.038591265 -334.22946 0 396776 -334.22946 -334.22946 0.00047717689 0.0033440011 0.0046891627 -0.0066016332 -334.22946 0 Loop time of 10.1107 on 1 procs for 346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.227688754 -334.229461026 -334.229461026 Force two-norm initial, final = 0.717665 1.96215e-05 Force max component initial, final = 0.608184 7.88773e-06 Final line search alpha, max atom move = 1 7.88773e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2042 | 9.2042 | 9.2042 | 0.0 | 91.03 Neigh | 0.2927 | 0.2927 | 0.2927 | 0.0 | 2.89 Comm | 0.26043 | 0.26043 | 0.26043 | 0.0 | 2.58 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.01 Other | | 0.3525 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45916 ave 45916 max 45916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45916 Ave neighs/atom = 395.828 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 : 396776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396776 -334.16761 -334.16761 70.864264 -240.53409 47.189923 405.93696 -334.16761 0 396800 -334.16862 -334.16862 7.684645 -38.862401 46.514984 15.401352 -334.16862 0 396900 -334.16874 -334.16874 -0.056531546 0.1135119 -0.81525277 0.53214623 -334.16874 0 397000 -334.16874 -334.16874 -0.44695351 1.0776523 -1.2037611 -1.2147517 -334.16874 0 397100 -334.16874 -334.16874 0.024436184 0.13555964 -0.095218509 0.032967426 -334.16874 0 397200 -334.16874 -334.16874 0.0076960932 0.017860385 0.0071590357 -0.0019311411 -334.16874 0 397300 -334.16874 -334.16874 0.011713527 0.010408618 0.0083682612 0.016363701 -334.16874 0 397400 -334.16874 -334.16874 3.1879739e-06 1.1519708e-05 -6.239178e-05 6.0435993e-05 -334.16874 0 397480 -334.16874 -334.16874 1.0075197e-05 -0.00012400514 7.0894339e-05 8.3336389e-05 -334.16874 0 Loop time of 20.0986 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 = -334.167610457 -334.168744598 -334.168744598 Force two-norm initial, final = 0.583871 2.12346e-07 Force max component initial, final = 0.485159 1.4825e-07 Final line search alpha, max atom move = 1 1.4825e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.476 | 18.476 | 18.476 | 0.0 | 91.92 Neigh | 0.42828 | 0.42828 | 0.42828 | 0.0 | 2.13 Comm | 0.28076 | 0.28076 | 0.28076 | 0.0 | 1.40 Output | 0.020702 | 0.020702 | 0.020702 | 0.0 | 0.10 Modify | 0.017773 | 0.017773 | 0.017773 | 0.0 | 0.09 Other | | 0.8755 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45896 ave 45896 max 45896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45896 Ave neighs/atom = 395.655 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 : 397480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397480 -334.12373 -334.12373 66.827931 -172.67175 44.052403 329.10314 -334.12373 0 397500 -334.1243 -334.1243 45.014256 -8.2235062 79.407258 63.859016 -334.1243 0 397600 -334.12438 -334.12438 -3.6978296 -4.5330794 -2.0545799 -4.5058294 -334.12438 0 397700 -334.12438 -334.12438 -0.48781422 0.87282894 -3.0074543 0.67118269 -334.12438 0 397800 -334.12438 -334.12438 0.37200208 -0.15925345 0.41214318 0.86311651 -334.12438 0 397900 -334.12438 -334.12438 -0.045267168 -0.07977771 0.082721941 -0.13874573 -334.12438 0 398000 -334.12438 -334.12438 -0.19176687 -0.22936674 -0.20678346 -0.1391504 -334.12438 0 398100 -334.12438 -334.12438 0.069117413 0.060776314 0.13309171 0.013484214 -334.12438 0 398200 -334.12438 -334.12438 -0.0054925138 0.072014087 0.050532792 -0.13902442 -334.12438 0 398300 -334.12438 -334.12438 -0.00062673415 0.0010201959 0.0016150639 -0.0045154622 -334.12438 0 398400 -334.12438 -334.12438 -3.9157888e-06 1.0658121e-05 -6.7218335e-06 -1.5683654e-05 -334.12438 0 398407 -334.12438 -334.12438 1.0054793e-06 3.27866e-07 -3.287406e-06 5.975978e-06 -334.12438 0 Loop time of 26.1452 on 1 procs for 927 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.123728618 -334.124380512 -334.124380512 Force two-norm initial, final = 0.459167 1.49568e-08 Force max component initial, final = 0.393377 7.1426e-09 Final line search alpha, max atom move = 1 7.1426e-09 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.157 | 24.157 | 24.157 | 0.0 | 92.40 Neigh | 0.31323 | 0.31323 | 0.31323 | 0.0 | 1.20 Comm | 0.3246 | 0.3246 | 0.3246 | 0.0 | 1.24 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.02242 | 0.02242 | 0.02242 | 0.0 | 0.09 Other | | 1.327 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45888 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45888 Ave neighs/atom = 395.586 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 : 398407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398407 -334.09769 -334.09769 28.090149 -109.81573 21.580225 172.50595 -334.09769 0 398500 -334.09791 -334.09791 2.4467835 5.9133123 -1.3721979 2.7992363 -334.09791 0 398600 -334.09791 -334.09791 -0.30584618 -0.87306387 -0.66120567 0.61673099 -334.09791 0 398700 -334.09791 -334.09791 0.024030873 0.41749606 -0.4854361 0.14003266 -334.09791 0 398800 -334.09791 -334.09791 -0.0059790548 -0.027841174 0.047635425 -0.037731415 -334.09791 0 398900 -334.09791 -334.09791 0.017248637 0.047923843 0.040180077 -0.03635801 -334.09791 0 399000 -334.09791 -334.09791 -0.04308204 -0.024629939 -0.061814797 -0.042801384 -334.09791 0 399100 -334.09791 -334.09791 0.00063024642 0.0061128373 -0.018010196 0.013788098 -334.09791 0 399200 -334.09791 -334.09791 8.2708424e-06 -4.427247e-05 -8.5534469e-06 7.7638444e-05 -334.09791 0 399300 -334.09791 -334.09791 -4.9390366e-08 6.9716715e-07 7.5568626e-07 -1.6010245e-06 -334.09791 0 399400 -334.09791 -334.09791 7.548581e-09 -6.2953216e-08 6.2781915e-08 2.2817044e-08 -334.09791 0 399431 -334.09791 -334.09791 -1.3004521e-11 -4.0439591e-09 3.7350348e-09 2.6991078e-10 -334.09791 0 Loop time of 28.9806 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.097691979 -334.097913576 -334.097913576 Force two-norm initial, final = 0.253259 1.33044e-11 Force max component initial, final = 0.206219 4.83495e-12 Final line search alpha, max atom move = 1 4.83495e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.899 | 26.899 | 26.899 | 0.0 | 92.82 Neigh | 0.135 | 0.135 | 0.135 | 0.0 | 0.47 Comm | 0.5112 | 0.5112 | 0.5112 | 0.0 | 1.76 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.0022318 | 0.0022318 | 0.0022318 | 0.0 | 0.01 Other | | 1.432 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45912 ave 45912 max 45912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45912 Ave neighs/atom = 395.793 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 : 399431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399431 -334.09038 -334.09038 -1.8378415 -43.098436 0.10951402 37.475397 -334.09038 0 399500 -334.0904 -334.0904 -0.57402498 2.3352059 1.2029208 -5.2602016 -334.0904 0 399600 -334.0904 -334.0904 -0.41079186 -0.95225128 0.53479709 -0.81492139 -334.0904 0 399700 -334.0904 -334.0904 -0.0090116039 -0.022809171 -0.008318396 0.004092755 -334.0904 0 399800 -334.0904 -334.0904 -4.5424095e-06 -0.0015899234 0.0014243072 0.000151989 -334.0904 0 399900 -334.0904 -334.0904 -9.0983526e-08 -3.3401533e-08 -1.2178131e-07 -1.1776774e-07 -334.0904 0 399914 -334.0904 -334.0904 5.3485634e-07 -3.562046e-06 3.7878027e-06 1.3788123e-06 -334.0904 0 Loop time of 13.6413 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 = -334.090377362 -334.090402953 -334.090402953 Force two-norm initial, final = 0.0713533 6.49736e-09 Force max component initial, final = 0.0515245 4.52831e-09 Final line search alpha, max atom move = 1 4.52831e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.867 | 12.867 | 12.867 | 0.0 | 94.32 Neigh | 0.10138 | 0.10138 | 0.10138 | 0.0 | 0.74 Comm | 0.16133 | 0.16133 | 0.16133 | 0.0 | 1.18 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.01 Other | | 0.5103 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45916 ave 45916 max 45916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45916 Ave neighs/atom = 395.828 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399914 -334.1019 -334.1019 -31.462368 30.191399 -24.30307 -100.27543 -334.1019 0 400000 -334.10195 -334.10195 -0.27381609 1.0380488 -1.2416654 -0.61783158 -334.10195 0 400100 -334.10196 -334.10196 -0.018431693 -0.0056684448 -0.026273284 -0.023353351 -334.10196 0 400200 -334.10196 -334.10196 0.089347627 0.013449561 0.13847345 0.11611987 -334.10196 0 400257 -334.10196 -334.10196 0.010465966 0.016409117 0.030450666 -0.015461886 -334.10196 0 Loop time of 9.82216 on 1 procs for 343 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.101895078 -334.10195533 -334.10195533 Force two-norm initial, final = 0.132056 5.01698e-05 Force max component initial, final = 0.11988 3.6403e-05 Final line search alpha, max atom move = 1 3.6403e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0157 | 9.0157 | 9.0157 | 0.0 | 91.79 Neigh | 0.16243 | 0.16243 | 0.16243 | 0.0 | 1.65 Comm | 0.18837 | 0.18837 | 0.18837 | 0.0 | 1.92 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.01 Other | | 0.4548 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45948 ave 45948 max 45948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45948 Ave neighs/atom = 396.103 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 : 400257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400257 -334.13198 -334.13198 -45.12609 113.42594 -36.666365 -212.13785 -334.13198 0 400300 -334.13228 -334.13228 3.1129435 2.6390294 3.6610608 3.0387402 -334.13228 0 400400 -334.13229 -334.13229 1.1788532 -0.65672575 0.1337679 4.0595173 -334.13229 0 400500 -334.1323 -334.1323 0.11564295 -1.4260876 1.8652131 -0.092196597 -334.1323 0 400600 -334.1323 -334.1323 0.21848607 0.32859662 0.75027788 -0.42341631 -334.1323 0 400700 -334.1323 -334.1323 0.022283993 -0.011601774 0.18386936 -0.1054156 -334.1323 0 400800 -334.1323 -334.1323 0.0088138875 0.0091224842 0.044036867 -0.026717689 -334.1323 0 400900 -334.1323 -334.1323 -0.0133519 -0.012654169 0.0061858644 -0.033587396 -334.1323 0 400971 -334.1323 -334.1323 -0.0012821922 0.0074438118 -0.0053804346 -0.0059099538 -334.1323 0 Loop time of 20.2179 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.131983588 -334.132295648 -334.132295648 Force two-norm initial, final = 0.299348 2.10087e-05 Force max component initial, final = 0.2536 8.89719e-06 Final line search alpha, max atom move = 1 8.89719e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.821 | 18.821 | 18.821 | 0.0 | 93.09 Neigh | 0.31431 | 0.31431 | 0.31431 | 0.0 | 1.55 Comm | 0.27105 | 0.27105 | 0.27105 | 0.0 | 1.34 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.0015507 | 0.0015507 | 0.0015507 | 0.0 | 0.01 Other | | 0.8092 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45957 ave 45957 max 45957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45957 Ave neighs/atom = 396.181 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 : 400971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400971 -334.17966 -334.17966 -74.349138 177.33575 -49.051891 -351.33127 -334.17966 0 401000 -334.18031 -334.18031 -31.016788 -46.850833 -1.7712207 -44.428309 -334.18031 0 401100 -334.18042 -334.18042 -3.4122428 -10.837984 -2.6290055 3.2302609 -334.18042 0 401200 -334.18043 -334.18043 -1.2993861 -2.8063968 -1.672422 0.58066035 -334.18043 0 401300 -334.18043 -334.18043 -0.026711371 0.0080806795 -0.062831214 -0.025383579 -334.18043 0 401400 -334.18043 -334.18043 -0.0027586337 0.001062589 -0.01545798 0.0061194896 -334.18043 0 401500 -334.18043 -334.18043 -3.4953299e-05 4.8097002e-06 -0.00010487118 -4.7984115e-06 -334.18043 0 401600 -334.18043 -334.18043 -6.6558512e-08 5.8387931e-07 -5.28178e-07 -2.5537684e-07 -334.18043 0 401643 -334.18043 -334.18043 9.6132897e-08 1.4150717e-07 5.9288824e-08 8.7602696e-08 -334.18043 0 Loop time of 19.8117 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 = -334.179662845 -334.180427526 -334.180427526 Force two-norm initial, final = 0.486637 3.2055e-10 Force max component initial, final = 0.419963 1.69107e-10 Final line search alpha, max atom move = 1 1.69107e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.744 | 17.744 | 17.744 | 0.0 | 89.56 Neigh | 0.95415 | 0.95415 | 0.95415 | 0.0 | 4.82 Comm | 0.32008 | 0.32008 | 0.32008 | 0.0 | 1.62 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 0.01 Other | | 0.7916 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45990 ave 45990 max 45990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45990 Ave neighs/atom = 396.466 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401643 -334.24314 -334.24314 -78.343584 242.8172 -50.440754 -427.4072 -334.24314 0 401700 -334.24435 -334.24435 -0.89139303 16.635318 -5.3073935 -14.002104 -334.24435 0 401800 -334.24441 -334.24441 0.5331074 2.6510977 1.0534321 -2.1052075 -334.24441 0 401900 -334.24441 -334.24441 -0.59276377 -2.0913357 -0.42316664 0.73621103 -334.24441 0 402000 -334.24441 -334.24441 0.036326376 0.062421935 0.019318644 0.02723855 -334.24441 0 402096 -334.24441 -334.24441 0.0002159336 0.00012296809 0.00015036967 0.00037446303 -334.24441 0 Loop time of 13.4985 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 = -334.243135148 -334.2444072 -334.2444072 Force two-norm initial, final = 0.607805 9.42538e-07 Force max component initial, final = 0.510838 4.47607e-07 Final line search alpha, max atom move = 1 4.47607e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.635 | 11.635 | 11.635 | 0.0 | 86.20 Neigh | 0.90657 | 0.90657 | 0.90657 | 0.0 | 6.72 Comm | 0.28873 | 0.28873 | 0.28873 | 0.0 | 2.14 Output | 0.016514 | 0.016514 | 0.016514 | 0.0 | 0.12 Modify | 0.017304 | 0.017304 | 0.017304 | 0.0 | 0.13 Other | | 0.6341 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46021 ave 46021 max 46021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46021 Ave neighs/atom = 396.733 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 : 402096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402096 -334.31992 -334.31992 -105.00255 271.30708 -76.533599 -509.78114 -334.31992 0 402100 -334.32102 -334.32102 226.92947 361.64241 87.676255 231.46974 -334.32102 0 402200 -334.32176 -334.32176 -1.5227149 7.421083 -15.293327 3.3040992 -334.32176 0 402300 -334.32176 -334.32176 -0.82552888 -0.42910813 -0.45934664 -1.5881319 -334.32176 0 402400 -334.32176 -334.32176 -1.0375054 -1.2058177 -0.53164245 -1.3750561 -334.32176 0 402500 -334.32176 -334.32176 -0.10804624 -0.11521598 -0.13048811 -0.07843461 -334.32176 0 402600 -334.32176 -334.32176 -0.00019847789 -0.011102752 -0.023553369 0.034060687 -334.32176 0 402700 -334.32176 -334.32176 0.00061560453 -0.0020533195 0.00057919879 0.0033209343 -334.32176 0 402800 -334.32176 -334.32176 -0.00017126523 -0.0046602611 0.0011158253 0.0030306402 -334.32176 0 402900 -334.32176 -334.32176 -5.4225726e-09 -1.3089592e-08 -4.1638035e-08 3.8459909e-08 -334.32176 0 402960 -334.32176 -334.32176 6.9586911e-09 1.4013263e-08 -6.9224305e-09 1.378524e-08 -334.32176 0 Loop time of 24.9708 on 1 procs for 864 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.319924041 -334.321759345 -334.321759345 Force two-norm initial, final = 0.717148 3.70038e-11 Force max component initial, final = 0.609207 1.67397e-11 Final line search alpha, max atom move = 1 1.67397e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.43 | 22.43 | 22.43 | 0.0 | 89.82 Neigh | 0.6338 | 0.6338 | 0.6338 | 0.0 | 2.54 Comm | 0.5114 | 0.5114 | 0.5114 | 0.0 | 2.05 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0018668 | 0.0018668 | 0.0018668 | 0.0 | 0.01 Other | | 1.394 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46033 ave 46033 max 46033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46033 Ave neighs/atom = 396.836 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 : 402960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402960 -334.40621 -334.40621 -108.99726 316.91312 -84.862421 -559.04249 -334.40621 0 403000 -334.40827 -334.40827 13.087845 16.972442 1.9846832 20.30641 -334.40827 0 403100 -334.4085 -334.4085 -2.7460125 -1.5245699 5.3493918 -12.062859 -334.4085 0 403200 -334.40851 -334.40851 0.17605068 0.49027821 0.38861272 -0.3507389 -334.40851 0 403300 -334.40851 -334.40851 -0.023008796 -0.76612769 -0.23038181 0.92748311 -334.40851 0 403400 -334.40851 -334.40851 -0.017027409 -0.018447436 -0.016734812 -0.015899979 -334.40851 0 403437 -334.40851 -334.40851 -0.063715171 -0.043093917 -0.047879641 -0.10017196 -334.40851 0 Loop time of 14.5797 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.40621451 -334.408511932 -334.408511932 Force two-norm initial, final = 0.797902 0.00014306 Force max component initial, final = 0.667959 0.000119706 Final line search alpha, max atom move = 1 0.000119706 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.661 | 12.661 | 12.661 | 0.0 | 86.84 Neigh | 1.0303 | 1.0303 | 1.0303 | 0.0 | 7.07 Comm | 0.1803 | 0.1803 | 0.1803 | 0.0 | 1.24 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.01 Other | | 0.7067 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46077 ave 46077 max 46077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46077 Ave neighs/atom = 397.216 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 : 403437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403437 -334.49725 -334.49725 -108.75936 331.5368 -83.779551 -574.03532 -334.49725 0 403500 -334.49966 -334.49966 -26.633504 -30.639836 -48.655767 -0.60490964 -334.49966 0 403600 -334.49976 -334.49976 0.10773431 -0.18100708 0.18408899 0.32012101 -334.49976 0 403700 -334.49976 -334.49976 -2.3338356 -1.5605183 -3.2643176 -2.1766711 -334.49976 0 403800 -334.49976 -334.49976 0.0036082533 0.0068660379 0.00075942888 0.0031992931 -334.49976 0 403865 -334.49976 -334.49976 7.7665067e-05 0.0010217717 -0.00069037398 -9.8402484e-05 -334.49976 0 Loop time of 12.7048 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 = -334.497245062 -334.499755901 -334.499755901 Force two-norm initial, final = 0.822981 1.54194e-06 Force max component initial, final = 0.685748 1.22004e-06 Final line search alpha, max atom move = 1 1.22004e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.447 | 11.447 | 11.447 | 0.0 | 90.10 Neigh | 0.55756 | 0.55756 | 0.55756 | 0.0 | 4.39 Comm | 0.18377 | 0.18377 | 0.18377 | 0.0 | 1.45 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.01 Other | | 0.5149 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46113 ave 46113 max 46113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46113 Ave neighs/atom = 397.526 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 : 403865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403865 -334.58679 -334.58679 -109.08086 323.08598 -84.810426 -565.51813 -334.58679 0 403900 -334.58912 -334.58912 -16.185176 -13.53114 -31.147579 -3.8768091 -334.58912 0 404000 -334.58927 -334.58927 -2.2578416 -5.9673833 -4.8983258 4.0921842 -334.58927 0 404100 -334.58927 -334.58927 0.2256111 -1.692116 -0.46906603 2.8380153 -334.58927 0 404200 -334.58927 -334.58927 0.045727192 0.9353606 -0.22446506 -0.57371396 -334.58927 0 404300 -334.58927 -334.58927 -0.052230046 -0.0053142515 -0.15491821 0.0035423268 -334.58927 0 404400 -334.58927 -334.58927 -0.00052347241 -0.014885799 0.018118031 -0.0048026493 -334.58927 0 404500 -334.58927 -334.58927 0.0028169877 0.0037206237 0.0031835651 0.0015467742 -334.58927 0 404600 -334.58927 -334.58927 4.3087393e-05 8.6345331e-05 9.4317201e-06 3.3485128e-05 -334.58927 0 404700 -334.58927 -334.58927 -5.0801834e-10 -1.2245376e-09 -7.0421857e-10 4.0470111e-10 -334.58927 0 404800 -334.58927 -334.58927 1.6676558e-09 1.1843536e-09 -2.4322059e-09 6.2508197e-09 -334.58927 0 404829 -334.58927 -334.58927 -8.284855e-09 -1.1260019e-08 -1.3721175e-08 1.2662846e-10 -334.58927 0 Loop time of 27.6999 on 1 procs for 964 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.586791769 -334.589269498 -334.589269498 Force two-norm initial, final = 0.808716 2.15947e-11 Force max component initial, final = 0.675455 1.63879e-11 Final line search alpha, max atom move = 1 1.63879e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.892 | 24.892 | 24.892 | 0.0 | 89.86 Neigh | 0.72882 | 0.72882 | 0.72882 | 0.0 | 2.63 Comm | 0.51885 | 0.51885 | 0.51885 | 0.0 | 1.87 Output | 0.020792 | 0.020792 | 0.020792 | 0.0 | 0.08 Modify | 0.0021102 | 0.0021102 | 0.0021102 | 0.0 | 0.01 Other | | 1.538 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46125 ave 46125 max 46125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46125 Ave neighs/atom = 397.629 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 : 404829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404829 -334.66816 -334.66816 -99.992589 298.72229 -79.468003 -519.23206 -334.66816 0 404900 -334.67015 -334.67015 -1.1360047 7.9302638 10.385844 -21.724122 -334.67015 0 405000 -334.67021 -334.67021 -0.3487712 -4.2154857 4.2491098 -1.0799377 -334.67021 0 405100 -334.67021 -334.67021 0.92310023 0.46594307 0.57538964 1.727968 -334.67021 0 405200 -334.67021 -334.67021 0.17890075 0.29504559 -0.013187546 0.2548442 -334.67021 0 405300 -334.67021 -334.67021 0.077052827 0.075411157 0.20308186 -0.047334534 -334.67021 0 405400 -334.67021 -334.67021 0.0091134779 -0.014022621 0.078746482 -0.037383427 -334.67021 0 405500 -334.67021 -334.67021 0.012802202 0.050770564 0.03026236 -0.042626318 -334.67021 0 405600 -334.67021 -334.67021 0.0049979837 0.0083405714 0.0024912896 0.00416209 -334.67021 0 405700 -334.67021 -334.67021 1.1802593e-05 -9.6870797e-05 -6.4042144e-05 0.00019632072 -334.67021 0 405800 -334.67021 -334.67021 2.8326212e-07 6.8303054e-07 -7.1637495e-08 2.3839333e-07 -334.67021 0 405900 -334.67021 -334.67021 1.0331453e-10 -2.7908427e-09 6.7475781e-09 -3.6467918e-09 -334.67021 0 405945 -334.67021 -334.67021 -4.7190144e-09 -6.0314592e-09 -3.1559384e-09 -4.9696458e-09 -334.67021 0 Loop time of 32.0452 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 = -334.668161182 -334.670211704 -334.670211704 Force two-norm initial, final = 0.743199 1.27674e-11 Force max component initial, final = 0.62006 7.19939e-12 Final line search alpha, max atom move = 1 7.19939e-12 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.9 | 28.9 | 28.9 | 0.0 | 90.19 Neigh | 0.55503 | 0.55503 | 0.55503 | 0.0 | 1.73 Comm | 0.70153 | 0.70153 | 0.70153 | 0.0 | 2.19 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.0023651 | 0.0023651 | 0.0023651 | 0.0 | 0.01 Other | | 1.885 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46150 ave 46150 max 46150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46150 Ave neighs/atom = 397.845 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 : 405945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405945 -334.73379 -334.73379 -85.492259 233.5892 -68.447859 -421.61812 -334.73379 0 406000 -334.73511 -334.73511 -10.450242 28.367419 -29.856131 -29.862013 -334.73511 0 406100 -334.73517 -334.73517 -0.52490926 1.7710447 0.13663586 -3.4824083 -334.73517 0 406200 -334.73517 -334.73517 -0.29382251 0.65376036 -2.073135 0.53790709 -334.73517 0 406300 -334.73517 -334.73517 0.075967066 0.073686473 0.074596636 0.07961809 -334.73517 0 406301 -334.73517 -334.73517 -0.00093593809 -0.0019383008 -0.0017475815 0.00087806804 -334.73517 0 Loop time of 10.5786 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.733789318 -334.735169786 -334.735169786 Force two-norm initial, final = 0.598897 1.8305e-05 Force max component initial, final = 0.503413 4.01013e-06 Final line search alpha, max atom move = 1 4.01013e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2086 | 9.2086 | 9.2086 | 0.0 | 87.05 Neigh | 0.71519 | 0.71519 | 0.71519 | 0.0 | 6.76 Comm | 0.21383 | 0.21383 | 0.21383 | 0.0 | 2.02 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.01 Other | | 0.4401 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46163 ave 46163 max 46163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46163 Ave neighs/atom = 397.957 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 : 406301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406301 -334.77693 -334.77693 -44.57675 168.64024 -46.508451 -255.86204 -334.77693 0 406400 -334.77749 -334.77749 -2.5262395 -8.8910197 3.737313 -2.4250119 -334.77749 0 406500 -334.7775 -334.7775 -0.47712429 -0.38549405 -0.43572344 -0.61015539 -334.7775 0 406600 -334.7775 -334.7775 0.039029806 0.028395349 0.052530561 0.036163508 -334.7775 0 406700 -334.7775 -334.7775 0.050778133 0.070257085 0.076939413 0.0051379 -334.7775 0 406800 -334.7775 -334.7775 -4.203794e-06 -8.1675224e-05 6.7474427e-05 1.5894156e-06 -334.7775 0 406900 -334.7775 -334.7775 5.5452126e-09 -1.7415383e-07 1.857331e-07 5.0563687e-09 -334.7775 0 406950 -334.7775 -334.7775 -1.0021659e-08 -8.9147606e-09 -2.6007077e-08 4.8568595e-09 -334.7775 0 Loop time of 18.4842 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 = -334.776928148 -334.777497859 -334.777497859 Force two-norm initial, final = 0.381903 7.81025e-11 Force max component initial, final = 0.305459 3.10486e-11 Final line search alpha, max atom move = 1 3.10486e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.925 | 16.925 | 16.925 | 0.0 | 91.56 Neigh | 0.34056 | 0.34056 | 0.34056 | 0.0 | 1.84 Comm | 0.30198 | 0.30198 | 0.30198 | 0.0 | 1.63 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0014367 | 0.0014367 | 0.0014367 | 0.0 | 0.01 Other | | 0.9154 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46104 ave 46104 max 46104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46104 Ave neighs/atom = 397.448 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 : 406950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406950 -334.79228 -334.79228 -14.853102 64.074266 -21.973787 -86.659786 -334.79228 0 407000 -334.79237 -334.79237 -2.3130229 -1.8083951 -1.6718447 -3.458829 -334.79237 0 407100 -334.79237 -334.79237 -0.19144799 -0.45188625 0.69170378 -0.81416149 -334.79237 0 407200 -334.79238 -334.79238 0.67867754 0.46131338 1.0521999 0.5225193 -334.79238 0 407300 -334.79238 -334.79238 -0.21735007 0.0073067457 -0.18425295 -0.47510401 -334.79238 0 407400 -334.79238 -334.79238 -0.076896948 -0.038918579 -0.11940946 -0.072362802 -334.79238 0 407500 -334.79238 -334.79238 -0.00050588094 -0.0033897412 0.00049205278 0.0013800456 -334.79238 0 407600 -334.79238 -334.79238 -0.00023660488 -0.0004094915 -1.3358163e-05 -0.00028696497 -334.79238 0 407700 -334.79238 -334.79238 -1.6043177e-07 3.5256711e-07 -1.0265077e-06 1.9264528e-07 -334.79238 0 407800 -334.79238 -334.79238 1.0469373e-08 5.1857277e-08 7.3598812e-09 -2.7809038e-08 -334.79238 0 407826 -334.79238 -334.79238 -1.4310363e-09 7.298992e-10 -5.491669e-10 -4.4738412e-09 -334.79238 0 Loop time of 24.7538 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 = -334.792284238 -334.792375415 -334.792375415 Force two-norm initial, final = 0.136627 1.19203e-11 Force max component initial, final = 0.103451 5.34088e-12 Final line search alpha, max atom move = 1 5.34088e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.022 | 23.022 | 23.022 | 0.0 | 93.00 Neigh | 0.1981 | 0.1981 | 0.1981 | 0.0 | 0.80 Comm | 0.34337 | 0.34337 | 0.34337 | 0.0 | 1.39 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.0018811 | 0.0018811 | 0.0018811 | 0.0 | 0.01 Other | | 1.188 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46134 ave 46134 max 46134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46134 Ave neighs/atom = 397.707 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 : 407826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407826 -334.77789 -334.77789 25.987268 -32.297214 9.3767567 100.88226 -334.77789 0 407900 -334.77798 -334.77798 -3.2930767 -3.7214529 -0.022884607 -6.1348926 -334.77798 0 408000 -334.77798 -334.77798 1.9103442 1.8537024 2.7361785 1.1411516 -334.77798 0 408100 -334.77798 -334.77798 -0.1528712 -0.61728449 -0.087747662 0.24641856 -334.77798 0 408200 -334.77798 -334.77798 0.1202918 0.12407066 0.13971556 0.097089185 -334.77798 0 408300 -334.77798 -334.77798 4.6690352e-06 -2.8663702e-06 2.8933973e-05 -1.2060497e-05 -334.77798 0 408400 -334.77798 -334.77798 2.4511755e-07 3.0845783e-06 -2.2744836e-06 -7.4742034e-08 -334.77798 0 408445 -334.77798 -334.77798 -1.872172e-07 -2.2981808e-07 -4.1372053e-07 8.1886998e-08 -334.77798 0 Loop time of 17.5863 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 = -334.777888343 -334.77798242 -334.77798242 Force two-norm initial, final = 0.132515 5.75025e-10 Force max component initial, final = 0.120427 4.93882e-10 Final line search alpha, max atom move = 1 4.93882e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.142 | 16.142 | 16.142 | 0.0 | 91.79 Neigh | 0.21006 | 0.21006 | 0.21006 | 0.0 | 1.19 Comm | 0.21002 | 0.21002 | 0.21002 | 0.0 | 1.19 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.001344 | 0.001344 | 0.001344 | 0.0 | 0.01 Other | | 1.023 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 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 : 408445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408445 -334.7352 -334.7352 57.137499 -133.30858 28.864053 275.85702 -334.7352 0 408500 -334.73577 -334.73577 0.13715477 0.27318401 -0.69031376 0.82859406 -334.73577 0 408600 -334.73579 -334.73579 0.42061661 -1.2946335 1.259647 1.2968364 -334.73579 0 408700 -334.73579 -334.73579 -0.032448296 -0.084840513 0.7450516 -0.75755597 -334.73579 0 408800 -334.73579 -334.73579 0.20065099 0.22743195 0.25111747 0.12340354 -334.73579 0 408900 -334.73579 -334.73579 -0.050511534 -0.065970067 -0.037235716 -0.048328819 -334.73579 0 409000 -334.73579 -334.73579 -5.1672413e-05 -0.00090457244 0.0018528455 -0.0011032903 -334.73579 0 409030 -334.73579 -334.73579 -6.6750993e-05 -7.57028e-05 -0.00057641226 0.00045186208 -334.73579 0 Loop time of 16.8315 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 = -334.735196175 -334.73579119 -334.73579119 Force two-norm initial, final = 0.38018 9.7391e-07 Force max component initial, final = 0.329312 6.88124e-07 Final line search alpha, max atom move = 1 6.88124e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.836 | 15.836 | 15.836 | 0.0 | 94.09 Neigh | 0.36508 | 0.36508 | 0.36508 | 0.0 | 2.17 Comm | 0.20474 | 0.20474 | 0.20474 | 0.0 | 1.22 Output | 0.020656 | 0.020656 | 0.020656 | 0.0 | 0.12 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.01 Other | | 0.4038 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46126 ave 46126 max 46126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46126 Ave neighs/atom = 397.638 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 : 409030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409030 -334.66884 -334.66884 90.513491 -222.00715 58.802016 434.74561 -334.66884 0 409100 -334.67025 -334.67025 12.45416 13.210847 8.7649437 15.386689 -334.67025 0 409200 -334.67028 -334.67028 0.22093999 -1.1342052 2.0157333 -0.21870812 -334.67028 0 409300 -334.67028 -334.67028 -1.2590005 0.31153307 -2.7317947 -1.3567398 -334.67028 0 409400 -334.67028 -334.67028 0.21905385 0.35859137 0.044122522 0.25444765 -334.67028 0 409500 -334.67028 -334.67028 0.0095092894 0.012347987 -0.091338066 0.10751795 -334.67028 0 409600 -334.67028 -334.67028 -5.3764148e-05 -0.0011474061 0.00010419904 0.00088191465 -334.67028 0 409617 -334.67028 -334.67028 0.00066665326 0.0033567182 -0.00030375019 -0.0010530082 -334.67028 0 Loop time of 16.971 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 = -334.668835628 -334.670277826 -334.670277826 Force two-norm initial, final = 0.606242 4.52684e-06 Force max component initial, final = 0.519031 4.009e-06 Final line search alpha, max atom move = 1 4.009e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.495 | 15.495 | 15.495 | 0.0 | 91.30 Neigh | 0.49152 | 0.49152 | 0.49152 | 0.0 | 2.90 Comm | 0.30393 | 0.30393 | 0.30393 | 0.0 | 1.79 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.01 Other | | 0.6792 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409617 -334.58572 -334.58572 111.11481 -280.02736 68.777113 544.59467 -334.58572 0 409700 -334.58787 -334.58787 4.7960732 2.4987341 12.084932 -0.19544616 -334.58787 0 409800 -334.58791 -334.58791 1.2356151 1.3104829 5.4312583 -3.0348958 -334.58791 0 409900 -334.58791 -334.58791 -0.78371167 -0.22241115 -2.34029 0.21156611 -334.58791 0 410000 -334.58791 -334.58791 -0.25631046 -0.36982952 -0.086089042 -0.31301282 -334.58791 0 410100 -334.58791 -334.58791 -0.079231101 -0.10191563 -0.16055546 0.024777788 -334.58791 0 410200 -334.58791 -334.58791 -0.15148826 -0.084823969 -0.25427864 -0.11536219 -334.58791 0 410300 -334.58791 -334.58791 -0.15445764 -0.054839146 -0.15407843 -0.25445533 -334.58791 0 410400 -334.58791 -334.58791 0.009284424 0.030815019 0.047302461 -0.050264208 -334.58791 0 410474 -334.58791 -334.58791 0.0012727106 0.0022872837 -0.00019547764 0.0017263257 -334.58791 0 Loop time of 25.0115 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 = -334.585719588 -334.587914801 -334.587914801 Force two-norm initial, final = 0.760129 5.25349e-06 Force max component initial, final = 0.650267 2.73233e-06 Final line search alpha, max atom move = 1 2.73233e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.934 | 22.934 | 22.934 | 0.0 | 91.69 Neigh | 0.69207 | 0.69207 | 0.69207 | 0.0 | 2.77 Comm | 0.52191 | 0.52191 | 0.52191 | 0.0 | 2.09 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0019057 | 0.0019057 | 0.0019057 | 0.0 | 0.01 Other | | 0.8613 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46060 ave 46060 max 46060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46060 Ave neighs/atom = 397.069 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 : 410474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410474 -334.49337 -334.49337 124.25198 -329.23039 80.657208 621.32913 -334.49337 0 410500 -334.49585 -334.49585 -8.2322997 -9.7268024 -14.780663 -0.18943366 -334.49585 0 410600 -334.4961 -334.4961 -0.10135811 0.8933868 -0.18834335 -1.0091178 -334.4961 0 410700 -334.4961 -334.4961 0.19896186 1.2733389 -1.0248866 0.34843322 -334.4961 0 410800 -334.4961 -334.4961 -0.0078531735 0.04630986 0.017608288 -0.087477669 -334.4961 0 410900 -334.4961 -334.4961 -0.07442362 -0.12566988 -0.053346474 -0.044254511 -334.4961 0 411000 -334.4961 -334.4961 -0.0022419412 -0.01202627 -0.014274415 0.019574862 -334.4961 0 411100 -334.4961 -334.4961 -0.0098261264 -0.02168221 -0.011499776 0.0037036073 -334.4961 0 411125 -334.4961 -334.4961 -0.0098958319 -0.004891393 -0.0067530114 -0.018043091 -334.4961 0 Loop time of 18.769 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.493368382 -334.496096496 -334.496096496 Force two-norm initial, final = 0.871894 2.63347e-05 Force max component initial, final = 0.742015 2.15439e-05 Final line search alpha, max atom move = 1 2.15439e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.987 | 16.987 | 16.987 | 0.0 | 90.51 Neigh | 0.48571 | 0.48571 | 0.48571 | 0.0 | 2.59 Comm | 0.41201 | 0.41201 | 0.41201 | 0.0 | 2.20 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.017738 | 0.017738 | 0.017738 | 0.0 | 0.09 Other | | 0.8664 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46038 ave 46038 max 46038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46038 Ave neighs/atom = 396.879 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 : 411125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411125 -334.39899 -334.39899 130.09775 -334.92461 87.515567 637.70229 -334.39899 0 411200 -334.40182 -334.40182 1.64842 1.8326361 9.7865238 -6.6738998 -334.40182 0 411300 -334.40183 -334.40183 -0.29316515 -0.17687923 -0.21076319 -0.49185302 -334.40183 0 411400 -334.40183 -334.40183 -0.09421386 0.019076442 -0.20369346 -0.09802456 -334.40183 0 411500 -334.40183 -334.40183 -0.0015946981 0.053772952 -0.013783646 -0.044773401 -334.40183 0 411600 -334.40183 -334.40183 -0.011670061 -0.011725892 -0.011831466 -0.011452824 -334.40183 0 411631 -334.40183 -334.40183 0.0014032759 -0.0083972664 0.012761707 -0.00015461278 -334.40183 0 Loop time of 14.6017 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.398985872 -334.40183365 -334.40183365 Force two-norm initial, final = 0.894216 1.90924e-05 Force max component initial, final = 0.761709 1.52443e-05 Final line search alpha, max atom move = 1 1.52443e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.097 | 13.097 | 13.097 | 0.0 | 89.69 Neigh | 0.5632 | 0.5632 | 0.5632 | 0.0 | 3.86 Comm | 0.31822 | 0.31822 | 0.31822 | 0.0 | 2.18 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.01 Other | | 0.622 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45986 ave 45986 max 45986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45986 Ave neighs/atom = 396.431 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 : 411631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411631 -334.30881 -334.30881 122.35733 -326.63293 77.893891 615.81103 -334.30881 0 411700 -334.31134 -334.31134 9.4362676 28.517392 -10.599488 10.390899 -334.31134 0 411800 -334.31141 -334.31141 1.2856941 -1.018631 3.3735815 1.5021318 -334.31141 0 411900 -334.31141 -334.31141 -1.0652961 -0.66543484 -2.2120313 -0.31842218 -334.31141 0 412000 -334.31141 -334.31141 -0.11802256 0.35830449 0.33605362 -1.0484258 -334.31141 0 412100 -334.31141 -334.31141 -0.00043305933 0.011417127 -0.009339502 -0.0033768035 -334.31141 0 412200 -334.31141 -334.31141 8.1418514e-05 0.00018560934 6.2361084e-05 -3.7148802e-06 -334.31141 0 412300 -334.31141 -334.31141 0.00010661573 0.00018294235 5.5635408e-05 8.1269436e-05 -334.31141 0 412391 -334.31141 -334.31141 4.9950302e-09 -2.0491121e-08 3.6336301e-08 -8.6008936e-10 -334.31141 0 Loop time of 21.7769 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -334.30880524 -334.311406556 -334.311406556 Force two-norm initial, final = 0.864241 5.22298e-10 Force max component initial, final = 0.735707 1.10292e-10 Final line search alpha, max atom move = 0.5 5.5146e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.867 | 19.867 | 19.867 | 0.0 | 91.23 Neigh | 0.51449 | 0.51449 | 0.51449 | 0.0 | 2.36 Comm | 0.30168 | 0.30168 | 0.30168 | 0.0 | 1.39 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0016265 | 0.0016265 | 0.0016265 | 0.0 | 0.01 Other | | 1.092 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45921 ave 45921 max 45921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45921 Ave neighs/atom = 395.871 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 : 412391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412391 -334.22763 -334.22763 115.04461 -287.88159 71.991932 561.02349 -334.22763 0 412400 -334.22926 -334.22926 -10.803445 -7.8838612 3.7763302 -28.302803 -334.22926 0 412500 -334.22974 -334.22974 -3.9133163 -3.6669547 4.879448 -12.952442 -334.22974 0 412600 -334.22975 -334.22975 -1.2329128 -1.1064618 -2.5207892 -0.07148754 -334.22975 0 412700 -334.22975 -334.22975 -0.45165878 -1.7062017 -0.28089738 0.63212274 -334.22975 0 412800 -334.22975 -334.22975 -0.10856127 -0.070371284 -0.22088189 -0.034430642 -334.22975 0 412900 -334.22975 -334.22975 0.19825662 0.12244389 0.29220511 0.18012085 -334.22975 0 413000 -334.22975 -334.22975 -0.0030661325 -0.02806448 0.02077205 -0.0019059673 -334.22975 0 413100 -334.22975 -334.22975 0.001467901 -0.023928003 -0.059150363 0.087482069 -334.22975 0 413177 -334.22975 -334.22975 2.02848e-05 3.268139e-05 1.8146574e-05 1.0026437e-05 -334.22975 0 Loop time of 22.8509 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 = -334.227628866 -334.229753147 -334.229753147 Force two-norm initial, final = 0.782098 2.53005e-07 Force max component initial, final = 0.670381 7.32516e-08 Final line search alpha, max atom move = 1 7.32516e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.438 | 20.438 | 20.438 | 0.0 | 89.44 Neigh | 0.83262 | 0.83262 | 0.83262 | 0.0 | 3.64 Comm | 0.46254 | 0.46254 | 0.46254 | 0.0 | 2.02 Output | 0.036969 | 0.036969 | 0.036969 | 0.0 | 0.16 Modify | 0.042564 | 0.042564 | 0.042564 | 0.0 | 0.19 Other | | 1.038 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45917 ave 45917 max 45917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45917 Ave neighs/atom = 395.836 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 : 413177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413177 -334.15932 -334.15932 90.212589 -257.09321 53.132877 474.59811 -334.15932 0 413200 -334.16068 -334.16068 36.956895 23.52096 0.71616383 86.63356 -334.16068 0 413300 -334.16081 -334.16081 -6.0805092 -8.7001407 -9.4076078 -0.13377912 -334.16081 0 413400 -334.16081 -334.16081 0.48367227 -0.52016644 2.6816385 -0.71045522 -334.16081 0 413500 -334.16081 -334.16081 -0.35276398 -0.73018278 -0.26345001 -0.064659155 -334.16081 0 413600 -334.16081 -334.16081 -0.03207383 0.015643356 -0.035433629 -0.076431217 -334.16081 0 413700 -334.16081 -334.16081 -0.067412983 -0.055383861 -0.050691679 -0.096163409 -334.16081 0 413800 -334.16081 -334.16081 0.0034446516 0.0041452952 0.002675004 0.0035136556 -334.16081 0 413900 -334.16081 -334.16081 2.1965359e-05 0.0028767221 0.0029795443 -0.0057903704 -334.16081 0 414000 -334.16081 -334.16081 -4.8421823e-07 -9.9923804e-07 1.9312868e-06 -2.3847035e-06 -334.16081 0 414100 -334.16081 -334.16081 1.8037563e-08 8.521747e-08 4.7337414e-08 -7.8442195e-08 -334.16081 0 414200 -334.16081 -334.16081 2.8426104e-09 -3.5781071e-09 1.4075741e-08 -1.9698027e-09 -334.16081 0 414246 -334.16081 -334.16081 -1.4866006e-09 -4.2610962e-10 -2.0284656e-09 -2.0052267e-09 -334.16081 0 Loop time of 30.4806 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.15931577 -334.160810997 -334.160810997 Force two-norm initial, final = 0.667874 5.56018e-12 Force max component initial, final = 0.567216 2.4245e-12 Final line search alpha, max atom move = 1 2.4245e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.386 | 28.386 | 28.386 | 0.0 | 93.13 Neigh | 0.56405 | 0.56405 | 0.56405 | 0.0 | 1.85 Comm | 0.37938 | 0.37938 | 0.37938 | 0.0 | 1.24 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.00 Modify | 0.0023162 | 0.0023162 | 0.0023162 | 0.0 | 0.01 Other | | 1.148 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45888 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45888 Ave neighs/atom = 395.586 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 : 414246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414246 -334.10656 -334.10656 63.168818 -206.73849 37.041332 359.20361 -334.10656 0 414300 -334.10744 -334.10744 -11.725955 -28.904037 1.3862818 -7.6601086 -334.10744 0 414400 -334.10747 -334.10747 -1.2712557 -3.1303904 -2.744184 2.0608072 -334.10747 0 414500 -334.10747 -334.10747 -0.10443309 1.0418667 -1.5496853 0.19451933 -334.10747 0 414600 -334.10747 -334.10747 0.021045381 0.050340481 0.0010940898 0.011701572 -334.10747 0 414700 -334.10747 -334.10747 0.10485627 -0.090286346 0.16902875 0.2358264 -334.10747 0 414781 -334.10747 -334.10747 -0.0012558696 -0.0069613942 0.00076706234 0.002426723 -334.10747 0 Loop time of 15.5305 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 = -334.106562282 -334.107472246 -334.107472246 Force two-norm initial, final = 0.51259 1.07343e-05 Force max component initial, final = 0.429371 8.3235e-06 Final line search alpha, max atom move = 1 8.3235e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.981 | 13.981 | 13.981 | 0.0 | 90.02 Neigh | 0.56017 | 0.56017 | 0.56017 | 0.0 | 3.61 Comm | 0.24399 | 0.24399 | 0.24399 | 0.0 | 1.57 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.01 Other | | 0.7437 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45868 ave 45868 max 45868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45868 Ave neighs/atom = 395.414 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414781 -334.07128 -334.07128 38.53472 -144.66742 25.406096 234.86548 -334.07128 0 414800 -334.07163 -334.07163 -1.6261323 -1.231027 1.4460373 -5.0934072 -334.07163 0 414900 -334.07166 -334.07166 -1.7556269 -2.6329037 -0.67785124 -1.9561259 -334.07166 0 415000 -334.07166 -334.07166 -0.9402613 -0.63882176 -2.2395066 0.057544461 -334.07166 0 415100 -334.07167 -334.07167 -0.12731548 0.3102551 -0.38675628 -0.30544525 -334.07167 0 415200 -334.07167 -334.07167 -0.00087142907 -0.016728908 0.0065554165 0.0075592041 -334.07167 0 415300 -334.07167 -334.07167 -0.010582496 -0.011600115 -0.011848301 -0.0082990728 -334.07167 0 415400 -334.07167 -334.07167 -3.9767241e-06 0.000116939 -2.3503914e-05 -0.00010536526 -334.07167 0 415500 -334.07167 -334.07167 -4.7310781e-06 6.6329496e-05 6.3613989e-05 -0.00014413672 -334.07167 0 415600 -334.07167 -334.07167 4.3214441e-08 3.332116e-08 3.3620602e-08 6.2701561e-08 -334.07167 0 415621 -334.07167 -334.07167 -5.555627e-08 -4.8837552e-08 -9.045277e-08 -2.7378486e-08 -334.07167 0 Loop time of 23.7285 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 = -334.071276358 -334.071665606 -334.071665606 Force two-norm initial, final = 0.341313 1.31578e-10 Force max component initial, final = 0.280778 1.08138e-10 Final line search alpha, max atom move = 1 1.08138e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.099 | 22.099 | 22.099 | 0.0 | 93.13 Neigh | 0.19821 | 0.19821 | 0.19821 | 0.0 | 0.84 Comm | 0.40742 | 0.40742 | 0.40742 | 0.0 | 1.72 Output | 0.020807 | 0.020807 | 0.020807 | 0.0 | 0.09 Modify | 0.018058 | 0.018058 | 0.018058 | 0.0 | 0.08 Other | | 0.9849 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45876 ave 45876 max 45876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45876 Ave neighs/atom = 395.483 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 : 415621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415621 -334.05455 -334.05455 17.425418 -66.056003 10.319062 108.0132 -334.05455 0 415700 -334.05464 -334.05464 -1.0888544 -2.9400092 -0.5588409 0.23228679 -334.05464 0 415800 -334.05465 -334.05465 -0.6460295 0.23307842 -1.1470344 -1.0241326 -334.05465 0 415900 -334.05465 -334.05465 -0.68852719 -0.58389964 0.5834411 -2.065123 -334.05465 0 416000 -334.05465 -334.05465 -0.026845935 0.039288943 -0.11129617 -0.0085305783 -334.05465 0 416100 -334.05465 -334.05465 0.0034668804 0.14107415 -0.051851685 -0.078821826 -334.05465 0 416200 -334.05465 -334.05465 -0.0034074426 -0.0028623908 -0.0034079837 -0.0039519534 -334.05465 0 416300 -334.05465 -334.05465 1.6535863e-06 -3.8025624e-05 3.5970116e-05 7.0162668e-06 -334.05465 0 416355 -334.05465 -334.05465 4.7142524e-08 2.4654925e-07 1.8205189e-07 -2.8717358e-07 -334.05465 0 Loop time of 20.8347 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 = -334.054547377 -334.054646739 -334.054646739 Force two-norm initial, final = 0.157236 7.15463e-09 Force max component initial, final = 0.129137 1.79944e-09 Final line search alpha, max atom move = 1 1.79944e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.182 | 19.182 | 19.182 | 0.0 | 92.07 Neigh | 0.19465 | 0.19465 | 0.19465 | 0.0 | 0.93 Comm | 0.4636 | 0.4636 | 0.4636 | 0.0 | 2.23 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0016201 | 0.0016201 | 0.0016201 | 0.0 | 0.01 Other | | 0.9924 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45884 ave 45884 max 45884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45884 Ave neighs/atom = 395.552 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 : 416355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416355 -334.05689 -334.05689 -7.5396207 2.61654 -4.1376745 -21.097727 -334.05689 0 416400 -334.0569 -334.0569 1.7885273 -2.8522325 3.7549128 4.4629016 -334.0569 0 416500 -334.0569 -334.0569 -0.50731725 -1.0727774 0.085126946 -0.5343013 -334.0569 0 416600 -334.0569 -334.0569 -0.17111618 -0.65618465 -0.074386694 0.21722279 -334.0569 0 416700 -334.0569 -334.0569 0.11182339 0.21694717 0.20248361 -0.083960604 -334.0569 0 416800 -334.0569 -334.0569 0.015965718 -0.0012354683 0.036060965 0.013071657 -334.0569 0 416900 -334.0569 -334.0569 0.049252589 0.14441152 -0.054038958 0.057385208 -334.0569 0 417000 -334.0569 -334.0569 0.0045100551 0.035489898 -0.027617869 0.0056581363 -334.0569 0 417100 -334.0569 -334.0569 -0.00021769415 -0.0045145058 0.0043486612 -0.00048723778 -334.0569 0 417200 -334.0569 -334.0569 4.0128499e-07 7.7966831e-06 9.2786269e-06 -1.5871455e-05 -334.0569 0 417300 -334.0569 -334.0569 1.169054e-08 3.6361112e-08 8.5698944e-09 -9.8593849e-09 -334.0569 0 417337 -334.0569 -334.0569 6.7701348e-09 3.2028519e-09 7.8659946e-09 9.2415578e-09 -334.0569 0 Loop time of 27.4619 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 = -334.056889205 -334.056903042 -334.056903042 Force two-norm initial, final = 0.0294426 1.53876e-11 Force max component initial, final = 0.0252248 1.10493e-11 Final line search alpha, max atom move = 1 1.10493e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.619 | 25.619 | 25.619 | 0.0 | 93.29 Neigh | 0.13016 | 0.13016 | 0.13016 | 0.0 | 0.47 Comm | 0.44473 | 0.44473 | 0.44473 | 0.0 | 1.62 Output | 0.020765 | 0.020765 | 0.020765 | 0.0 | 0.08 Modify | 0.0022345 | 0.0022345 | 0.0022345 | 0.0 | 0.01 Other | | 1.245 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45900 ave 45900 max 45900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45900 Ave neighs/atom = 395.69 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 : 417337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417337 -334.07822 -334.07822 -39.070029 67.164035 -21.90865 -162.46547 -334.07822 0 417400 -334.07839 -334.07839 -4.5352824 -2.0939748 -9.7675711 -1.7443012 -334.07839 0 417500 -334.07839 -334.07839 0.55851184 0.43856704 0.28832926 0.94863922 -334.07839 0 417600 -334.07839 -334.07839 0.038925285 -0.24198304 -0.36084081 0.7195997 -334.07839 0 417700 -334.07839 -334.07839 -0.18387596 -0.24931751 0.061133915 -0.36344428 -334.07839 0 417800 -334.07839 -334.07839 0.0018517305 0.014217741 -0.0050497597 -0.0036127897 -334.07839 0 417900 -334.07839 -334.07839 -0.0012019846 -0.010486077 0.0087549231 -0.0018748001 -334.07839 0 417990 -334.07839 -334.07839 -0.00016902604 -0.0011959274 -0.0010506722 0.0017395214 -334.07839 0 Loop time of 18.5057 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 = -334.078222243 -334.078393621 -334.078393621 Force two-norm initial, final = 0.217995 2.90297e-06 Force max component initial, final = 0.194244 2.07982e-06 Final line search alpha, max atom move = 1 2.07982e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.09 | 17.09 | 17.09 | 0.0 | 92.35 Neigh | 0.11359 | 0.11359 | 0.11359 | 0.0 | 0.61 Comm | 0.35102 | 0.35102 | 0.35102 | 0.0 | 1.90 Output | 0.02058 | 0.02058 | 0.02058 | 0.0 | 0.11 Modify | 0.021791 | 0.021791 | 0.021791 | 0.0 | 0.12 Other | | 0.9091 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45944 ave 45944 max 45944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45944 Ave neighs/atom = 396.069 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 : 417990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417990 -334.11797 -334.11797 -55.803068 144.0655 -40.712687 -270.76202 -334.11797 0 418000 -334.11835 -334.11835 98.073176 133.31496 2.0962972 158.80827 -334.11835 0 418100 -334.11849 -334.11849 -1.6540762 -3.4364287 -0.90077678 -0.62502305 -334.11849 0 418200 -334.11849 -334.11849 0.25824198 -0.830363 0.19423378 1.4108552 -334.11849 0 418300 -334.11849 -334.11849 -0.50585959 -0.92257816 -0.56987682 -0.02512379 -334.11849 0 418400 -334.11849 -334.11849 -0.041125625 -0.060320286 0.028646871 -0.091703461 -334.11849 0 418500 -334.11849 -334.11849 -0.11259817 -0.09555899 -0.22432971 -0.017905814 -334.11849 0 418600 -334.11849 -334.11849 -0.013260786 -0.0062955202 -0.016838277 -0.016648562 -334.11849 0 418700 -334.11849 -334.11849 0.00067311371 0.00038999782 0.0013992659 0.00023007745 -334.11849 0 418800 -334.11849 -334.11849 4.3226228e-07 -2.1699712e-06 3.0380137e-06 4.2874435e-07 -334.11849 0 418900 -334.11849 -334.11849 -4.8161769e-09 4.8854825e-09 -1.5394872e-08 -3.9391417e-09 -334.11849 0 418961 -334.11849 -334.11849 -8.7163499e-09 -1.4941604e-09 1.6338513e-08 -4.0993402e-08 -334.11849 0 Loop time of 27.8012 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 = -334.117966439 -334.118491289 -334.118491289 Force two-norm initial, final = 0.381123 5.39836e-11 Force max component initial, final = 0.323699 4.90106e-11 Final line search alpha, max atom move = 1 4.90106e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.518 | 25.518 | 25.518 | 0.0 | 91.79 Neigh | 0.47906 | 0.47906 | 0.47906 | 0.0 | 1.72 Comm | 0.61215 | 0.61215 | 0.61215 | 0.0 | 2.20 Output | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.00 Modify | 0.0020704 | 0.0020704 | 0.0020704 | 0.0 | 0.01 Other | | 1.19 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45961 ave 45961 max 45961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45961 Ave neighs/atom = 396.216 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 : 418961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418961 -334.17484 -334.17484 -72.277205 215.38137 -41.057528 -391.15546 -334.17484 0 419000 -334.17581 -334.17581 1.8906595 1.4169027 15.494206 -11.23913 -334.17581 0 419100 -334.17587 -334.17587 1.8682435 4.0225489 1.5021541 0.080027516 -334.17587 0 419200 -334.17588 -334.17588 -1.1011655 -3.8118699 0.74930673 -0.24093346 -334.17588 0 419300 -334.17588 -334.17588 0.46115488 0.58650456 -0.654828 1.4517881 -334.17588 0 419400 -334.17588 -334.17588 -0.0095993516 0.34239585 0.37838733 -0.74958124 -334.17588 0 419500 -334.17588 -334.17588 0.22364854 0.19860229 -0.085371249 0.55771457 -334.17588 0 419600 -334.17588 -334.17588 -0.0073797507 -0.0087099578 -0.0052421778 -0.0081871166 -334.17588 0 419700 -334.17588 -334.17588 -0.0018377472 -0.009248742 0.015192515 -0.011457015 -334.17588 0 419800 -334.17588 -334.17588 7.6312527e-09 -2.0392948e-08 -1.217856e-08 5.5465266e-08 -334.17588 0 419882 -334.17588 -334.17588 6.0276754e-10 3.6795119e-09 -3.5856417e-09 1.7144325e-09 -334.17588 0 Loop time of 26.5839 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 = -334.174844292 -334.175880132 -334.175880132 Force two-norm initial, final = 0.551411 1.86675e-11 Force max component initial, final = 0.467581 4.39713e-12 Final line search alpha, max atom move = 1 4.39713e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.276 | 24.276 | 24.276 | 0.0 | 91.32 Neigh | 0.60539 | 0.60539 | 0.60539 | 0.0 | 2.28 Comm | 0.45035 | 0.45035 | 0.45035 | 0.0 | 1.69 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.001987 | 0.001987 | 0.001987 | 0.0 | 0.01 Other | | 1.25 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46002 ave 46002 max 46002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46002 Ave neighs/atom = 396.569 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 : 419882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419882 -334.2467 -334.2467 -97.424978 248.66518 -60.609078 -480.33103 -334.2467 0 419900 -334.24805 -334.24805 55.975261 2.2880013 94.747615 70.890166 -334.24805 0 420000 -334.24832 -334.24832 -0.50572658 0.04173392 -1.2363383 -0.32257533 -334.24832 0 420100 -334.24833 -334.24833 -0.18491106 -0.98108386 2.6658735 -2.2395228 -334.24833 0 420200 -334.24833 -334.24833 0.020251612 -0.0085111588 -0.082487375 0.15175337 -334.24833 0 420274 -334.24833 -334.24833 -0.024219793 0.0043691928 -0.068650673 -0.0083778993 -334.24833 0 Loop time of 11.7484 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 = -334.24669506 -334.248329862 -334.248329862 Force two-norm initial, final = 0.670621 8.3378e-05 Force max component initial, final = 0.574104 8.20463e-05 Final line search alpha, max atom move = 1 8.20463e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.514 | 10.514 | 10.514 | 0.0 | 89.49 Neigh | 0.58736 | 0.58736 | 0.58736 | 0.0 | 5.00 Comm | 0.20582 | 0.20582 | 0.20582 | 0.0 | 1.75 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.01 Other | | 0.4404 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46016 ave 46016 max 46016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46016 Ave neighs/atom = 396.69 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 : 420274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420274 -334.3307 -334.3307 -108.61531 293.58582 -68.611167 -550.82059 -334.3307 0 420300 -334.33262 -334.33262 -31.064875 -39.290362 0.94276064 -54.847025 -334.33262 0 420400 -334.33287 -334.33287 -18.297736 -9.9819954 -12.214694 -32.696518 -334.33287 0 420500 -334.33288 -334.33288 0.080607607 -0.57029771 0.04662507 0.76549546 -334.33288 0 420600 -334.33288 -334.33288 -0.067329175 0.69801527 -0.18508842 -0.71491438 -334.33288 0 420700 -334.33288 -334.33288 0.046854946 0.012923855 0.073058079 0.054582903 -334.33288 0 420800 -334.33288 -334.33288 -0.00041191957 -6.630228e-05 -0.0015093441 0.00033988762 -334.33288 0 420834 -334.33288 -334.33288 0.0001698785 0.00030916347 -0.00021766813 0.00041814015 -334.33288 0 Loop time of 16.3399 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 = -334.330700247 -334.33287933 -334.33287933 Force two-norm initial, final = 0.773517 1.47459e-06 Force max component initial, final = 0.658241 4.9975e-07 Final line search alpha, max atom move = 1 4.9975e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.798 | 14.798 | 14.798 | 0.0 | 90.56 Neigh | 0.51029 | 0.51029 | 0.51029 | 0.0 | 3.12 Comm | 0.45762 | 0.45762 | 0.45762 | 0.0 | 2.80 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 0.01 Other | | 0.573 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46029 ave 46029 max 46029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46029 Ave neighs/atom = 396.802 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 : 420834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420834 -334.42252 -334.42252 -108.62092 332.06259 -73.037904 -584.88743 -334.42252 0 420900 -334.42503 -334.42503 -7.9377633 8.8590918 -53.462487 20.790105 -334.42503 0 421000 -334.42508 -334.42508 -1.0054502 -0.41330904 3.308074 -5.9111156 -334.42508 0 421100 -334.42508 -334.42508 -0.10883205 -0.1432466 0.20678883 -0.39003838 -334.42508 0 421200 -334.42508 -334.42508 0.49142887 0.62782977 0.45044292 0.39601393 -334.42508 0 421300 -334.42508 -334.42508 0.060295246 0.24942546 -0.12394984 0.055410115 -334.42508 0 421400 -334.42508 -334.42508 -0.0052067523 0.090951644 -0.089497946 -0.017073955 -334.42508 0 421500 -334.42508 -334.42508 0.032707627 0.06830828 -0.0062050875 0.036019687 -334.42508 0 421600 -334.42508 -334.42508 -0.00059800326 -0.0059194357 0.0052549189 -0.001129493 -334.42508 0 421607 -334.42508 -334.42508 -0.031943958 -0.013778212 -0.05091937 -0.031134292 -334.42508 0 Loop time of 22.1982 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 = -334.422524945 -334.425082056 -334.425082056 Force two-norm initial, final = 0.833437 7.5088e-05 Force max component initial, final = 0.698822 6.08351e-05 Final line search alpha, max atom move = 1 6.08351e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.127 | 20.127 | 20.127 | 0.0 | 90.67 Neigh | 0.37926 | 0.37926 | 0.37926 | 0.0 | 1.71 Comm | 0.53881 | 0.53881 | 0.53881 | 0.0 | 2.43 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.001699 | 0.001699 | 0.001699 | 0.0 | 0.01 Other | | 1.151 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46077 ave 46077 max 46077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46077 Ave neighs/atom = 397.216 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421607 -334.51688 -334.51688 -119.2747 321.28097 -77.308747 -601.79633 -334.51688 0 421700 -334.51954 -334.51954 -6.7635266 11.217452 -23.403794 -8.1042381 -334.51954 0 421800 -334.5196 -334.5196 -0.5134008 -0.73678091 -0.1125645 -0.69085699 -334.5196 0 421900 -334.5196 -334.5196 -0.071093872 -0.23026021 0.2067625 -0.18978391 -334.5196 0 422000 -334.5196 -334.5196 0.062598513 0.092157728 0.067026815 0.028610994 -334.5196 0 422100 -334.5196 -334.5196 0.022511402 0.007968722 0.033236367 0.026329118 -334.5196 0 422200 -334.5196 -334.5196 6.2335011e-05 -0.00012805791 0.00015473925 0.00016032369 -334.5196 0 422300 -334.5196 -334.5196 5.3164687e-07 -1.2366249e-06 1.428113e-06 1.4034525e-06 -334.5196 0 422379 -334.5196 -334.5196 2.7995681e-08 3.7092284e-08 1.5651e-08 3.124376e-08 -334.5196 0 Loop time of 22.5087 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 = -334.516880661 -334.519602537 -334.519602537 Force two-norm initial, final = 0.846058 1.68767e-10 Force max component initial, final = 0.718895 4.42879e-11 Final line search alpha, max atom move = 1 4.42879e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.691 | 20.691 | 20.691 | 0.0 | 91.92 Neigh | 0.65941 | 0.65941 | 0.65941 | 0.0 | 2.93 Comm | 0.2936 | 0.2936 | 0.2936 | 0.0 | 1.30 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.001684 | 0.001684 | 0.001684 | 0.0 | 0.01 Other | | 0.8632 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46093 ave 46093 max 46093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46093 Ave neighs/atom = 397.353 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 : 422379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422379 -334.60737 -334.60737 -109.89893 309.16338 -69.544699 -569.31548 -334.60737 0 422400 -334.6096 -334.6096 11.17223 22.705439 5.1266167 5.6846347 -334.6096 0 422500 -334.60988 -334.60988 -5.4227178 -5.0285084 -4.6098734 -6.6297716 -334.60988 0 422600 -334.6099 -334.6099 0.16072811 2.8458581 2.4268711 -4.7905449 -334.6099 0 422700 -334.6099 -334.6099 0.090053585 -0.19506033 0.13651459 0.3287065 -334.6099 0 422800 -334.6099 -334.6099 -0.0025318658 -0.0026195556 -0.0024875252 -0.0024885167 -334.6099 0 422893 -334.6099 -334.6099 4.8679698e-06 4.2488171e-05 1.0903529e-05 -3.8787791e-05 -334.6099 0 Loop time of 15.1603 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 = -334.60737158 -334.609899601 -334.609899601 Force two-norm initial, final = 0.802994 2.50064e-07 Force max component initial, final = 0.679964 6.03631e-08 Final line search alpha, max atom move = 1 6.03631e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.356 | 13.356 | 13.356 | 0.0 | 88.10 Neigh | 0.81665 | 0.81665 | 0.81665 | 0.0 | 5.39 Comm | 0.34567 | 0.34567 | 0.34567 | 0.0 | 2.28 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.01 Other | | 0.6406 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46119 ave 46119 max 46119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46119 Ave neighs/atom = 397.578 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 : 422893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422893 -334.68682 -334.68682 -100.79042 259.37744 -58.949453 -502.79924 -334.68682 0 422900 -334.68808 -334.68808 20.558691 -7.7150056 52.012073 17.379005 -334.68808 0 423000 -334.68876 -334.68876 4.631182 1.1376052 4.5700169 8.1859239 -334.68876 0 423100 -334.68877 -334.68877 -0.47741416 0.43461123 -0.66519621 -1.2016575 -334.68877 0 423200 -334.68877 -334.68877 -0.18254699 -0.23763245 -0.031660798 -0.27834771 -334.68877 0 423300 -334.68877 -334.68877 0.22966435 0.037057119 0.40321987 0.24871606 -334.68877 0 423369 -334.68877 -334.68877 -0.00063226566 -0.0016375581 -0.0046237464 0.0043645075 -334.68877 0 Loop time of 13.9609 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.686821055 -334.688774284 -334.688774284 Force two-norm initial, final = 0.701089 1.88381e-05 Force max component initial, final = 0.600411 5.52113e-06 Final line search alpha, max atom move = 1 5.52113e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.385 | 12.385 | 12.385 | 0.0 | 88.71 Neigh | 0.51822 | 0.51822 | 0.51822 | 0.0 | 3.71 Comm | 0.37019 | 0.37019 | 0.37019 | 0.0 | 2.65 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.01 Other | | 0.6859 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46138 ave 46138 max 46138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46138 Ave neighs/atom = 397.741 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 : 423369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423369 -334.74789 -334.74789 -71.411458 205.42622 -40.707308 -378.95329 -334.74789 0 423400 -334.74893 -334.74893 -0.30188394 -11.62085 -5.3862454 16.101444 -334.74893 0 423500 -334.74903 -334.74903 -1.0232122 -0.2302448 -0.65895115 -2.1804406 -334.74903 0 423600 -334.74903 -334.74903 0.30425727 0.51021362 0.94006805 -0.53750986 -334.74903 0 423700 -334.74903 -334.74903 0.097878217 0.10140506 0.20146919 -0.0092395986 -334.74903 0 423800 -334.74903 -334.74903 -0.02919316 -0.032047 -0.025090412 -0.030442068 -334.74903 0 423900 -334.74903 -334.74903 -0.00012697349 -0.00015013721 -0.0001030922 -0.00012769105 -334.74903 0 423968 -334.74903 -334.74903 9.9187837e-05 0.00015672793 4.8045122e-05 9.2790462e-05 -334.74903 0 Loop time of 17.3073 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 = -334.747885147 -334.749028199 -334.749028199 Force two-norm initial, final = 0.533757 2.25553e-07 Force max component initial, final = 0.452451 1.87064e-07 Final line search alpha, max atom move = 1 1.87064e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.558 | 15.558 | 15.558 | 0.0 | 89.89 Neigh | 0.55536 | 0.55536 | 0.55536 | 0.0 | 3.21 Comm | 0.42737 | 0.42737 | 0.42737 | 0.0 | 2.47 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.01 Other | | 0.7648 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46115 ave 46115 max 46115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46115 Ave neighs/atom = 397.543 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 : 423968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423968 -334.78409 -334.78409 -41.556661 110.70294 -17.105483 -218.26744 -334.78409 0 424000 -334.78445 -334.78445 5.5904077 17.204481 21.009705 -21.442963 -334.78445 0 424100 -334.7845 -334.7845 -1.1955997 0.48222537 -4.1231853 0.054160782 -334.7845 0 424200 -334.7845 -334.7845 -0.18928017 0.2765828 0.65202644 -1.4964497 -334.7845 0 424300 -334.7845 -334.7845 0.38529314 -0.61289755 1.4540591 0.31471782 -334.7845 0 424400 -334.7845 -334.7845 0.067064378 0.049433592 0.10786855 0.043890987 -334.7845 0 424500 -334.7845 -334.7845 0.0076985944 0.021884475 -0.0098482247 0.011059533 -334.7845 0 424600 -334.7845 -334.7845 8.354458e-06 -1.809354e-05 6.465273e-05 -2.1495817e-05 -334.7845 0 424700 -334.7845 -334.7845 2.6111149e-07 2.0323423e-06 2.7216152e-06 -3.970623e-06 -334.7845 0 424800 -334.7845 -334.7845 3.7045588e-08 4.0901956e-08 -1.3005251e-09 7.1535334e-08 -334.7845 0 424896 -334.7845 -334.7845 -1.2279805e-09 -1.3107686e-09 -6.3452592e-10 -1.738647e-09 -334.7845 0 Loop time of 26.4045 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 = -334.7840873 -334.784497403 -334.784497403 Force two-norm initial, final = 0.303686 3.26414e-12 Force max component initial, final = 0.260572 2.0758e-12 Final line search alpha, max atom move = 1 2.0758e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.422 | 24.422 | 24.422 | 0.0 | 92.49 Neigh | 0.3862 | 0.3862 | 0.3862 | 0.0 | 1.46 Comm | 0.33385 | 0.33385 | 0.33385 | 0.0 | 1.26 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.018292 | 0.018292 | 0.018292 | 0.0 | 0.07 Other | | 1.244 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46126 ave 46126 max 46126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46126 Ave neighs/atom = 397.638 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 : 424896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424896 -334.79141 -334.79141 1.4913393 16.835886 15.792004 -28.153872 -334.79141 0 424900 -334.79143 -334.79143 1.7019108 1.3665442 5.1810016 -1.4418134 -334.79143 0 425000 -334.79144 -334.79144 0.24866535 -0.17209176 1.9765149 -1.0584271 -334.79144 0 425100 -334.79144 -334.79144 0.13203241 0.34205335 -1.0131874 1.0672313 -334.79144 0 425200 -334.79145 -334.79145 0.31620121 -0.42588617 0.47466001 0.89982978 -334.79145 0 425300 -334.79145 -334.79145 1.3743177 1.8354913 0.98465162 1.3028103 -334.79145 0 425400 -334.79145 -334.79145 -0.0041511898 -0.002456487 -0.0044305188 -0.0055665636 -334.79145 0 425500 -334.79145 -334.79145 0.0002989273 0.0006890501 0.00091040645 -0.00070267466 -334.79145 0 425600 -334.79145 -334.79145 -2.0716595e-05 -0.00043629396 0.00030344426 7.0699917e-05 -334.79145 0 425700 -334.79145 -334.79145 2.3692172e-09 4.4619053e-10 8.6419183e-09 -1.9804573e-09 -334.79145 0 425800 -334.79145 -334.79145 -1.0259422e-08 -2.286108e-08 -1.6062062e-08 8.1448761e-09 -334.79145 0 425900 -334.79145 -334.79145 4.1133034e-11 7.6763994e-10 -9.1753514e-10 2.732943e-10 -334.79145 0 425901 -334.79145 -334.79145 -3.6978555e-09 -3.3472077e-09 -2.9363632e-09 -4.8099956e-09 -334.79145 0 Loop time of 28.2374 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.791410203 -334.791445556 -334.791445556 Force two-norm initial, final = 0.0495275 7.98051e-12 Force max component initial, final = 0.0336086 5.74204e-12 Final line search alpha, max atom move = 1 5.74204e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.419 | 26.419 | 26.419 | 0.0 | 93.56 Neigh | 0.031792 | 0.031792 | 0.031792 | 0.0 | 0.11 Comm | 0.39226 | 0.39226 | 0.39226 | 0.0 | 1.39 Output | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.00 Modify | 0.0021598 | 0.0021598 | 0.0021598 | 0.0 | 0.01 Other | | 1.391 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46110 ave 46110 max 46110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46110 Ave neighs/atom = 397.5 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 : 425901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425901 -334.76908 -334.76908 30.366185 -89.343625 33.919832 146.52235 -334.76908 0 426000 -334.76926 -334.76926 -4.4675598 -3.4491014 -2.9366263 -7.0169516 -334.76926 0 426100 -334.76926 -334.76926 -0.12160428 -1.5160164 0.50554653 0.64565702 -334.76926 0 426200 -334.76926 -334.76926 -0.50027196 0.52251571 0.24231032 -2.2656419 -334.76926 0 426300 -334.76926 -334.76926 -0.041337628 -0.27081511 0.18151637 -0.034714149 -334.76926 0 426400 -334.76926 -334.76926 -0.00073360248 -0.0037372421 0.0027083931 -0.0011719584 -334.76926 0 Loop time of 14.327 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 = -334.769079765 -334.769263663 -334.769263663 Force two-norm initial, final = 0.215632 5.85716e-06 Force max component initial, final = 0.174911 4.46196e-06 Final line search alpha, max atom move = 1 4.46196e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.103 | 13.103 | 13.103 | 0.0 | 91.46 Neigh | 0.29896 | 0.29896 | 0.29896 | 0.0 | 2.09 Comm | 0.24608 | 0.24608 | 0.24608 | 0.0 | 1.72 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.01 Other | | 0.6775 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 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 : 426400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426400 -334.71993 -334.71993 70.247767 -178.4171 66.741573 322.41883 -334.71993 0 426500 -334.72073 -334.72073 0.58015356 0.98312336 0.74820892 0.0091284057 -334.72073 0 426600 -334.72073 -334.72073 1.6290429 0.28547949 3.1926892 1.4089601 -334.72073 0 426700 -334.72073 -334.72073 -0.34301216 0.5656291 -0.67535686 -0.91930871 -334.72073 0 426800 -334.72073 -334.72073 -0.010086313 -0.016400758 0.018782073 -0.032640255 -334.72073 0 426900 -334.72073 -334.72073 0.0029868878 0.0020074287 0.0027868032 0.0041664313 -334.72073 0 427000 -334.72073 -334.72073 -0.0006708342 -0.00065949093 6.6378917e-05 -0.0014193906 -334.72073 0 427100 -334.72073 -334.72073 4.3000845e-05 2.5958173e-05 5.0784157e-05 5.2260205e-05 -334.72073 0 427200 -334.72073 -334.72073 -8.2750811e-10 -2.0611912e-08 2.1423151e-08 -3.2937631e-09 -334.72073 0 427224 -334.72073 -334.72073 9.3536781e-09 4.9054721e-09 1.3284177e-08 9.8713852e-09 -334.72073 0 Loop time of 23.4746 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 = -334.719929422 -334.720729935 -334.720729935 Force two-norm initial, final = 0.461046 2.88231e-11 Force max component initial, final = 0.384903 1.58587e-11 Final line search alpha, max atom move = 1 1.58587e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.404 | 21.404 | 21.404 | 0.0 | 91.18 Neigh | 0.4008 | 0.4008 | 0.4008 | 0.0 | 1.71 Comm | 0.38648 | 0.38648 | 0.38648 | 0.0 | 1.65 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.022151 | 0.022151 | 0.022151 | 0.0 | 0.09 Other | | 1.261 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46101 ave 46101 max 46101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46101 Ave neighs/atom = 397.422 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 : 427224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427224 -334.64953 -334.64953 94.13226 -263.02364 74.281776 471.13865 -334.64953 0 427300 -334.65112 -334.65112 -0.28696835 3.7769068 -6.8789975 2.2411856 -334.65112 0 427400 -334.65115 -334.65115 0.15531595 0.52075778 0.60036335 -0.6551733 -334.65115 0 427500 -334.65115 -334.65115 -0.55580322 -0.32431048 -0.74857435 -0.59452482 -334.65115 0 427600 -334.65115 -334.65115 -0.040481514 -0.068931732 0.090718321 -0.14323113 -334.65115 0 427700 -334.65115 -334.65115 -0.017278008 -0.0033243775 -0.085024538 0.036514891 -334.65115 0 427800 -334.65115 -334.65115 -0.0066053127 0.068310869 -0.055783509 -0.032343299 -334.65115 0 427875 -334.65115 -334.65115 0.0016369305 0.0091549025 0.00043634939 -0.0046804603 -334.65115 0 Loop time of 18.6113 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 = -334.649526619 -334.651145637 -334.651145637 Force two-norm initial, final = 0.669914 1.64179e-05 Force max component initial, final = 0.562501 1.09347e-05 Final line search alpha, max atom move = 1 1.09347e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.781 | 16.781 | 16.781 | 0.0 | 90.17 Neigh | 0.40949 | 0.40949 | 0.40949 | 0.0 | 2.20 Comm | 0.40968 | 0.40968 | 0.40968 | 0.0 | 2.20 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.021796 | 0.021796 | 0.021796 | 0.0 | 0.12 Other | | 0.989 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46081 ave 46081 max 46081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46081 Ave neighs/atom = 397.25 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 : 427875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427875 -334.56521 -334.56521 116.41115 -308.00777 92.793647 564.44758 -334.56521 0 427900 -334.56725 -334.56725 -97.443857 -103.2014 -112.13018 -76.999991 -334.56725 0 428000 -334.56752 -334.56752 3.3960601 4.2471307 3.3092263 2.6318233 -334.56752 0 428100 -334.56752 -334.56752 0.9793236 -0.003484195 2.3609502 0.58050485 -334.56752 0 428200 -334.56752 -334.56752 -0.012639323 0.073817079 -0.1144973 0.0027622479 -334.56752 0 428300 -334.56752 -334.56752 0.001802749 0.0048514182 0.004851161 -0.0042943323 -334.56752 0 428400 -334.56752 -334.56752 2.5669804e-06 1.7121254e-06 2.9941399e-06 2.994676e-06 -334.56752 0 428500 -334.56752 -334.56752 -1.7196875e-08 -4.0756947e-08 1.6840882e-09 -1.2517765e-08 -334.56752 0 428583 -334.56752 -334.56752 1.02764e-08 2.0768859e-08 -2.5507163e-09 1.2611056e-08 -334.56752 0 Loop time of 20.5187 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 = -334.565209979 -334.56752026 -334.56752026 Force two-norm initial, final = 0.799659 2.97985e-11 Force max component initial, final = 0.673998 2.48116e-11 Final line search alpha, max atom move = 1 2.48116e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.666 | 18.666 | 18.666 | 0.0 | 90.97 Neigh | 0.53126 | 0.53126 | 0.53126 | 0.0 | 2.59 Comm | 0.47889 | 0.47889 | 0.47889 | 0.0 | 2.33 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.01 Other | | 0.8404 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46040 ave 46040 max 46040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46040 Ave neighs/atom = 396.897 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428583 -334.51431 -334.51431 63.840337 -7.8503391 -140.8621 340.23345 -334.51431 0 428600 -334.51503 -334.51503 -69.7764 -27.60308 -60.200566 -121.52555 -334.51503 0 428700 -334.51513 -334.51513 1.8231131 0.75700751 2.5009646 2.2113672 -334.51513 0 428800 -334.51514 -334.51514 -0.00073664658 -0.35828525 0.42422181 -0.068146503 -334.51514 0 428900 -334.51514 -334.51514 0.073261808 0.067917371 -0.512784 0.66465205 -334.51514 0 429000 -334.51514 -334.51514 -0.0032106335 -0.00031656594 -0.0041771472 -0.0051381874 -334.51514 0 429014 -334.51514 -334.51514 0.0083212892 -0.024957347 -0.002451552 0.052372767 -334.51514 0 Loop time of 12.4742 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 = -334.514310388 -334.515143791 -334.515143791 Force two-norm initial, final = 0.455608 7.11e-05 Force max component initial, final = 0.406339 6.25422e-05 Final line search alpha, max atom move = 1 6.25422e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.339 | 11.339 | 11.339 | 0.0 | 90.90 Neigh | 0.29814 | 0.29814 | 0.29814 | 0.0 | 2.39 Comm | 0.25041 | 0.25041 | 0.25041 | 0.0 | 2.01 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.01 Other | | 0.5852 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46020 ave 46020 max 46020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46020 Ave neighs/atom = 396.724 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 : 429014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429014 -334.41464 -334.41464 135.8374 -324.58697 73.390131 658.70905 -334.41464 0 429100 -334.41765 -334.41765 -3.9305762 1.0383864 9.1750636 -22.005179 -334.41765 0 429200 -334.41768 -334.41768 2.1438528 3.8211674 3.9368176 -1.3264266 -334.41768 0 429300 -334.41768 -334.41768 -0.05891426 0.31595811 -0.26882831 -0.22387258 -334.41768 0 429400 -334.41768 -334.41768 0.29567135 -0.12462592 0.79529204 0.21634792 -334.41768 0 429500 -334.41768 -334.41768 7.7965307e-05 -0.0016988764 0.00046501444 0.0014677579 -334.41768 0 429600 -334.41768 -334.41768 0.00016627742 0.00017911004 -0.0002871794 0.00060690161 -334.41768 0 429700 -334.41768 -334.41768 -2.9100108e-06 2.3491903e-05 -2.5776912e-05 -6.4450237e-06 -334.41768 0 429756 -334.41768 -334.41768 -1.9222441e-08 3.8211768e-07 5.2339615e-08 -4.9212462e-07 -334.41768 0 Loop time of 21.5675 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 = -334.414638815 -334.417682804 -334.417682804 Force two-norm initial, final = 0.910436 3.10293e-09 Force max component initial, final = 0.78677 8.33483e-10 Final line search alpha, max atom move = 1 8.33483e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.505 | 19.505 | 19.505 | 0.0 | 90.44 Neigh | 0.84826 | 0.84826 | 0.84826 | 0.0 | 3.93 Comm | 0.31151 | 0.31151 | 0.31151 | 0.0 | 1.44 Output | 0.020651 | 0.020651 | 0.020651 | 0.0 | 0.10 Modify | 0.0016303 | 0.0016303 | 0.0016303 | 0.0 | 0.01 Other | | 0.8805 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45998 ave 45998 max 45998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45998 Ave neighs/atom = 396.534 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 : 429756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429756 -334.31911 -334.31911 129.10008 -333.09534 67.411041 652.98453 -334.31911 0 429800 -334.3219 -334.3219 -0.59425167 0.35202903 -3.5240626 1.3892786 -334.3219 0 429900 -334.32203 -334.32203 0.047799 0.016727636 0.88231795 -0.75564858 -334.32203 0 430000 -334.32203 -334.32203 -0.19219045 -0.3536029 -0.14338164 -0.079586808 -334.32203 0 430100 -334.32203 -334.32203 -0.0041828488 -0.011288107 -0.010390199 0.0091297595 -334.32203 0 430200 -334.32203 -334.32203 0.0018080746 -0.0027240998 0.020194503 -0.01204618 -334.32203 0 430245 -334.32203 -334.32203 -0.0012968243 -0.0011774929 -0.0010492922 -0.0016636878 -334.32203 0 Loop time of 14.1862 on 1 procs for 489 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.319109597 -334.322028891 -334.322028891 Force two-norm initial, final = 0.9075 2.86792e-06 Force max component initial, final = 0.780094 1.98722e-06 Final line search alpha, max atom move = 1 1.98722e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.753 | 12.753 | 12.753 | 0.0 | 89.90 Neigh | 0.54196 | 0.54196 | 0.54196 | 0.0 | 3.82 Comm | 0.32111 | 0.32111 | 0.32111 | 0.0 | 2.26 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.01 Other | | 0.5686 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45949 ave 45949 max 45949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45949 Ave neighs/atom = 396.112 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 : 430245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430245 -334.23108 -334.23108 120.44693 -308.70628 62.458073 607.589 -334.23108 0 430300 -334.2335 -334.2335 -0.50157097 3.2113525 -3.2602824 -1.4557831 -334.2335 0 430400 -334.23356 -334.23356 -0.15331293 -0.52660239 -0.065239875 0.13190348 -334.23356 0 430500 -334.23356 -334.23356 0.68578018 0.92337148 0.55427276 0.5796963 -334.23356 0 430600 -334.23356 -334.23356 -0.70133989 -0.61953145 -0.71854593 -0.76594229 -334.23356 0 430700 -334.23356 -334.23356 -0.023677414 -0.064802304 -0.04620544 0.039975501 -334.23356 0 430800 -334.23356 -334.23356 -0.011527758 0.13222819 0.065148387 -0.23195985 -334.23356 0 430900 -334.23356 -334.23356 -0.011830963 -0.10262737 0.092409407 -0.025274921 -334.23356 0 431000 -334.23356 -334.23356 0.0080265786 0.021128229 0.0015252467 0.0014262603 -334.23356 0 431100 -334.23356 -334.23356 -4.0301556e-07 1.4988337e-06 -5.535927e-07 -2.1542877e-06 -334.23356 0 431155 -334.23356 -334.23356 -2.2865593e-07 -8.389099e-06 3.9021766e-06 3.8009546e-06 -334.23356 0 Loop time of 26.3113 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 = -334.231076984 -334.233558496 -334.233558496 Force two-norm initial, final = 0.843629 1.24301e-08 Force max component initial, final = 0.726008 1.00285e-08 Final line search alpha, max atom move = 1 1.00285e-08 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.526 | 24.526 | 24.526 | 0.0 | 93.21 Neigh | 0.4653 | 0.4653 | 0.4653 | 0.0 | 1.77 Comm | 0.40943 | 0.40943 | 0.40943 | 0.0 | 1.56 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.018278 | 0.018278 | 0.018278 | 0.0 | 0.07 Other | | 0.8923 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45926 ave 45926 max 45926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45926 Ave neighs/atom = 395.914 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 : 431155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431155 -334.15475 -334.15475 109.23649 -269.6075 53.101882 544.2151 -334.15475 0 431200 -334.15658 -334.15658 -4.5280401 4.3112278 -41.726885 23.831537 -334.15658 0 431300 -334.15667 -334.15667 1.7524197 4.0417325 -0.46818597 1.6837124 -334.15667 0 431400 -334.15667 -334.15667 -0.32501591 -0.4541076 0.54842705 -1.0693672 -334.15667 0 431500 -334.15667 -334.15667 0.48009737 0.10011961 -0.88139639 2.2215689 -334.15667 0 431600 -334.15667 -334.15667 -0.033475187 0.096893658 -0.081611481 -0.11570774 -334.15667 0 431700 -334.15667 -334.15667 -4.8459147e-05 -0.0029901175 0.0028416736 3.0664191e-06 -334.15667 0 431800 -334.15667 -334.15667 1.1641835e-05 3.7527537e-06 -1.0692676e-05 4.1865428e-05 -334.15667 0 431900 -334.15667 -334.15667 -1.3567541e-07 -8.5828063e-07 -8.2443468e-07 1.2756891e-06 -334.15667 0 431946 -334.15667 -334.15667 -5.4834391e-09 -2.1785471e-09 -1.1870425e-08 -2.4013452e-09 -334.15667 0 Loop time of 22.5735 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 = -334.154747344 -334.156670283 -334.156670283 Force two-norm initial, final = 0.750612 3.85797e-11 Force max component initial, final = 0.650407 1.41881e-11 Final line search alpha, max atom move = 1 1.41881e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.384 | 20.384 | 20.384 | 0.0 | 90.30 Neigh | 0.57419 | 0.57419 | 0.57419 | 0.0 | 2.54 Comm | 0.43325 | 0.43325 | 0.43325 | 0.0 | 1.92 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.022037 | 0.022037 | 0.022037 | 0.0 | 0.10 Other | | 1.16 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45896 ave 45896 max 45896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45896 Ave neighs/atom = 395.655 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 : 431946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431946 -334.09321 -334.09321 85.247169 -225.16606 41.899155 439.00841 -334.09321 0 432000 -334.09441 -334.09441 -1.8730612 -9.3806199 -7.607476 11.368912 -334.09441 0 432100 -334.09445 -334.09445 -1.700923 -5.0216378 -1.6104994 1.5293681 -334.09445 0 432200 -334.09446 -334.09446 0.073747226 -0.91703323 0.23639333 0.90188158 -334.09446 0 432300 -334.09446 -334.09446 0.43763436 0.35920919 0.47452539 0.47916852 -334.09446 0 432400 -334.09446 -334.09446 -0.16995117 -0.32934976 -0.10157479 -0.078928954 -334.09446 0 432500 -334.09446 -334.09446 0.069018177 0.15349708 -0.011729502 0.065286954 -334.09446 0 432600 -334.09446 -334.09446 0.034097354 0.015715316 0.059813537 0.026763208 -334.09446 0 432606 -334.09446 -334.09446 0.0055112459 0.0068417687 0.014526133 -0.0048341636 -334.09446 0 Loop time of 18.9014 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 = -334.093213845 -334.094456014 -334.094456014 Force two-norm initial, final = 0.60942 2.20401e-05 Force max component initial, final = 0.524772 1.73654e-05 Final line search alpha, max atom move = 1 1.73654e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.107 | 17.107 | 17.107 | 0.0 | 90.51 Neigh | 0.53505 | 0.53505 | 0.53505 | 0.0 | 2.83 Comm | 0.32722 | 0.32722 | 0.32722 | 0.0 | 1.73 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.0014598 | 0.0014598 | 0.0014598 | 0.0 | 0.01 Other | | 0.9299 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45880 ave 45880 max 45880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45880 Ave neighs/atom = 395.517 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 : 432606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432606 -334.04872 -334.04872 45.603748 -178.09973 17.991596 296.91937 -334.04872 0 432700 -334.04933 -334.04933 5.340688 3.1368492 6.9319266 5.9532882 -334.04933 0 432800 -334.04934 -334.04934 0.24152473 -0.1090419 -0.17855439 1.0121705 -334.04934 0 432900 -334.04934 -334.04934 0.011988361 0.0097935594 -0.42988311 0.45605464 -334.04934 0 433000 -334.04934 -334.04934 0.0066012732 -0.018879087 -0.015249006 0.053931913 -334.04934 0 433100 -334.04934 -334.04934 -0.010629442 -0.0051295559 -0.018479671 -0.008279098 -334.04934 0 433200 -334.04934 -334.04934 -0.00031550156 -0.00054387328 -0.00055452703 0.00015189563 -334.04934 0 433300 -334.04934 -334.04934 -0.0003058099 -0.00042046226 -0.00031568034 -0.00018128711 -334.04934 0 433318 -334.04934 -334.04934 -0.0001218307 -0.00012259981 -0.00012154831 -0.00012134398 -334.04934 0 Loop time of 20.2785 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 = -334.048716287 -334.049340424 -334.049340424 Force two-norm initial, final = 0.427358 2.80621e-07 Force max component initial, final = 0.35498 1.46605e-07 Final line search alpha, max atom move = 1 1.46605e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.562 | 18.562 | 18.562 | 0.0 | 91.53 Neigh | 0.28932 | 0.28932 | 0.28932 | 0.0 | 1.43 Comm | 0.38625 | 0.38625 | 0.38625 | 0.0 | 1.90 Output | 0.016518 | 0.016518 | 0.016518 | 0.0 | 0.08 Modify | 0.0015991 | 0.0015991 | 0.0015991 | 0.0 | 0.01 Other | | 1.023 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45866 ave 45866 max 45866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45866 Ave neighs/atom = 395.397 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 : 433318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433318 -334.02254 -334.02254 26.457894 -103.00762 10.193877 172.18742 -334.02254 0 433400 -334.02276 -334.02276 0.5475961 -0.64227914 2.013248 0.27181946 -334.02276 0 433500 -334.02276 -334.02276 0.24009792 -0.50950286 0.95231856 0.27747806 -334.02276 0 433600 -334.02276 -334.02276 -0.042961816 0.32174509 0.22426392 -0.67489446 -334.02276 0 433700 -334.02276 -334.02276 0.0075273177 0.050181136 0.00030060605 -0.027899789 -334.02276 0 433800 -334.02276 -334.02276 0.0004874269 0.00020479469 0.00078266308 0.00047482292 -334.02276 0 433846 -334.02276 -334.02276 9.0161442e-06 1.1738914e-05 -5.8762201e-06 2.1185738e-05 -334.02276 0 Loop time of 14.9445 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 = -334.022542132 -334.022758855 -334.022758855 Force two-norm initial, final = 0.248048 6.20651e-08 Force max component initial, final = 0.205876 2.53297e-08 Final line search alpha, max atom move = 1 2.53297e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.753 | 13.753 | 13.753 | 0.0 | 92.03 Neigh | 0.1679 | 0.1679 | 0.1679 | 0.0 | 1.12 Comm | 0.30454 | 0.30454 | 0.30454 | 0.0 | 2.04 Output | 0.020597 | 0.020597 | 0.020597 | 0.0 | 0.14 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.01 Other | | 0.697 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45868 ave 45868 max 45868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45868 Ave neighs/atom = 395.414 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 : 433846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433846 -334.01547 -334.01547 -0.41537684 -39.543846 2.5330539 35.764661 -334.01547 0 433900 -334.0155 -334.0155 0.81846224 2.0694937 -0.59038707 0.97628008 -334.0155 0 434000 -334.0155 -334.0155 0.086633742 0.28033227 -0.55957232 0.53914128 -334.0155 0 434100 -334.0155 -334.0155 -0.25480315 -0.30750561 -0.25966208 -0.19724177 -334.0155 0 434200 -334.0155 -334.0155 -0.0011135961 0.0029772917 -0.0074376603 0.0011195803 -334.0155 0 434300 -334.0155 -334.0155 -0.001067807 -0.0018277437 -0.001426235 5.0557557e-05 -334.0155 0 434346 -334.0155 -334.0155 -6.4189484e-05 0.0002141031 0.00012361326 -0.00053028482 -334.0155 0 Loop time of 14.11 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.015473638 -334.015498788 -334.015498788 Force two-norm initial, final = 0.0670585 9.87326e-07 Force max component initial, final = 0.0472831 6.34057e-07 Final line search alpha, max atom move = 1 6.34057e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.224 | 13.224 | 13.224 | 0.0 | 93.72 Neigh | 0.05249 | 0.05249 | 0.05249 | 0.0 | 0.37 Comm | 0.17041 | 0.17041 | 0.17041 | 0.0 | 1.21 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.01 Other | | 0.6616 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45876 ave 45876 max 45876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45876 Ave neighs/atom = 395.483 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434346 -334.02767 -334.02767 -27.212597 34.200712 -15.183005 -100.6555 -334.02767 0 434400 -334.02773 -334.02773 -0.59674269 -0.53358529 -0.62242791 -0.63421488 -334.02773 0 434500 -334.02773 -334.02773 0.08210884 1.1090078 0.12433233 -0.98701357 -334.02773 0 434600 -334.02773 -334.02773 -0.059295121 0.00013440567 -0.18190517 0.0038854029 -334.02773 0 434700 -334.02773 -334.02773 -0.00014372603 0.00020380444 -0.0003651385 -0.00026984404 -334.02773 0 434800 -334.02773 -334.02773 -1.1423087e-07 1.4634119e-06 6.4173799e-07 -2.4478425e-06 -334.02773 0 434900 -334.02773 -334.02773 -1.1750132e-09 -7.694726e-11 -2.591007e-09 -8.5708536e-10 -334.02773 0 434930 -334.02773 -334.02773 4.7064569e-08 5.6043884e-08 9.292347e-09 7.5857477e-08 -334.02773 0 Loop time of 16.4599 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.027667633 -334.027729369 -334.027729369 Force two-norm initial, final = 0.132257 1.13813e-10 Force max component initial, final = 0.120355 9.07048e-11 Final line search alpha, max atom move = 1 9.07048e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.209 | 15.209 | 15.209 | 0.0 | 92.40 Neigh | 0.073307 | 0.073307 | 0.073307 | 0.0 | 0.45 Comm | 0.33694 | 0.33694 | 0.33694 | 0.0 | 2.05 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.01 Other | | 0.8394 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45908 ave 45908 max 45908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45908 Ave neighs/atom = 395.759 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 : 434930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434930 -334.0589 -334.0589 -41.616485 117.1057 -25.168199 -216.78695 -334.0589 0 435000 -334.05922 -334.05922 -1.1323301 -2.5999239 1.3299471 -2.1270136 -334.05922 0 435100 -334.05922 -334.05922 -1.9291012 -2.3479871 -0.73333741 -2.7059789 -334.05922 0 435200 -334.05922 -334.05922 -0.20600496 0.1175503 -0.2617892 -0.47377597 -334.05922 0 435300 -334.05922 -334.05922 -0.017041001 -0.017930649 -0.0054977634 -0.02769459 -334.05922 0 435400 -334.05922 -334.05922 0.00028341015 -0.0092101233 0.020561422 -0.010501068 -334.05922 0 435500 -334.05922 -334.05922 -0.0027119877 -0.0043187585 -0.003961472 0.00014426733 -334.05922 0 435600 -334.05922 -334.05922 -9.8307215e-06 -1.8847659e-05 2.9829811e-05 -4.0474317e-05 -334.05922 0 435700 -334.05922 -334.05922 -7.3224586e-07 -4.8421575e-06 -4.9385076e-06 7.5839275e-06 -334.05922 0 435800 -334.05922 -334.05922 -4.0184297e-09 -7.8046371e-09 5.1294805e-09 -9.3801324e-09 -334.05922 0 435835 -334.05922 -334.05922 1.4152934e-08 1.4959946e-08 4.8307495e-10 2.7015781e-08 -334.05922 0 Loop time of 25.7077 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 = -334.058904337 -334.059222626 -334.059222626 Force two-norm initial, final = 0.305017 3.86434e-11 Force max component initial, final = 0.259204 3.23032e-11 Final line search alpha, max atom move = 1 3.23032e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.851 | 23.851 | 23.851 | 0.0 | 92.78 Neigh | 0.25092 | 0.25092 | 0.25092 | 0.0 | 0.98 Comm | 0.35196 | 0.35196 | 0.35196 | 0.0 | 1.37 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0018909 | 0.0018909 | 0.0018909 | 0.0 | 0.01 Other | | 1.252 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45945 ave 45945 max 45945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45945 Ave neighs/atom = 396.078 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 : 435835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435835 -334.10823 -334.10823 -68.119789 176.88246 -36.488901 -344.75293 -334.10823 0 435900 -334.109 -334.109 -9.2181957 -17.793127 -9.5813222 -0.28013843 -334.109 0 436000 -334.10902 -334.10902 0.91824262 1.6381032 -4.7258014 5.8424261 -334.10902 0 436100 -334.10903 -334.10903 0.44189111 -0.91455616 0.39020424 1.8500252 -334.10903 0 436200 -334.10903 -334.10903 -0.31251688 0.38650346 -0.73180178 -0.59225233 -334.10903 0 436300 -334.10903 -334.10903 0.03705572 0.014151263 0.075121279 0.021894618 -334.10903 0 436400 -334.10903 -334.10903 -0.0038751232 0.013359661 -0.014743687 -0.010241344 -334.10903 0 436406 -334.10903 -334.10903 -0.027731153 -0.056964897 -0.016456906 -0.0097716544 -334.10903 0 Loop time of 16.6037 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 = -334.108225192 -334.109025771 -334.109025771 Force two-norm initial, final = 0.478991 7.77955e-05 Force max component initial, final = 0.412179 6.80888e-05 Final line search alpha, max atom move = 1 6.80888e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.001 | 15.001 | 15.001 | 0.0 | 90.34 Neigh | 0.53428 | 0.53428 | 0.53428 | 0.0 | 3.22 Comm | 0.32025 | 0.32025 | 0.32025 | 0.0 | 1.93 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0012634 | 0.0012634 | 0.0012634 | 0.0 | 0.01 Other | | 0.7471 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45982 ave 45982 max 45982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45982 Ave neighs/atom = 396.397 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 : 436406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436406 -334.17404 -334.17404 -90.336731 232.18463 -49.384715 -453.81011 -334.17404 0 436500 -334.17544 -334.17544 4.0729403 3.8927673 3.480659 4.8453944 -334.17544 0 436600 -334.17545 -334.17545 0.58448544 0.57655902 0.37799242 0.79890487 -334.17545 0 436700 -334.17545 -334.17545 -0.041661045 0.02103706 0.021944221 -0.16796442 -334.17545 0 436800 -334.17545 -334.17545 -0.3107645 -0.76966823 0.38896541 -0.55159067 -334.17545 0 436900 -334.17545 -334.17545 -0.038151589 -0.058073601 -0.044181155 -0.012200011 -334.17545 0 437000 -334.17545 -334.17545 0.0025440842 -4.9311431e-05 0.0066381013 0.0010434629 -334.17545 0 437100 -334.17545 -334.17545 -0.00025926669 -0.00055407557 -0.00032267121 9.8946693e-05 -334.17545 0 437200 -334.17545 -334.17545 2.9211624e-08 9.6246982e-08 -1.6021014e-08 7.408905e-09 -334.17545 0 437262 -334.17545 -334.17545 -5.7931917e-09 -7.4529685e-09 -7.7506696e-09 -2.1759371e-09 -334.17545 0 Loop time of 24.4966 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 = -334.174037322 -334.175446225 -334.175446225 Force two-norm initial, final = 0.630252 1.74058e-11 Force max component initial, final = 0.542499 9.2646e-12 Final line search alpha, max atom move = 1 9.2646e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.574 | 22.574 | 22.574 | 0.0 | 92.15 Neigh | 0.37455 | 0.37455 | 0.37455 | 0.0 | 1.53 Comm | 0.38196 | 0.38196 | 0.38196 | 0.0 | 1.56 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.0019135 | 0.0019135 | 0.0019135 | 0.0 | 0.01 Other | | 1.163 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46021 ave 46021 max 46021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46021 Ave neighs/atom = 396.733 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 : 437262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437262 -334.25406 -334.25406 -109.33087 265.59059 -56.212455 -537.37076 -334.25406 0 437300 -334.25598 -334.25598 -58.283037 -41.070332 -12.097615 -121.68116 -334.25598 0 437400 -334.25609 -334.25609 -9.6384485 -14.476178 -4.5776198 -9.8615474 -334.25609 0 437500 -334.25609 -334.25609 0.059816334 0.12087495 -0.34655911 0.40513316 -334.25609 0 437600 -334.25609 -334.25609 -0.030190473 -0.033133108 -0.03538988 -0.02204843 -334.25609 0 437667 -334.25609 -334.25609 -0.00025864317 -8.8185031e-05 -0.00068485476 -2.8897311e-06 -334.25609 0 Loop time of 11.9637 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.254060108 -334.256091969 -334.256091969 Force two-norm initial, final = 0.741838 4.20362e-06 Force max component initial, final = 0.642283 8.59684e-07 Final line search alpha, max atom move = 1 8.59684e-07 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.738 | 10.738 | 10.738 | 0.0 | 89.76 Neigh | 0.48484 | 0.48484 | 0.48484 | 0.0 | 4.05 Comm | 0.21762 | 0.21762 | 0.21762 | 0.0 | 1.82 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.01719 | 0.01719 | 0.01719 | 0.0 | 0.14 Other | | 0.5057 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46012 ave 46012 max 46012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46012 Ave neighs/atom = 396.655 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 : 437667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437667 -334.34477 -334.34477 -114.79487 307.67435 -60.321449 -591.73752 -334.34477 0 437700 -334.34709 -334.34709 -89.477958 -46.415407 -158.25685 -63.76162 -334.34709 0 437800 -334.3473 -334.3473 -0.96813031 -1.6370291 0.84478869 -2.1121505 -334.3473 0 437900 -334.3473 -334.3473 0.35086121 0.25231043 1.1680941 -0.36782092 -334.3473 0 438000 -334.3473 -334.3473 0.261159 0.4921575 0.33029066 -0.038971147 -334.3473 0 438100 -334.3473 -334.3473 -0.00083012178 -0.0022767721 0.001293849 -0.0015074422 -334.3473 0 438200 -334.3473 -334.3473 3.8698655e-05 4.3175493e-05 -1.4798677e-05 8.7719148e-05 -334.3473 0 438208 -334.3473 -334.3473 9.5026192e-05 0.00013384513 0.00011003359 4.119985e-05 -334.3473 0 Loop time of 15.9784 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.344769908 -334.347300357 -334.347300357 Force two-norm initial, final = 0.825375 2.46914e-07 Force max component initial, final = 0.707124 1.59872e-07 Final line search alpha, max atom move = 1 1.59872e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.511 | 14.511 | 14.511 | 0.0 | 90.82 Neigh | 0.67055 | 0.67055 | 0.67055 | 0.0 | 4.20 Comm | 0.25824 | 0.25824 | 0.25824 | 0.0 | 1.62 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.01 Other | | 0.5367 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46057 ave 46057 max 46057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46057 Ave neighs/atom = 397.043 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 : 438208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438208 -334.44151 -334.44151 -114.285 328.19429 -56.789086 -614.26021 -334.44151 0 438300 -334.44431 -334.44431 1.1571012 -0.17055594 2.4139439 1.2279156 -334.44431 0 438400 -334.44434 -334.44434 -0.37382931 0.47141903 -1.711573 0.11866602 -334.44434 0 438500 -334.44434 -334.44434 -0.1716597 -0.17534011 0.27731688 -0.61695585 -334.44434 0 438600 -334.44434 -334.44434 0.0061741034 0.20126926 -0.068304679 -0.11444227 -334.44434 0 438700 -334.44434 -334.44434 -0.016101962 0.041611789 -0.081046426 -0.0088712499 -334.44434 0 438716 -334.44434 -334.44434 -0.030311877 0.011229159 -0.053998321 -0.048166468 -334.44434 0 Loop time of 15.1568 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.441513854 -334.444340165 -334.444340165 Force two-norm initial, final = 0.861675 9.38574e-05 Force max component initial, final = 0.733894 6.45106e-05 Final line search alpha, max atom move = 1 6.45106e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.501 | 13.501 | 13.501 | 0.0 | 89.08 Neigh | 0.53732 | 0.53732 | 0.53732 | 0.0 | 3.55 Comm | 0.36588 | 0.36588 | 0.36588 | 0.0 | 2.41 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.01 Other | | 0.751 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46085 ave 46085 max 46085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46085 Ave neighs/atom = 397.284 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 : 438716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438716 -334.53848 -334.53848 -121.96406 317.71734 -67.412831 -616.1967 -334.53848 0 438800 -334.54132 -334.54132 -2.5905468 -1.3458644 -1.3629255 -5.0628505 -334.54132 0 438900 -334.54135 -334.54135 0.18658038 -0.42762494 -0.38635666 1.3737227 -334.54135 0 439000 -334.54135 -334.54135 -0.57988012 -0.83648502 -0.95250147 0.049346143 -334.54135 0 439100 -334.54135 -334.54135 0.045750874 -0.061897764 0.13697606 0.062174328 -334.54135 0 439200 -334.54135 -334.54135 0.015362144 0.049735763 -0.042236521 0.038587191 -334.54135 0 439300 -334.54135 -334.54135 -0.013609456 -0.0085251179 -0.031452075 -0.00085117664 -334.54135 0 439308 -334.54135 -334.54135 0.013591424 0.030268539 0.0090924091 0.0014133231 -334.54135 0 Loop time of 18.531 on 1 procs for 592 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 = -334.538478037 -334.541354284 -334.541354284 Force two-norm initial, final = 0.858913 4.27011e-05 Force max component initial, final = 0.736069 3.61385e-05 Final line search alpha, max atom move = 1 3.61385e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.575 | 16.575 | 16.575 | 0.0 | 89.45 Neigh | 1.0042 | 1.0042 | 1.0042 | 0.0 | 5.42 Comm | 0.22068 | 0.22068 | 0.22068 | 0.0 | 1.19 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.01 Other | | 0.7294 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46089 ave 46089 max 46089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46089 Ave neighs/atom = 397.319 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439308 -334.62911 -334.62911 -108.04146 292.9896 -47.558015 -569.55596 -334.62911 0 439400 -334.63154 -334.63154 4.1597094 20.423428 15.954074 -23.898374 -334.63154 0 439500 -334.6316 -334.6316 1.3376315 0.41989836 0.74856806 2.844428 -334.6316 0 439600 -334.6316 -334.6316 0.2064848 0.33815922 0.24890888 0.032386295 -334.6316 0 439700 -334.6316 -334.6316 1.0644798 2.8255612 -0.09380626 0.46168437 -334.6316 0 439800 -334.6316 -334.6316 0.030957001 0.0034676686 0.049639579 0.039763755 -334.6316 0 439900 -334.6316 -334.6316 0.0009073579 0.0023954283 -0.0017231114 0.0020497568 -334.6316 0 440000 -334.6316 -334.6316 0.00035391614 0.0002826266 8.4846817e-05 0.00069427501 -334.6316 0 440100 -334.6316 -334.6316 3.930523e-08 1.3349074e-07 2.7875384e-08 -4.3450429e-08 -334.6316 0 440200 -334.6316 -334.6316 2.9415922e-08 3.6307555e-08 2.5124685e-08 2.6815525e-08 -334.6316 0 440215 -334.6316 -334.6316 1.7666594e-09 -4.1116442e-09 1.8112981e-08 -8.7013583e-09 -334.6316 0 Loop time of 26.3654 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.629110258 -334.631601407 -334.631601407 Force two-norm initial, final = 0.792058 2.50448e-11 Force max component initial, final = 0.680215 2.16309e-11 Final line search alpha, max atom move = 1 2.16309e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.87 | 23.87 | 23.87 | 0.0 | 90.54 Neigh | 0.81231 | 0.81231 | 0.81231 | 0.0 | 3.08 Comm | 0.47483 | 0.47483 | 0.47483 | 0.0 | 1.80 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.0019376 | 0.0019376 | 0.0019376 | 0.0 | 0.01 Other | | 1.206 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46122 ave 46122 max 46122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46122 Ave neighs/atom = 397.603 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 : 440215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440215 -334.70582 -334.70582 -93.935502 233.74735 -32.460701 -483.09315 -334.70582 0 440300 -334.70761 -334.70761 -10.441343 -2.5729487 -11.709645 -17.041434 -334.70761 0 440400 -334.70765 -334.70765 1.0591047 3.0093239 0.2664058 -0.098415739 -334.70765 0 440500 -334.70765 -334.70765 0.007826177 1.676189 0.57857418 -2.2312846 -334.70765 0 440600 -334.70765 -334.70765 0.023606864 0.13663774 -0.019206859 -0.046610292 -334.70765 0 440700 -334.70765 -334.70765 -0.059008074 -0.06206277 -0.020065668 -0.094895783 -334.70765 0 440800 -334.70765 -334.70765 0.046897221 0.057387864 0.033770279 0.04953352 -334.70765 0 440900 -334.70765 -334.70765 0.065822519 0.061366761 0.096281625 0.039819172 -334.70765 0 441000 -334.70765 -334.70765 -9.3192378e-05 -0.0021004208 0.00063443876 0.0011864049 -334.70765 0 441100 -334.70765 -334.70765 0.00050877535 0.0016677658 0.0013167389 -0.0014581786 -334.70765 0 441200 -334.70765 -334.70765 -8.7761182e-07 -7.5759387e-07 -1.7385804e-06 -1.3666118e-07 -334.70765 0 441300 -334.70765 -334.70765 -1.4730281e-07 -2.131246e-07 -1.0491116e-07 -1.2387266e-07 -334.70765 0 441356 -334.70765 -334.70765 -7.8446969e-10 -7.2822427e-10 -2.2635813e-09 6.383965e-10 -334.70765 0 Loop time of 32.7344 on 1 procs for 1141 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.705824394 -334.707654535 -334.707654535 Force two-norm initial, final = 0.663509 1.74665e-11 Force max component initial, final = 0.576856 3.76166e-12 Final line search alpha, max atom move = 1 3.76166e-12 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.285 | 30.285 | 30.285 | 0.0 | 92.52 Neigh | 0.58435 | 0.58435 | 0.58435 | 0.0 | 1.79 Comm | 0.61714 | 0.61714 | 0.61714 | 0.0 | 1.89 Output | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.00 Modify | 0.0024436 | 0.0024436 | 0.0024436 | 0.0 | 0.01 Other | | 1.245 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46143 ave 46143 max 46143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46143 Ave neighs/atom = 397.784 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 : 441356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441356 -334.76164 -334.76164 -61.647151 152.6434 -6.5750985 -331.00976 -334.76164 0 441400 -334.7625 -334.7625 5.8137697 -20.899871 -2.5262321 40.867412 -334.7625 0 441500 -334.76256 -334.76256 -1.8363255 -2.9647614 0.51607114 -3.0602862 -334.76256 0 441600 -334.76256 -334.76256 1.0008182 1.0882944 1.0974434 0.81671674 -334.76256 0 441700 -334.76256 -334.76256 0.21740475 0.14616473 0.34443474 0.16161478 -334.76256 0 441800 -334.76256 -334.76256 0.017029845 0.015301802 0.033487139 0.0023005955 -334.76256 0 441900 -334.76256 -334.76256 -0.00056215334 -0.00086973501 -0.0020645081 0.0012477831 -334.76256 0 441940 -334.76256 -334.76256 -0.00082809629 -0.0012411461 -0.00099399384 -0.00024914892 -334.76256 0 Loop time of 16.7339 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.761635473 -334.762560704 -334.762560704 Force two-norm initial, final = 0.45186 2.76377e-06 Force max component initial, final = 0.395194 1.48142e-06 Final line search alpha, max atom move = 1 1.48142e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.302 | 15.302 | 15.302 | 0.0 | 91.45 Neigh | 0.28984 | 0.28984 | 0.28984 | 0.0 | 1.73 Comm | 0.32216 | 0.32216 | 0.32216 | 0.0 | 1.93 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.01 Other | | 0.818 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 441940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441940 -334.79073 -334.79073 -22.973948 71.662174 21.939295 -162.52331 -334.79073 0 442000 -334.79097 -334.79097 1.0056926 -5.111342 -1.2354295 9.3638494 -334.79097 0 442100 -334.79098 -334.79098 0.32082753 0.30009311 0.028408126 0.63398134 -334.79098 0 442200 -334.79099 -334.79099 -0.39149361 -0.39321028 -0.73513313 -0.046137414 -334.79099 0 442300 -334.79099 -334.79099 -0.023702175 -0.072059195 -0.01662642 0.017579091 -334.79099 0 442400 -334.79099 -334.79099 0.021532784 0.030855433 0.014098435 0.019644483 -334.79099 0 442500 -334.79099 -334.79099 0.0004368782 0.00086257525 0.000862812 -0.00041475266 -334.79099 0 442600 -334.79099 -334.79099 -9.4947469e-06 -1.2840446e-05 0.00016205688 -0.00017770067 -334.79099 0 442700 -334.79099 -334.79099 1.7680785e-07 1.4064391e-05 -1.0859742e-05 -2.6742249e-06 -334.79099 0 442775 -334.79099 -334.79099 1.086309e-09 -4.5841025e-09 3.4460618e-09 4.3969676e-09 -334.79099 0 Loop time of 23.8101 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 = -334.790729649 -334.790986371 -334.790986371 Force two-norm initial, final = 0.223189 1.52998e-11 Force max component initial, final = 0.194019 5.47185e-12 Final line search alpha, max atom move = 1 5.47185e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.961 | 21.961 | 21.961 | 0.0 | 92.23 Neigh | 0.26418 | 0.26418 | 0.26418 | 0.0 | 1.11 Comm | 0.4619 | 0.4619 | 0.4619 | 0.0 | 1.94 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 0.01 Other | | 1.121 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46122 ave 46122 max 46122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46122 Ave neighs/atom = 397.603 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 : 442775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442775 -334.79018 -334.79018 12.54989 -31.67699 48.091409 21.23525 -334.79018 0 442800 -334.7902 -334.7902 -0.86887288 -7.3257094 0.14579452 4.5732963 -334.7902 0 442900 -334.7902 -334.7902 -0.13672402 0.12600765 -0.25869865 -0.27748105 -334.7902 0 443000 -334.7902 -334.7902 0.098011835 0.040678776 0.064208224 0.1891485 -334.7902 0 443100 -334.7902 -334.7902 -0.020762296 -0.049351554 0.061372645 -0.074307978 -334.7902 0 443200 -334.7902 -334.7902 0.0041776398 0.0055537012 0.0047868533 0.0021923649 -334.7902 0 443300 -334.7902 -334.7902 1.9878734e-05 1.1641495e-05 1.6886376e-05 3.1108332e-05 -334.7902 0 443360 -334.7902 -334.7902 -2.0291135e-05 -4.5065145e-05 -1.7174592e-05 1.3663329e-06 -334.7902 0 Loop time of 16.5272 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 = -334.790184566 -334.79020311 -334.79020311 Force two-norm initial, final = 0.0754261 6.15013e-08 Force max component initial, final = 0.0574091 5.37995e-08 Final line search alpha, max atom move = 1 5.37995e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.539 | 15.539 | 15.539 | 0.0 | 94.02 Neigh | 0.083278 | 0.083278 | 0.083278 | 0.0 | 0.50 Comm | 0.13608 | 0.13608 | 0.13608 | 0.0 | 0.82 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.01 Other | | 0.7672 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443360 -334.76074 -334.76074 33.688499 -143.0689 60.236776 183.89762 -334.76074 0 443400 -334.76102 -334.76102 4.44741 0.46770722 5.6505158 7.2240069 -334.76102 0 443500 -334.76104 -334.76104 0.020820173 0.0033709885 -0.36710593 0.42619547 -334.76104 0 443600 -334.76104 -334.76104 0.24338721 0.53283983 0.33249263 -0.13517083 -334.76104 0 443700 -334.76104 -334.76104 -0.0083783887 0.0083585926 -0.01801063 -0.015483129 -334.76104 0 443745 -334.76104 -334.76104 -0.027776053 -0.032461559 -0.030450509 -0.020416091 -334.76104 0 Loop time of 11.2265 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.760735875 -334.761037048 -334.761037048 Force two-norm initial, final = 0.295402 6.79575e-05 Force max component initial, final = 0.219531 3.87593e-05 Final line search alpha, max atom move = 1 3.87593e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.132 | 10.132 | 10.132 | 0.0 | 90.25 Neigh | 0.38371 | 0.38371 | 0.38371 | 0.0 | 3.42 Comm | 0.22942 | 0.22942 | 0.22942 | 0.0 | 2.04 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.01 Other | | 0.4807 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 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 : 443745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443745 -334.7062 -334.7062 73.610766 -225.95205 87.850753 358.93359 -334.7062 0 443800 -334.70717 -334.70717 3.4944833 7.6803071 4.6677424 -1.8645996 -334.70717 0 443900 -334.7072 -334.7072 0.84970961 1.6807124 2.2260436 -1.3576272 -334.7072 0 444000 -334.7072 -334.7072 -0.26094179 -0.62201843 0.005488283 -0.16629523 -334.7072 0 444100 -334.7072 -334.7072 0.24894508 0.16750005 0.39749132 0.18184386 -334.7072 0 444200 -334.7072 -334.7072 0.018124771 0.016531554 0.018087436 0.019755321 -334.7072 0 444300 -334.7072 -334.7072 -0.00087634772 -0.0034617735 0.0058803578 -0.0050476274 -334.7072 0 444400 -334.7072 -334.7072 -0.00010791781 -0.00012557613 -9.4804194e-05 -0.00010337311 -334.7072 0 444500 -334.7072 -334.7072 7.8434846e-08 -3.9987009e-07 -3.5448093e-07 9.8965556e-07 -334.7072 0 444511 -334.7072 -334.7072 -6.3291109e-08 6.4077481e-08 -4.8601767e-07 2.3206686e-07 -334.7072 0 Loop time of 21.7679 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.706195568 -334.707197884 -334.707197884 Force two-norm initial, final = 0.531846 1.08094e-09 Force max component initial, final = 0.428505 5.80216e-10 Final line search alpha, max atom move = 1 5.80216e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.917 | 19.917 | 19.917 | 0.0 | 91.50 Neigh | 0.4939 | 0.4939 | 0.4939 | 0.0 | 2.27 Comm | 0.3246 | 0.3246 | 0.3246 | 0.0 | 1.49 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0016494 | 0.0016494 | 0.0016494 | 0.0 | 0.01 Other | | 1.031 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444511 -334.63307 -334.63307 101.3176 -283.78604 108.96839 478.77044 -334.63307 0 444600 -334.63478 -334.63478 -6.4380885 -23.293888 0.10512801 3.8744943 -334.63478 0 444700 -334.6348 -334.6348 1.1464084 1.1131403 4.6103688 -2.2842839 -334.6348 0 444800 -334.63481 -334.63481 -0.79659051 -1.0492024 -1.2868175 -0.053751576 -334.63481 0 444900 -334.63481 -334.63481 -0.30794669 0.24864368 -0.96551829 -0.20696545 -334.63481 0 445000 -334.63481 -334.63481 0.00018413939 -0.0014384507 0.00018763373 0.0018032351 -334.63481 0 445100 -334.63481 -334.63481 7.0681486e-06 1.7943101e-05 2.3191305e-06 9.4221404e-07 -334.63481 0 445118 -334.63481 -334.63481 4.4441286e-05 4.5048593e-05 2.6691132e-05 6.1584133e-05 -334.63481 0 Loop time of 17.6867 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 = -334.633072161 -334.634808698 -334.634808698 Force two-norm initial, final = 0.697556 9.67878e-08 Force max component initial, final = 0.571631 7.35182e-08 Final line search alpha, max atom move = 1 7.35182e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.315 | 16.315 | 16.315 | 0.0 | 92.24 Neigh | 0.38988 | 0.38988 | 0.38988 | 0.0 | 2.20 Comm | 0.16901 | 0.16901 | 0.16901 | 0.0 | 0.96 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.01 Other | | 0.8117 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46060 ave 46060 max 46060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46060 Ave neighs/atom = 397.069 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 : 445118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445118 -334.54884 -334.54884 116.64963 -327.78687 112.19181 565.54395 -334.54884 0 445200 -334.55108 -334.55108 -10.171872 -11.486929 20.922576 -39.951264 -334.55108 0 445300 -334.55114 -334.55114 3.218704 2.1970194 3.820718 3.6383745 -334.55114 0 445400 -334.55114 -334.55114 -0.53131387 -0.55492172 -0.52941608 -0.5096038 -334.55114 0 445500 -334.55114 -334.55114 -0.043224229 0.023661084 -0.088913396 -0.064420374 -334.55114 0 445600 -334.55114 -334.55114 -0.00041993628 -0.00046805202 -0.00045130519 -0.00034045162 -334.55114 0 445700 -334.55114 -334.55114 -6.7935526e-07 -6.1603009e-07 -4.5242449e-07 -9.6961121e-07 -334.55114 0 445776 -334.55114 -334.55114 -1.307324e-08 -4.2474344e-10 -1.9913067e-08 -1.8881909e-08 -334.55114 0 Loop time of 19.0947 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 = -334.548841175 -334.551137444 -334.551137444 Force two-norm initial, final = 0.815511 3.73039e-11 Force max component initial, final = 0.675337 2.37794e-11 Final line search alpha, max atom move = 1 2.37794e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.272 | 17.272 | 17.272 | 0.0 | 90.45 Neigh | 0.50482 | 0.50482 | 0.50482 | 0.0 | 2.64 Comm | 0.28302 | 0.28302 | 0.28302 | 0.0 | 1.48 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 0.01 Other | | 1.034 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46026 ave 46026 max 46026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46026 Ave neighs/atom = 396.776 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 : 445776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445776 -334.4608 -334.4608 114.4137 -346.6059 105.00611 584.8409 -334.4608 0 445800 -334.463 -334.463 -6.98044 16.212284 1.5223009 -38.675905 -334.463 0 445900 -334.46326 -334.46326 -0.81855383 -2.24669 -0.76785901 0.55888756 -334.46326 0 446000 -334.46326 -334.46326 0.86467479 1.8638326 0.94051456 -0.21032284 -334.46326 0 446100 -334.46326 -334.46326 0.1297473 0.030300328 0.035086207 0.32385538 -334.46326 0 446200 -334.46326 -334.46326 0.0038903626 0.0088996084 0.0017952893 0.0009761901 -334.46326 0 446241 -334.46326 -334.46326 0.00031633158 -0.00026370468 -0.00044821847 0.0016609179 -334.46326 0 Loop time of 13.4961 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.460798501 -334.46326382 -334.46326382 Force two-norm initial, final = 0.846493 2.09324e-06 Force max component initial, final = 0.6985 1.98338e-06 Final line search alpha, max atom move = 1 1.98338e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.186 | 12.186 | 12.186 | 0.0 | 90.30 Neigh | 0.49498 | 0.49498 | 0.49498 | 0.0 | 3.67 Comm | 0.1562 | 0.1562 | 0.1562 | 0.0 | 1.16 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.021449 | 0.021449 | 0.021449 | 0.0 | 0.16 Other | | 0.6368 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46002 ave 46002 max 46002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46002 Ave neighs/atom = 396.569 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 : 446241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446241 -334.37534 -334.37534 112.24322 -336.70031 96.580281 576.84969 -334.37534 0 446300 -334.37761 -334.37761 5.7867843 3.1251008 8.6251277 5.6101246 -334.37761 0 446400 -334.37767 -334.37767 -1.3498101 -1.8607411 -2.9919202 0.80323108 -334.37767 0 446500 -334.37767 -334.37767 -0.70121025 -1.9780677 -1.1368388 1.0112757 -334.37767 0 446600 -334.37767 -334.37767 0.00071907673 -0.00023819713 0.001026263 0.0013691643 -334.37767 0 446700 -334.37767 -334.37767 -3.9435452e-05 -0.00027673299 0.00012779133 3.0635301e-05 -334.37767 0 446800 -334.37767 -334.37767 2.4267845e-08 -9.0392933e-08 2.8307763e-07 -1.1988116e-07 -334.37767 0 446900 -334.37767 -334.37767 -7.3276685e-08 -7.4543724e-08 -3.2024228e-08 -1.132621e-07 -334.37767 0 447000 -334.37767 -334.37767 -4.8423471e-09 -3.809044e-09 -2.6020641e-09 -8.1159333e-09 -334.37767 0 447068 -334.37767 -334.37767 -4.1173192e-09 2.0168175e-09 -4.5443547e-09 -9.8244202e-09 -334.37767 0 Loop time of 23.7143 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 = -334.375344668 -334.377674677 -334.377674677 Force two-norm initial, final = 0.830332 1.42767e-11 Force max component initial, final = 0.689075 1.1734e-11 Final line search alpha, max atom move = 1 1.1734e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.543 | 21.543 | 21.543 | 0.0 | 90.84 Neigh | 0.44445 | 0.44445 | 0.44445 | 0.0 | 1.87 Comm | 0.49871 | 0.49871 | 0.49871 | 0.0 | 2.10 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0021701 | 0.0021701 | 0.0021701 | 0.0 | 0.01 Other | | 1.226 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45951 ave 45951 max 45951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45951 Ave neighs/atom = 396.129 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 : 447068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447068 -334.29771 -334.29771 108.27612 -296.5053 90.634709 530.69894 -334.29771 0 447100 -334.2995 -334.2995 20.727688 -30.548754 37.42826 55.303559 -334.2995 0 447200 -334.29963 -334.29963 -4.0106861 -12.315824 -0.45887843 0.74264366 -334.29963 0 447300 -334.29964 -334.29964 0.3354732 -1.3466549 -0.74502734 3.0981018 -334.29964 0 447400 -334.29964 -334.29964 0.25064972 0.40434087 0.65057094 -0.30296266 -334.29964 0 447500 -334.29964 -334.29964 -0.33180807 -0.4730325 -0.46326066 -0.059131061 -334.29964 0 447600 -334.29964 -334.29964 -0.20209919 -0.24930184 -0.28254597 -0.074449742 -334.29964 0 447700 -334.29964 -334.29964 -0.16345205 -0.19801814 -0.19570599 -0.096632028 -334.29964 0 447800 -334.29964 -334.29964 -0.058267609 -0.064249207 -0.085968929 -0.02458469 -334.29964 0 447900 -334.29964 -334.29964 7.7767934e-05 -8.1261746e-05 6.1711022e-05 0.00025285453 -334.29964 0 448000 -334.29964 -334.29964 3.1967029e-05 3.1142296e-05 2.0800506e-05 4.3958285e-05 -334.29964 0 448100 -334.29964 -334.29964 1.4407042e-08 7.3113744e-08 2.3468459e-07 -2.6457721e-07 -334.29964 0 448136 -334.29964 -334.29964 -7.4700208e-08 -2.0721615e-07 5.8693754e-08 -7.5578227e-08 -334.29964 0 Loop time of 30.4288 on 1 procs for 1068 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.297706096 -334.299636491 -334.299636491 Force two-norm initial, final = 0.756448 2.74462e-10 Force max component initial, final = 0.634056 2.47674e-10 Final line search alpha, max atom move = 1 2.47674e-10 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.995 | 27.995 | 27.995 | 0.0 | 92.00 Neigh | 0.439 | 0.439 | 0.439 | 0.0 | 1.44 Comm | 0.41649 | 0.41649 | 0.41649 | 0.0 | 1.37 Output | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.00 Modify | 0.0026734 | 0.0026734 | 0.0026734 | 0.0 | 0.01 Other | | 1.575 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45945 ave 45945 max 45945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45945 Ave neighs/atom = 396.078 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 : 448136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448136 -334.23199 -334.23199 91.581656 -259.44734 73.641926 460.55038 -334.23199 0 448200 -334.23337 -334.23337 7.9643803 -5.4148944 16.852997 12.455038 -334.23337 0 448300 -334.2334 -334.2334 -0.41383292 -1.5545491 1.0922167 -0.77916633 -334.2334 0 448400 -334.2334 -334.2334 -0.78109732 -0.80424969 -0.74721649 -0.79182578 -334.2334 0 448500 -334.2334 -334.2334 -0.14551446 -0.051010022 -0.23583112 -0.14970224 -334.2334 0 448600 -334.2334 -334.2334 -0.019737295 -0.037272642 -0.015091178 -0.0068480647 -334.2334 0 448667 -334.2334 -334.2334 -0.0057581363 -0.022579889 -0.0080045374 0.013310018 -334.2334 0 Loop time of 15.4679 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 = -334.231985836 -334.233396012 -334.233396012 Force two-norm initial, final = 0.656031 3.29197e-05 Force max component initial, final = 0.55034 2.69916e-05 Final line search alpha, max atom move = 1 2.69916e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.283 | 14.283 | 14.283 | 0.0 | 92.34 Neigh | 0.22565 | 0.22565 | 0.22565 | 0.0 | 1.46 Comm | 0.26061 | 0.26061 | 0.26061 | 0.0 | 1.68 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.01 Other | | 0.6969 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45904 ave 45904 max 45904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45904 Ave neighs/atom = 395.724 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 : 448667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448667 -334.1811 -334.1811 58.808907 -215.01923 51.825945 339.62001 -334.1811 0 448700 -334.18187 -334.18187 29.479536 8.5879311 55.606627 24.24405 -334.18187 0 448800 -334.18191 -334.18191 5.8511754 6.7918206 6.2820127 4.4796929 -334.18191 0 448900 -334.18191 -334.18191 -1.2781512 0.079112222 -1.3683068 -2.5452589 -334.18191 0 449000 -334.18191 -334.18191 0.42608137 0.34052154 0.45703315 0.48068942 -334.18191 0 449100 -334.18191 -334.18191 -0.15819657 -0.096693259 -0.19396908 -0.18392738 -334.18191 0 449200 -334.18191 -334.18191 -0.0081592672 0.010897459 0.00029525363 -0.035670514 -334.18191 0 449300 -334.18191 -334.18191 0.0011218524 0.0032329641 0.0023666102 -0.0022340171 -334.18191 0 449386 -334.18191 -334.18191 -1.6085148e-06 0.00035277952 0.00024444021 -0.00060204527 -334.18191 0 Loop time of 20.6023 on 1 procs for 719 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.181099511 -334.181912806 -334.181912806 Force two-norm initial, final = 0.498664 1.03131e-06 Force max component initial, final = 0.405894 7.19468e-07 Final line search alpha, max atom move = 1 7.19468e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.836 | 18.836 | 18.836 | 0.0 | 91.42 Neigh | 0.38327 | 0.38327 | 0.38327 | 0.0 | 1.86 Comm | 0.29811 | 0.29811 | 0.29811 | 0.0 | 1.45 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.022172 | 0.022172 | 0.022172 | 0.0 | 0.11 Other | | 1.063 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45900 ave 45900 max 45900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45900 Ave neighs/atom = 395.69 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 : 449386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449386 -334.14702 -334.14702 48.792617 -139.73884 38.589422 247.52727 -334.14702 0 449400 -334.14734 -334.14734 -10.417169 -9.6269104 -8.0030784 -13.621519 -334.14734 0 449500 -334.1474 -334.1474 0.05013351 2.2691035 -0.22650213 -1.8922009 -334.1474 0 449600 -334.14741 -334.14741 -0.93236398 -1.2355666 -0.52350541 -1.03802 -334.14741 0 449700 -334.14741 -334.14741 0.45344582 0.1922856 1.199496 -0.031444165 -334.14741 0 449800 -334.14741 -334.14741 0.26423203 0.40934247 0.30587005 0.077483558 -334.14741 0 449900 -334.14741 -334.14741 0.00029309267 0.00083029131 0.00044793938 -0.00039895268 -334.14741 0 449988 -334.14741 -334.14741 3.5854548e-05 2.6162527e-05 2.9230075e-05 5.2171041e-05 -334.14741 0 Loop time of 17.227 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 = -334.147021599 -334.14740705 -334.14740705 Force two-norm initial, final = 0.352155 8.09803e-08 Force max component initial, final = 0.295862 6.23551e-08 Final line search alpha, max atom move = 1 6.23551e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.618 | 15.618 | 15.618 | 0.0 | 90.66 Neigh | 0.36917 | 0.36917 | 0.36917 | 0.0 | 2.14 Comm | 0.26337 | 0.26337 | 0.26337 | 0.0 | 1.53 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.042208 | 0.042208 | 0.042208 | 0.0 | 0.25 Other | | 0.9341 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45908 ave 45908 max 45908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45908 Ave neighs/atom = 395.759 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449988 -334.13108 -334.13108 9.5490678 -76.22884 8.2232122 96.652831 -334.13108 0 450000 -334.13115 -334.13115 -9.0210632 -8.1841045 5.3786387 -24.257724 -334.13115 0 450100 -334.13116 -334.13116 -0.40744767 -0.3071043 -1.2782476 0.36300886 -334.13116 0 450200 -334.13116 -334.13116 0.44086906 0.34702876 0.69713514 0.27844327 -334.13116 0 450300 -334.13116 -334.13116 -0.01295784 0.064873958 0.065544875 -0.16929235 -334.13116 0 450400 -334.13116 -334.13116 0.0044298096 0.0088132508 0.0057115811 -0.0012354031 -334.13116 0 450489 -334.13116 -334.13116 0.0033971306 0.004795367 0.0036355029 0.0017605217 -334.13116 0 Loop time of 14.2341 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.131080493 -334.131164115 -334.131164115 Force two-norm initial, final = 0.152333 9.12891e-06 Force max component initial, final = 0.115535 5.73263e-06 Final line search alpha, max atom move = 1 5.73263e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.199 | 13.199 | 13.199 | 0.0 | 92.73 Neigh | 0.081734 | 0.081734 | 0.081734 | 0.0 | 0.57 Comm | 0.21213 | 0.21213 | 0.21213 | 0.0 | 1.49 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.021617 | 0.021617 | 0.021617 | 0.0 | 0.15 Other | | 0.7197 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45948 ave 45948 max 45948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45948 Ave neighs/atom = 396.103 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 : 450489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450489 -334.13378 -334.13378 -9.7514695 3.3396139 -9.6866671 -22.907355 -334.13378 0 450500 -334.13379 -334.13379 -1.1979239 -1.2237117 0.91151522 -3.2815752 -334.13379 0 450600 -334.13379 -334.13379 0.15323369 -0.35240979 0.72002547 0.092085389 -334.13379 0 450700 -334.13379 -334.13379 0.026219409 -0.23928018 0.42584497 -0.10790657 -334.13379 0 450800 -334.13379 -334.13379 -0.017678881 -0.042346929 0.045636024 -0.056325737 -334.13379 0 450900 -334.13379 -334.13379 -5.6959003e-05 -0.0011248862 0.0010594419 -0.00010543268 -334.13379 0 451000 -334.13379 -334.13379 1.2698836e-07 1.0253199e-07 5.1187147e-08 2.2724596e-07 -334.13379 0 451050 -334.13379 -334.13379 -5.9776879e-09 -1.8015298e-08 1.393896e-08 -1.3856726e-08 -334.13379 0 Loop time of 15.8626 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 = -334.133782389 -334.133792773 -334.133792773 Force two-norm initial, final = 0.0329234 3.33325e-11 Force max component initial, final = 0.0273832 2.15349e-11 Final line search alpha, max atom move = 1 2.15349e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.76 | 14.76 | 14.76 | 0.0 | 93.05 Neigh | 0.068721 | 0.068721 | 0.068721 | 0.0 | 0.43 Comm | 0.19229 | 0.19229 | 0.19229 | 0.0 | 1.21 Output | 0.016483 | 0.016483 | 0.016483 | 0.0 | 0.10 Modify | 0.0014477 | 0.0014477 | 0.0014477 | 0.0 | 0.01 Other | | 0.8234 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45956 ave 45956 max 45956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45956 Ave neighs/atom = 396.172 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 : 451050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451050 -334.15504 -334.15504 -40.677225 74.47354 -33.683654 -162.82156 -334.15504 0 451100 -334.15519 -334.15519 -2.9933676 -5.2297283 -0.22898253 -3.521392 -334.15519 0 451200 -334.1552 -334.1552 -0.047422803 1.0455193 -1.3378762 0.15008847 -334.1552 0 451300 -334.1552 -334.1552 0.60166261 1.3791653 0.91365113 -0.48782859 -334.1552 0 451400 -334.1552 -334.1552 0.17969559 0.65498061 -0.19627206 0.080378222 -334.1552 0 451500 -334.1552 -334.1552 -0.001542761 -0.0024861287 -0.0017774635 -0.00036469078 -334.1552 0 451600 -334.1552 -334.1552 -3.4527216e-06 -1.0616312e-05 -1.7924575e-05 1.8182723e-05 -334.1552 0 451700 -334.1552 -334.1552 1.4011475e-08 3.4446368e-09 4.23787e-08 -3.7889127e-09 -334.1552 0 451704 -334.1552 -334.1552 2.9230263e-08 1.3126387e-07 -1.3144109e-07 8.7868006e-08 -334.1552 0 Loop time of 18.7074 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 = -334.155037707 -334.155204115 -334.155204115 Force two-norm initial, final = 0.223716 3.60166e-10 Force max component initial, final = 0.194632 1.57116e-10 Final line search alpha, max atom move = 1 1.57116e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.135 | 17.135 | 17.135 | 0.0 | 91.60 Neigh | 0.20162 | 0.20162 | 0.20162 | 0.0 | 1.08 Comm | 0.32795 | 0.32795 | 0.32795 | 0.0 | 1.75 Output | 0.020731 | 0.020731 | 0.020731 | 0.0 | 0.11 Modify | 0.038129 | 0.038129 | 0.038129 | 0.0 | 0.20 Other | | 0.9835 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45960 ave 45960 max 45960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45960 Ave neighs/atom = 396.207 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 : 451704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451704 -334.19407 -334.19407 -64.989045 149.2676 -48.4562 -295.77854 -334.19407 0 451800 -334.19459 -334.19459 -3.533692 2.9931628 -5.868274 -7.7259649 -334.19459 0 451900 -334.1946 -334.1946 0.23945981 0.69833793 0.22966153 -0.20962001 -334.1946 0 452000 -334.1946 -334.1946 0.0038525447 -0.027064261 0.044951889 -0.0063299943 -334.1946 0 452100 -334.1946 -334.1946 1.1084194e-06 2.5905809e-05 2.3907376e-05 -4.6487926e-05 -334.1946 0 452200 -334.1946 -334.1946 -6.1585365e-09 -2.071202e-08 1.3248678e-08 -1.1012267e-08 -334.1946 0 452300 -334.1946 -334.1946 2.5876408e-08 2.8241762e-08 1.8658949e-08 3.0728513e-08 -334.1946 0 452390 -334.1946 -334.1946 -2.7994772e-10 3.9022867e-09 -3.7061528e-09 -1.0359771e-09 -334.1946 0 Loop time of 19.9139 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 = -334.194070271 -334.194598383 -334.194598383 Force two-norm initial, final = 0.410409 6.69062e-12 Force max component initial, final = 0.353542 4.66336e-12 Final line search alpha, max atom move = 1 4.66336e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.908 | 17.908 | 17.908 | 0.0 | 89.93 Neigh | 0.76263 | 0.76263 | 0.76263 | 0.0 | 3.83 Comm | 0.27753 | 0.27753 | 0.27753 | 0.0 | 1.39 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0018363 | 0.0018363 | 0.0018363 | 0.0 | 0.01 Other | | 0.9633 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45993 ave 45993 max 45993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45993 Ave neighs/atom = 396.491 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 : 452390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452390 -334.24947 -334.24947 -69.913882 219.67514 -58.025176 -371.39161 -334.24947 0 452400 -334.25019 -334.25019 73.578121 174.6035 147.61539 -101.48453 -334.25019 0 452500 -334.25044 -334.25044 -2.5488692 -4.1955387 1.9389686 -5.3900376 -334.25044 0 452600 -334.25045 -334.25045 0.23692266 0.44921739 0.30513583 -0.043585246 -334.25045 0 452700 -334.25045 -334.25045 0.083081806 0.011815027 0.2643341 -0.026903709 -334.25045 0 452800 -334.25045 -334.25045 -0.0063706109 0.0010499076 -0.014135802 -0.006025938 -334.25045 0 452819 -334.25045 -334.25045 0.0048873378 0.01273828 -0.0058512814 0.0077750152 -334.25045 0 Loop time of 12.6555 on 1 procs for 429 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.249468815 -334.250446634 -334.250446634 Force two-norm initial, final = 0.535322 1.97115e-05 Force max component initial, final = 0.443875 1.52199e-05 Final line search alpha, max atom move = 1 1.52199e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.59 | 11.59 | 11.59 | 0.0 | 91.58 Neigh | 0.49073 | 0.49073 | 0.49073 | 0.0 | 3.88 Comm | 0.15897 | 0.15897 | 0.15897 | 0.0 | 1.26 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.01 Other | | 0.4145 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46014 ave 46014 max 46014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46014 Ave neighs/atom = 396.672 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452819 -334.31904 -334.31904 -89.146472 272.17967 -78.893075 -460.72601 -334.31904 0 452900 -334.32052 -334.32052 0.017917913 0.24342149 10.89802 -11.087688 -334.32052 0 453000 -334.32054 -334.32054 -1.4483089 -2.6148325 -0.7551343 -0.97496002 -334.32054 0 453100 -334.32054 -334.32054 0.11396375 0.17261322 -0.43283442 0.60211244 -334.32054 0 453200 -334.32055 -334.32055 -0.49589401 -0.5679929 -0.34230178 -0.57738735 -334.32055 0 453300 -334.32055 -334.32055 -0.012724391 -0.0072518033 -0.009387428 -0.021533941 -334.32055 0 453386 -334.32055 -334.32055 0.006520901 0.0058099598 0.0049371101 0.008815633 -334.32055 0 Loop time of 16.7899 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.319039561 -334.320545138 -334.320545138 Force two-norm initial, final = 0.664963 1.82153e-05 Force max component initial, final = 0.550574 1.05359e-05 Final line search alpha, max atom move = 1 1.05359e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.018 | 15.018 | 15.018 | 0.0 | 89.45 Neigh | 1.0052 | 1.0052 | 1.0052 | 0.0 | 5.99 Comm | 0.24187 | 0.24187 | 0.24187 | 0.0 | 1.44 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.01 Other | | 0.5234 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46037 ave 46037 max 46037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46037 Ave neighs/atom = 396.871 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 : 453386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453386 -334.39949 -334.39949 -100.39524 307.79586 -86.492524 -522.48905 -334.39949 0 453400 -334.4011 -334.4011 32.997605 30.776732 122.39522 -54.179134 -334.4011 0 453500 -334.40147 -334.40147 5.950545 4.386582 14.451909 -0.98685616 -334.40147 0 453600 -334.40148 -334.40148 1.6253275 4.4974308 0.78674051 -0.40818875 -334.40148 0 453700 -334.40148 -334.40148 0.083207941 0.11220064 -0.80863511 0.94605829 -334.40148 0 453800 -334.40148 -334.40148 0.052004075 0.11710781 0.0308243 0.0080801183 -334.40148 0 453900 -334.40148 -334.40148 0.0054499324 0.01057831 -0.0030529565 0.0088244434 -334.40148 0 454000 -334.40148 -334.40148 -0.0021114786 -0.013558513 0.00260373 0.0046203469 -334.40148 0 454100 -334.40148 -334.40148 8.8582206e-07 -4.0269491e-06 -8.553531e-06 1.5237946e-05 -334.40148 0 454112 -334.40148 -334.40148 1.320692e-06 2.8765084e-06 2.0022461e-06 -9.1667849e-07 -334.40148 0 Loop time of 21.1479 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 = -334.399491078 -334.401484178 -334.401484178 Force two-norm initial, final = 0.753463 1.44995e-07 Force max component initial, final = 0.624286 3.16835e-08 Final line search alpha, max atom move = 1 3.16835e-08 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.615 | 18.615 | 18.615 | 0.0 | 88.02 Neigh | 0.77679 | 0.77679 | 0.77679 | 0.0 | 3.67 Comm | 0.53792 | 0.53792 | 0.53792 | 0.0 | 2.54 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0018284 | 0.0018284 | 0.0018284 | 0.0 | 0.01 Other | | 1.216 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46065 ave 46065 max 46065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46065 Ave neighs/atom = 397.112 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 : 454112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454112 -334.4863 -334.4863 -103.82234 333.4795 -94.689111 -550.2574 -334.4863 0 454200 -334.48854 -334.48854 -1.0135827 5.0227882 -16.184907 8.1213712 -334.48854 0 454300 -334.48859 -334.48859 0.91306894 1.0272806 2.4392546 -0.72732839 -334.48859 0 454400 -334.48859 -334.48859 0.35367765 -0.075069283 1.1518645 -0.01576225 -334.48859 0 454500 -334.48859 -334.48859 0.0093654746 0.0035154378 0.015912181 0.0086688052 -334.48859 0 454514 -334.48859 -334.48859 -9.6785522e-06 -9.1614592e-05 0.00080877107 -0.00074619213 -334.48859 0 Loop time of 12.2598 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.486295334 -334.488592683 -334.488592683 Force two-norm initial, final = 0.800188 8.33615e-06 Force max component initial, final = 0.657354 2.07098e-06 Final line search alpha, max atom move = 1 2.07098e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.546 | 10.546 | 10.546 | 0.0 | 86.02 Neigh | 0.8525 | 0.8525 | 0.8525 | 0.0 | 6.95 Comm | 0.23847 | 0.23847 | 0.23847 | 0.0 | 1.95 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.01 Other | | 0.6219 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46121 ave 46121 max 46121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46121 Ave neighs/atom = 397.595 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 : 454514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454514 -334.5738 -334.5738 -108.75662 328.39686 -100.49539 -554.17132 -334.5738 0 454600 -334.57612 -334.57612 -0.18036161 10.372608 -17.965197 7.0515043 -334.57612 0 454700 -334.57615 -334.57615 0.10837275 0.19053744 -0.25999303 0.39457382 -334.57615 0 454800 -334.57615 -334.57615 0.024019742 -0.042154098 0.043945088 0.070268236 -334.57615 0 454900 -334.57615 -334.57615 0.0046072097 0.0047011656 0.0047256949 0.0043947685 -334.57615 0 454953 -334.57615 -334.57615 4.4607697e-07 2.8066695e-05 -6.4968975e-06 -2.0231566e-05 -334.57615 0 Loop time of 13.1176 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 = -334.573799499 -334.576152053 -334.576152053 Force two-norm initial, final = 0.802106 6.63091e-08 Force max component initial, final = 0.661918 3.35075e-08 Final line search alpha, max atom move = 1 3.35075e-08 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.826 | 11.826 | 11.826 | 0.0 | 90.15 Neigh | 0.50039 | 0.50039 | 0.50039 | 0.0 | 3.81 Comm | 0.14526 | 0.14526 | 0.14526 | 0.0 | 1.11 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.042005 | 0.042005 | 0.042005 | 0.0 | 0.32 Other | | 0.604 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46139 ave 46139 max 46139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46139 Ave neighs/atom = 397.75 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454953 -334.65531 -334.65531 -98.615251 314.67834 -100.18194 -510.34216 -334.65531 0 455000 -334.65726 -334.65726 -1.8129055 40.058254 -17.051694 -28.445277 -334.65726 0 455100 -334.65737 -334.65737 -2.377614 4.3758727 -5.7507657 -5.7579489 -334.65737 0 455200 -334.65737 -334.65737 -0.28268387 -1.8424702 4.0377225 -3.0433039 -334.65737 0 455300 -334.65738 -334.65738 0.52116082 1.1530737 1.166737 -0.75632817 -334.65738 0 455400 -334.65738 -334.65738 0.00073029437 0.44654195 -0.17216489 -0.27218618 -334.65738 0 455500 -334.65738 -334.65738 0.011209709 0.0025325523 0.015464328 0.015632248 -334.65738 0 455600 -334.65738 -334.65738 -0.00054202174 -0.00060794503 -0.00090249514 -0.00011562505 -334.65738 0 455700 -334.65738 -334.65738 5.7144295e-06 -6.6122703e-06 4.3634648e-05 -1.9879089e-05 -334.65738 0 455754 -334.65738 -334.65738 -2.387969e-07 -5.1661232e-07 5.626336e-08 -2.5604175e-07 -334.65738 0 Loop time of 23.4495 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 = -334.655305306 -334.657377217 -334.657377217 Force two-norm initial, final = 0.747529 6.98207e-10 Force max component initial, final = 0.609463 6.16657e-10 Final line search alpha, max atom move = 1 6.16657e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.204 | 21.204 | 21.204 | 0.0 | 90.42 Neigh | 0.85725 | 0.85725 | 0.85725 | 0.0 | 3.66 Comm | 0.3914 | 0.3914 | 0.3914 | 0.0 | 1.67 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.022465 | 0.022465 | 0.022465 | 0.0 | 0.10 Other | | 0.974 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46166 ave 46166 max 46166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46166 Ave neighs/atom = 397.983 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455754 -334.72362 -334.72362 -81.992938 267.77741 -89.640701 -424.11552 -334.72362 0 455800 -334.72501 -334.72501 -9.9075124 -29.924263 -67.573964 67.77569 -334.72501 0 455900 -334.72507 -334.72507 0.79951599 1.5071728 0.98375422 -0.092379068 -334.72507 0 456000 -334.72507 -334.72507 -0.65281205 -1.3094632 -0.49092476 -0.15804822 -334.72507 0 456100 -334.72507 -334.72507 -0.0061554807 -0.031962427 -0.0033487972 0.016844782 -334.72507 0 456200 -334.72507 -334.72507 -0.013204064 -0.013039696 -0.012613386 -0.013959111 -334.72507 0 456257 -334.72507 -334.72507 -5.138877e-05 -0.00016883182 1.3117216e-05 1.5482905e-06 -334.72507 0 Loop time of 14.5808 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 = -334.723616789 -334.725073073 -334.725073073 Force two-norm initial, final = 0.626427 4.57836e-07 Force max component initial, final = 0.506407 2.01508e-07 Final line search alpha, max atom move = 1 2.01508e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.318 | 13.318 | 13.318 | 0.0 | 91.34 Neigh | 0.2485 | 0.2485 | 0.2485 | 0.0 | 1.70 Comm | 0.32952 | 0.32952 | 0.32952 | 0.0 | 2.26 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.01 Other | | 0.6833 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46171 ave 46171 max 46171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46171 Ave neighs/atom = 398.026 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456257 -334.77149 -334.77149 -58.882794 205.85373 -75.537322 -306.96479 -334.77149 0 456300 -334.7722 -334.7722 4.5115753 10.085193 -7.6507294 11.100262 -334.7722 0 456400 -334.77223 -334.77223 -0.46212203 0.4872321 0.029057406 -1.9026556 -334.77223 0 456500 -334.77223 -334.77223 0.72923389 2.0863033 -0.13284085 0.23423923 -334.77223 0 456600 -334.77223 -334.77223 -0.29582921 0.11242408 -0.77764333 -0.22226838 -334.77223 0 456700 -334.77223 -334.77223 -0.0044080132 -0.0051970719 -0.0048532235 -0.0031737442 -334.77223 0 456774 -334.77223 -334.77223 -1.0994643e-05 -4.1500197e-06 -3.1387552e-05 2.5536436e-06 -334.77223 0 Loop time of 14.9282 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.771490522 -334.772231749 -334.772231749 Force two-norm initial, final = 0.462529 1.64087e-07 Force max component initial, final = 0.366478 3.79783e-08 Final line search alpha, max atom move = 1 3.79783e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.755 | 13.755 | 13.755 | 0.0 | 92.14 Neigh | 0.28447 | 0.28447 | 0.28447 | 0.0 | 1.91 Comm | 0.2039 | 0.2039 | 0.2039 | 0.0 | 1.37 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.021759 | 0.021759 | 0.021759 | 0.0 | 0.15 Other | | 0.6628 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46135 ave 46135 max 46135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46135 Ave neighs/atom = 397.716 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 : 456774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456774 -334.7931 -334.7931 -25.663257 108.22805 -53.698411 -131.51941 -334.7931 0 456800 -334.79324 -334.79324 9.3938614 15.293406 -7.4435398 20.331718 -334.79324 0 456900 -334.79326 -334.79326 -0.049658109 1.7347848 0.27073513 -2.1544942 -334.79326 0 457000 -334.79326 -334.79326 -0.55960269 -0.58886291 -0.39531245 -0.69463272 -334.79326 0 457100 -334.79326 -334.79326 0.082096151 0.11631231 0.072192162 0.057783986 -334.79326 0 457200 -334.79326 -334.79326 0.0026209772 0.0096519026 -0.0011644881 -0.000624483 -334.79326 0 457300 -334.79326 -334.79326 -0.00037726928 -0.00014831875 -0.00063778776 -0.00034570132 -334.79326 0 457365 -334.79326 -334.79326 -5.7120079e-06 -2.0051272e-05 -1.6797763e-05 1.9713011e-05 -334.79326 0 Loop time of 16.9857 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 = -334.793096233 -334.793262776 -334.793262776 Force two-norm initial, final = 0.219002 7.88028e-08 Force max component initial, final = 0.157004 2.3933e-08 Final line search alpha, max atom move = 1 2.3933e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.409 | 15.409 | 15.409 | 0.0 | 90.72 Neigh | 0.32357 | 0.32357 | 0.32357 | 0.0 | 1.90 Comm | 0.38827 | 0.38827 | 0.38827 | 0.0 | 2.29 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 0.01 Other | | 0.8629 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46142 ave 46142 max 46142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46142 Ave neighs/atom = 397.776 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 : 457365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457365 -334.78521 -334.78521 14.813876 13.303266 -26.416053 57.554415 -334.78521 0 457400 -334.78525 -334.78525 1.9383238 3.8859538 2.8956165 -0.96659885 -334.78525 0 457500 -334.78525 -334.78525 0.063107459 0.081481452 0.053197491 0.054643434 -334.78525 0 457600 -334.78525 -334.78525 0.010930038 0.014416166 0.0050563598 0.013317587 -334.78525 0 457695 -334.78525 -334.78525 -0.0028568749 -0.0016064878 -0.005568353 -0.0013957838 -334.78525 0 Loop time of 9.43155 on 1 procs for 330 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.785205998 -334.785250067 -334.785250067 Force two-norm initial, final = 0.0815369 8.52331e-06 Force max component initial, final = 0.0687044 6.64739e-06 Final line search alpha, max atom move = 1 6.64739e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8651 | 8.8651 | 8.8651 | 0.0 | 93.99 Neigh | 0.05707 | 0.05707 | 0.05707 | 0.0 | 0.61 Comm | 0.12169 | 0.12169 | 0.12169 | 0.0 | 1.29 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.01 Other | | 0.3866 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46122 ave 46122 max 46122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46122 Ave neighs/atom = 397.603 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 : 457695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457695 -334.74809 -334.74809 43.517262 -95.302209 -5.3740626 231.22806 -334.74809 0 457700 -334.74837 -334.74837 -25.11401 -4.5038909 -46.654794 -24.183346 -334.74837 0 457800 -334.74853 -334.74853 -0.041974316 -0.29243289 -0.18643269 0.35294264 -334.74853 0 457900 -334.74853 -334.74853 0.1345568 -0.13567523 0.62887938 -0.089533756 -334.74853 0 458000 -334.74853 -334.74853 0.0038815893 0.029285331 -0.0084499262 -0.0091906369 -334.74853 0 458100 -334.74853 -334.74853 -0.0030682722 -0.028077123 -0.0077050284 0.026577335 -334.74853 0 458200 -334.74853 -334.74853 -1.7312111e-05 -4.0880535e-05 6.4396209e-06 -1.749542e-05 -334.74853 0 458300 -334.74853 -334.74853 5.2538961e-08 6.0213929e-08 -1.4054131e-07 2.3794426e-07 -334.74853 0 458388 -334.74853 -334.74853 5.0801414e-11 -5.7827427e-09 3.7756016e-09 2.1595453e-09 -334.74853 0 Loop time of 19.8184 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 = -334.748085023 -334.748532723 -334.748532723 Force two-norm initial, final = 0.310503 1.75437e-11 Force max component initial, final = 0.276029 6.90439e-12 Final line search alpha, max atom move = 1 6.90439e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.628 | 18.628 | 18.628 | 0.0 | 93.99 Neigh | 0.15766 | 0.15766 | 0.15766 | 0.0 | 0.80 Comm | 0.2337 | 0.2337 | 0.2337 | 0.0 | 1.18 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0018647 | 0.0018647 | 0.0018647 | 0.0 | 0.01 Other | | 0.7968 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46138 ave 46138 max 46138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46138 Ave neighs/atom = 397.741 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458388 -334.68549 -334.68549 83.938303 -180.1535 25.08245 406.88596 -334.68549 0 458400 -334.6865 -334.6865 -165.49139 -244.1479 -97.699961 -154.62633 -334.6865 0 458500 -334.68674 -334.68674 0.22392196 0.36096335 0.2945625 0.016240026 -334.68674 0 458600 -334.68674 -334.68674 -0.1152672 0.7628434 -0.36136017 -0.74728484 -334.68674 0 458700 -334.68674 -334.68674 -0.079067162 -0.045892152 -0.12273831 -0.06857102 -334.68674 0 458800 -334.68674 -334.68674 -6.8286478e-05 -0.00055505819 0.00021503263 0.00013516613 -334.68674 0 458802 -334.68674 -334.68674 -0.00066031429 -0.00032953137 0.00035227366 -0.0020036851 -334.68674 0 Loop time of 12.1058 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 = -334.685494182 -334.686739997 -334.686739997 Force two-norm initial, final = 0.55086 2.47785e-06 Force max component initial, final = 0.485755 2.39176e-06 Final line search alpha, max atom move = 1 2.39176e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.933 | 10.933 | 10.933 | 0.0 | 90.31 Neigh | 0.5516 | 0.5516 | 0.5516 | 0.0 | 4.56 Comm | 0.1397 | 0.1397 | 0.1397 | 0.0 | 1.15 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.01 Other | | 0.4805 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46115 ave 46115 max 46115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46115 Ave neighs/atom = 397.543 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 : 458802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458802 -334.60366 -334.60366 117.70873 -257.63604 52.025434 558.73678 -334.60366 0 458900 -334.60583 -334.60583 10.914495 18.789588 0.68142511 13.272471 -334.60583 0 459000 -334.60584 -334.60584 -0.80060971 -0.92993138 -0.32985323 -1.1420445 -334.60584 0 459100 -334.60584 -334.60584 0.67936512 1.0545049 0.57737839 0.40621213 -334.60584 0 459200 -334.60584 -334.60584 0.16584847 0.1013669 0.15722349 0.23895502 -334.60584 0 459300 -334.60584 -334.60584 0.045214175 0.049750683 0.043361421 0.042530422 -334.60584 0 459400 -334.60584 -334.60584 4.3326412e-06 2.5094664e-06 3.2920891e-06 7.1963682e-06 -334.60584 0 459498 -334.60584 -334.60584 -4.4427056e-08 -3.7857154e-08 4.7380107e-08 -1.4280412e-07 -334.60584 0 Loop time of 20.1571 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 = -334.603661728 -334.605840032 -334.605840032 Force two-norm initial, final = 0.76084 3.59937e-10 Force max component initial, final = 0.66712 1.70477e-10 Final line search alpha, max atom move = 1 1.70477e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.121 | 18.121 | 18.121 | 0.0 | 89.90 Neigh | 0.42116 | 0.42116 | 0.42116 | 0.0 | 2.09 Comm | 0.42001 | 0.42001 | 0.42001 | 0.0 | 2.08 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.022183 | 0.022183 | 0.022183 | 0.0 | 0.11 Other | | 1.172 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46070 ave 46070 max 46070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46070 Ave neighs/atom = 397.155 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 : 459498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459498 -334.51021 -334.51021 125.42881 -302.42166 58.821748 619.88636 -334.51021 0 459500 -334.51048 -334.51048 105.36342 178.05044 117.5714 20.468418 -334.51048 0 459600 -334.51298 -334.51298 27.098618 10.048496 54.518967 16.728391 -334.51298 0 459700 -334.51301 -334.51301 -0.39707771 -1.610812 -1.5702232 1.9898021 -334.51301 0 459800 -334.51301 -334.51301 1.8870406 1.7080966 2.1973261 1.755699 -334.51301 0 459900 -334.51301 -334.51301 -0.01877358 0.053900523 -0.064611695 -0.045609569 -334.51301 0 460000 -334.51301 -334.51301 0.00057900118 0.0042622218 0.0038751695 -0.0064003877 -334.51301 0 460034 -334.51301 -334.51301 -0.0043732685 -0.0062987657 -0.0019672362 -0.0048538037 -334.51301 0 Loop time of 15.8848 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 = -334.510206155 -334.513013868 -334.513013868 Force two-norm initial, final = 0.854396 1.22998e-05 Force max component initial, final = 0.740257 7.52556e-06 Final line search alpha, max atom move = 1 7.52556e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.245 | 14.245 | 14.245 | 0.0 | 89.68 Neigh | 0.66278 | 0.66278 | 0.66278 | 0.0 | 4.17 Comm | 0.30828 | 0.30828 | 0.30828 | 0.0 | 1.94 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.017647 | 0.017647 | 0.017647 | 0.0 | 0.11 Other | | 0.6511 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46020 ave 46020 max 46020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46020 Ave neighs/atom = 396.724 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460034 -334.46167 -334.46167 63.35409 -6.2869816 -127.67278 324.02204 -334.46167 0 460100 -334.46244 -334.46244 -4.4072293 -4.1027576 -2.5792896 -6.5396408 -334.46244 0 460200 -334.46245 -334.46245 -0.00051339979 -0.091262048 -0.048947624 0.13866947 -334.46245 0 460300 -334.46245 -334.46245 0.099639587 0.14216043 0.3169589 -0.16020057 -334.46245 0 460400 -334.46245 -334.46245 -0.007122909 -0.10378928 0.046942113 0.035478438 -334.46245 0 460500 -334.46245 -334.46245 -0.0014011138 -0.002059506 -0.01054638 0.0084025446 -334.46245 0 460600 -334.46245 -334.46245 -5.0780818e-05 -7.7316617e-05 -7.0926293e-05 -4.0995433e-06 -334.46245 0 460669 -334.46245 -334.46245 -3.1189851e-06 -2.079803e-05 1.4211503e-06 1.0019924e-05 -334.46245 0 Loop time of 18.197 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.461670137 -334.462453014 -334.462453014 Force two-norm initial, final = 0.431582 2.78358e-08 Force max component initial, final = 0.387018 2.4844e-08 Final line search alpha, max atom move = 1 2.4844e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.631 | 16.631 | 16.631 | 0.0 | 91.39 Neigh | 0.36412 | 0.36412 | 0.36412 | 0.0 | 2.00 Comm | 0.30723 | 0.30723 | 0.30723 | 0.0 | 1.69 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0015874 | 0.0015874 | 0.0015874 | 0.0 | 0.01 Other | | 0.8932 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46028 ave 46028 max 46028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46028 Ave neighs/atom = 396.793 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 : 460669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460669 -334.35505 -334.35505 138.01339 -324.49268 33.847241 704.68561 -334.35505 0 460700 -334.35829 -334.35829 44.048021 9.920824 76.201522 46.021716 -334.35829 0 460800 -334.35848 -334.35848 1.9364788 -0.94785376 8.4389044 -1.6816141 -334.35848 0 460900 -334.35848 -334.35848 -1.2548375 -2.6902523 1.0085355 -2.0827956 -334.35848 0 461000 -334.35848 -334.35848 -1.2050914 -1.8327197 -2.5388472 0.75629277 -334.35848 0 461100 -334.35848 -334.35848 0.0061300809 6.8280387e-05 0.034830811 -0.016508849 -334.35848 0 461200 -334.35848 -334.35848 4.0112183e-07 1.9429832e-06 3.9871554e-06 -4.7267731e-06 -334.35848 0 461245 -334.35848 -334.35848 -2.0031289e-05 -1.7899539e-05 -2.3212533e-05 -1.8981795e-05 -334.35848 0 Loop time of 16.9714 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 = -334.355054733 -334.358484837 -334.358484837 Force two-norm initial, final = 0.959038 4.22526e-08 Force max component initial, final = 0.841775 2.77313e-08 Final line search alpha, max atom move = 1 2.77313e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.133 | 15.133 | 15.133 | 0.0 | 89.17 Neigh | 0.7281 | 0.7281 | 0.7281 | 0.0 | 4.29 Comm | 0.29433 | 0.29433 | 0.29433 | 0.0 | 1.73 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.021645 | 0.021645 | 0.021645 | 0.0 | 0.13 Other | | 0.7936 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45974 ave 45974 max 45974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45974 Ave neighs/atom = 396.328 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 : 461245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461245 -334.25485 -334.25485 135.90826 -321.4466 42.970076 686.20131 -334.25485 0 461300 -334.258 -334.258 -4.2618048 -10.302232 4.4188037 -6.9019858 -334.258 0 461400 -334.25808 -334.25808 0.51890899 1.8247511 4.6442721 -4.9122963 -334.25808 0 461500 -334.25809 -334.25809 -2.386286 -2.9756611 -2.9003178 -1.2828789 -334.25809 0 461600 -334.25809 -334.25809 -0.068704225 -0.19861238 -0.31348974 0.30598945 -334.25809 0 461700 -334.25809 -334.25809 0.27998296 0.068136635 0.73690295 0.034909279 -334.25809 0 461800 -334.25809 -334.25809 0.044476799 0.10333832 -0.032180029 0.062272107 -334.25809 0 461900 -334.25809 -334.25809 0.020513224 0.11763188 -0.10180032 0.045708107 -334.25809 0 462000 -334.25809 -334.25809 -0.0015312812 -0.01941093 -0.012301003 0.02711809 -334.25809 0 462043 -334.25809 -334.25809 0.00019417021 0.0023426316 0.00095762693 -0.0027177479 -334.25809 0 Loop time of 23.7548 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 = -334.25485356 -334.258089196 -334.258089196 Force two-norm initial, final = 0.937029 4.57272e-06 Force max component initial, final = 0.81987 3.24663e-06 Final line search alpha, max atom move = 1 3.24663e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.913 | 20.913 | 20.913 | 0.0 | 88.04 Neigh | 1.2154 | 1.2154 | 1.2154 | 0.0 | 5.12 Comm | 0.58734 | 0.58734 | 0.58734 | 0.0 | 2.47 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0019133 | 0.0019133 | 0.0019133 | 0.0 | 0.01 Other | | 1.037 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45925 ave 45925 max 45925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45925 Ave neighs/atom = 395.905 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462043 -334.16368 -334.16368 125.23274 -300.95108 44.103625 632.54566 -334.16368 0 462100 -334.16633 -334.16633 7.1640282 -30.895692 31.686372 20.701405 -334.16633 0 462200 -334.1664 -334.1664 -1.6951702 1.3500158 -3.0038111 -3.4317153 -334.1664 0 462300 -334.1664 -334.1664 -0.076576784 -0.98348844 1.9598483 -1.2060902 -334.1664 0 462400 -334.1664 -334.1664 0.00080056525 -0.0063342665 0.0033866037 0.0053493586 -334.1664 0 462462 -334.1664 -334.1664 -0.011989335 -0.014203322 -0.017730186 -0.0040344962 -334.1664 0 Loop time of 12.7613 on 1 procs for 419 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.163677669 -334.166403737 -334.166403737 Force two-norm initial, final = 0.866112 2.81162e-05 Force max component initial, final = 0.755935 2.11914e-05 Final line search alpha, max atom move = 1 2.11914e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.289 | 11.289 | 11.289 | 0.0 | 88.46 Neigh | 0.93031 | 0.93031 | 0.93031 | 0.0 | 7.29 Comm | 0.13766 | 0.13766 | 0.13766 | 0.0 | 1.08 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.01 Other | | 0.4036 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45914 ave 45914 max 45914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45914 Ave neighs/atom = 395.81 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 : 462462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462462 -334.08544 -334.08544 96.836346 -267.54821 25.969481 532.08776 -334.08544 0 462500 -334.08728 -334.08728 -32.962076 -74.669366 -47.17239 22.955527 -334.08728 0 462600 -334.08737 -334.08737 -0.55191795 -1.7552663 2.31109 -2.2115775 -334.08737 0 462700 -334.08738 -334.08738 0.64929524 2.0235204 0.79589009 -0.87152475 -334.08738 0 462800 -334.08738 -334.08738 1.063951 0.4028702 1.8267265 0.9622562 -334.08738 0 462900 -334.08738 -334.08738 0.069376853 0.08224174 0.084636437 0.041252381 -334.08738 0 463000 -334.08738 -334.08738 0.0031753551 -0.0087183215 -0.0085451668 0.026789554 -334.08738 0 463100 -334.08738 -334.08738 -0.0012623354 0.0090698628 0.014047596 -0.026904465 -334.08738 0 463200 -334.08738 -334.08738 -2.3869885e-05 1.4101301e-08 1.4475711e-05 -8.6099467e-05 -334.08738 0 463300 -334.08738 -334.08738 1.9258817e-06 -4.4338684e-06 -4.4156162e-06 1.462713e-05 -334.08738 0 463339 -334.08738 -334.08738 -7.5359974e-08 -2.0807191e-08 1.5724494e-07 -3.6251767e-07 -334.08738 0 Loop time of 24.9968 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 = -334.085443736 -334.08737588 -334.08737588 Force two-norm initial, final = 0.736245 4.77096e-10 Force max component initial, final = 0.636025 4.3328e-10 Final line search alpha, max atom move = 1 4.3328e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.02 | 23.02 | 23.02 | 0.0 | 92.09 Neigh | 0.2874 | 0.2874 | 0.2874 | 0.0 | 1.15 Comm | 0.37107 | 0.37107 | 0.37107 | 0.0 | 1.48 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.018287 | 0.018287 | 0.018287 | 0.0 | 0.07 Other | | 1.3 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45876 ave 45876 max 45876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45876 Ave neighs/atom = 395.483 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 : 463339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463339 -334.02267 -334.02267 90.376817 -215.99078 30.449848 456.67138 -334.02267 0 463400 -334.02392 -334.02392 -2.9221429 -5.0300007 -5.0505646 1.3141365 -334.02392 0 463500 -334.02396 -334.02396 -0.80047502 -0.0048630137 -2.2525036 -0.14405841 -334.02396 0 463600 -334.02396 -334.02396 -1.0766722 -1.3548273 -1.1591334 -0.71605597 -334.02396 0 463700 -334.02396 -334.02396 0.0031018713 0.0067551965 0.018191059 -0.015640641 -334.02396 0 463800 -334.02396 -334.02396 -0.0021962255 0.00065597945 -0.0042699611 -0.0029746948 -334.02396 0 463848 -334.02396 -334.02396 -0.00019884138 -0.00029548471 -0.00034173151 4.0692088e-05 -334.02396 0 Loop time of 14.959 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 = -334.022668736 -334.023960882 -334.023960882 Force two-norm initial, final = 0.623255 5.86235e-07 Force max component initial, final = 0.54597 4.08589e-07 Final line search alpha, max atom move = 1 4.08589e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.189 | 13.189 | 13.189 | 0.0 | 88.17 Neigh | 0.57994 | 0.57994 | 0.57994 | 0.0 | 3.88 Comm | 0.3455 | 0.3455 | 0.3455 | 0.0 | 2.31 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.01 Other | | 0.8429 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45868 ave 45868 max 45868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45868 Ave neighs/atom = 395.414 Neighbor list builds = 79 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463848 -333.97754 -333.97754 51.792929 -167.63916 13.130734 309.88721 -333.97754 0 463900 -333.97816 -333.97816 -3.9094396 28.378823 -25.276581 -14.830561 -333.97816 0 464000 -333.97818 -333.97818 0.45651378 0.30638772 1.0221458 0.041007769 -333.97818 0 464100 -333.97818 -333.97818 0.1465256 0.44196527 -0.0051479678 0.0027595011 -333.97818 0 464200 -333.97818 -333.97818 0.45296745 0.056880312 0.87643366 0.42558838 -333.97818 0 464300 -333.97818 -333.97818 0.0055822304 0.019435372 0.0046757527 -0.0073644341 -333.97818 0 464390 -333.97818 -333.97818 0.0088837225 0.011333062 0.0038438858 0.01147422 -333.97818 0 Loop time of 15.5897 on 1 procs for 542 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.977535001 -333.978184585 -333.978184585 Force two-norm initial, final = 0.434817 1.98983e-05 Force max component initial, final = 0.370539 1.37191e-05 Final line search alpha, max atom move = 1 1.37191e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.991 | 13.991 | 13.991 | 0.0 | 89.74 Neigh | 0.26903 | 0.26903 | 0.26903 | 0.0 | 1.73 Comm | 0.4719 | 0.4719 | 0.4719 | 0.0 | 3.03 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.01 Other | | 0.8565 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45840 ave 45840 max 45840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45840 Ave neighs/atom = 395.172 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 : 464390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464390 -333.9513 -333.9513 24.865741 -103.93573 2.1158254 176.41712 -333.9513 0 464400 -333.95147 -333.95147 -2.9006479 -2.867771 1.408965 -7.2431377 -333.95147 0 464500 -333.95151 -333.95151 1.269387 1.6148099 2.4396952 -0.24634398 -333.95151 0 464600 -333.95151 -333.95151 -0.041584482 0.36356619 -0.36826883 -0.12005081 -333.95151 0 464700 -333.95151 -333.95151 -0.027235308 -0.060191189 0.00080300107 -0.022317735 -333.95151 0 464800 -333.95151 -333.95151 3.4210772e-05 3.3457865e-05 3.0416791e-05 3.875766e-05 -333.95151 0 464900 -333.95151 -333.95151 -5.7242323e-08 -1.8329667e-07 9.741673e-08 -8.5847028e-08 -333.95151 0 464939 -333.95151 -333.95151 -1.6391805e-08 -4.5939579e-08 -2.6584848e-08 2.3349011e-08 -333.95151 0 Loop time of 15.661 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.951296256 -333.951514502 -333.951514502 Force two-norm initial, final = 0.252629 7.64175e-11 Force max component initial, final = 0.210967 5.4943e-11 Final line search alpha, max atom move = 1 5.4943e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.541 | 14.541 | 14.541 | 0.0 | 92.85 Neigh | 0.15535 | 0.15535 | 0.15535 | 0.0 | 0.99 Comm | 0.29452 | 0.29452 | 0.29452 | 0.0 | 1.88 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.01 Other | | 0.6686 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45856 ave 45856 max 45856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45856 Ave neighs/atom = 395.31 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 : 464939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464939 -333.94454 -333.94454 2.6038697 -37.061778 5.3248249 39.548562 -333.94454 0 465000 -333.94456 -333.94456 -1.2057653 -1.1121411 -1.4298408 -1.0753139 -333.94456 0 465100 -333.94456 -333.94456 0.72883422 1.1170049 1.300531 -0.23103328 -333.94456 0 465200 -333.94456 -333.94456 -0.58299801 -0.4018404 -0.87874705 -0.46840658 -333.94456 0 465300 -333.94456 -333.94456 -0.031391152 -0.051996935 -0.020380167 -0.021796354 -333.94456 0 465385 -333.94456 -333.94456 -0.024352562 -0.010543693 -0.016161007 -0.046352986 -333.94456 0 Loop time of 12.4976 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 = -333.944537662 -333.94456058 -333.94456058 Force two-norm initial, final = 0.0682265 6.15675e-05 Force max component initial, final = 0.0472961 5.54327e-05 Final line search alpha, max atom move = 1 5.54327e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.697 | 11.697 | 11.697 | 0.0 | 93.59 Neigh | 0.087501 | 0.087501 | 0.087501 | 0.0 | 0.70 Comm | 0.096452 | 0.096452 | 0.096452 | 0.0 | 0.77 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.01 Other | | 0.6156 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45864 ave 45864 max 45864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45864 Ave neighs/atom = 395.379 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 : 465385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465385 -333.95746 -333.95746 -18.02465 42.490588 -3.8534403 -92.711097 -333.95746 0 465400 -333.95751 -333.95751 0.60628318 -5.9114582 12.338576 -4.6082683 -333.95751 0 465500 -333.95752 -333.95752 -0.27506108 -0.33521707 -0.26863649 -0.22132968 -333.95752 0 465600 -333.95752 -333.95752 -0.24441771 -0.26384359 -0.2301153 -0.23929425 -333.95752 0 465700 -333.95752 -333.95752 -0.010944808 -0.018346157 -0.037456371 0.022968105 -333.95752 0 465782 -333.95752 -333.95752 -0.00070856921 -0.0097687606 0.0061886365 0.0014544165 -333.95752 0 Loop time of 11.3697 on 1 procs for 397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.957461296 -333.957524604 -333.957524604 Force two-norm initial, final = 0.126454 1.40146e-05 Force max component initial, final = 0.110874 1.16818e-05 Final line search alpha, max atom move = 1 1.16818e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.483 | 10.483 | 10.483 | 0.0 | 92.21 Neigh | 0.27042 | 0.27042 | 0.27042 | 0.0 | 2.38 Comm | 0.20503 | 0.20503 | 0.20503 | 0.0 | 1.80 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.01 Other | | 0.4097 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45896 ave 45896 max 45896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45896 Ave neighs/atom = 395.655 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 : 465782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465782 -333.98991 -333.98991 -36.669886 112.29945 -2.0348896 -220.27422 -333.98991 0 465800 -333.99019 -333.99019 3.6967387 -1.9532395 4.6282155 8.4152401 -333.99019 0 465900 -333.99024 -333.99024 0.12060609 -0.36015584 -0.67887015 1.4008443 -333.99024 0 466000 -333.99024 -333.99024 0.0505018 -0.037764321 0.20861479 -0.019345067 -333.99024 0 466100 -333.99024 -333.99024 -0.0042709983 0.050953288 -0.19903497 0.13526869 -333.99024 0 466200 -333.99024 -333.99024 -0.062263948 0.0036179533 -0.20590098 0.015491179 -333.99024 0 466300 -333.99024 -333.99024 0.0028007026 -0.0049611271 0.0083636507 0.0049995842 -333.99024 0 466400 -333.99024 -333.99024 0.0025169512 -0.0010241878 0.0033307179 0.0052443235 -333.99024 0 466500 -333.99024 -333.99024 -0.0012760852 -0.00019102879 -0.0012053486 -0.0024318782 -333.99024 0 466600 -333.99024 -333.99024 7.6355578e-06 6.7923011e-06 8.5681855e-06 7.5461867e-06 -333.99024 0 466700 -333.99024 -333.99024 1.1100631e-07 1.5672392e-07 5.2887534e-08 1.2340747e-07 -333.99024 0 466708 -333.99024 -333.99024 3.553733e-08 4.3583913e-08 3.2546934e-08 3.0481143e-08 -333.99024 0 Loop time of 26.274 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 = -333.989910511 -333.990242989 -333.990242989 Force two-norm initial, final = 0.305131 7.74535e-11 Force max component initial, final = 0.263419 5.2113e-11 Final line search alpha, max atom move = 1 5.2113e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.173 | 24.173 | 24.173 | 0.0 | 92.00 Neigh | 0.5282 | 0.5282 | 0.5282 | 0.0 | 2.01 Comm | 0.54621 | 0.54621 | 0.54621 | 0.0 | 2.08 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.002008 | 0.002008 | 0.002008 | 0.0 | 0.01 Other | | 1.024 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45937 ave 45937 max 45937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45937 Ave neighs/atom = 396.009 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 : 466708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466708 -334.0408 -334.0408 -70.355414 171.32166 -28.973211 -353.41469 -334.0408 0 466800 -334.04162 -334.04162 6.1822229 8.5279573 6.8898858 3.1288257 -334.04162 0 466900 -334.04163 -334.04163 1.8995858 2.233511 3.0012126 0.46403368 -334.04163 0 467000 -334.04163 -334.04163 0.24234676 -1.1688642 -0.21663308 2.1125375 -334.04163 0 467100 -334.04163 -334.04163 0.55921909 0.43050597 1.5153468 -0.26819547 -334.04163 0 467200 -334.04163 -334.04163 -0.023411004 -0.03186596 -0.0030091021 -0.035357949 -334.04163 0 467300 -334.04163 -334.04163 0.0024993884 0.0029701954 0.0006023379 0.0039256319 -334.04163 0 467400 -334.04163 -334.04163 -5.563168e-05 0.00016713233 -0.00010881325 -0.00022521412 -334.04163 0 467477 -334.04163 -334.04163 -1.8465972e-06 5.6237029e-07 -4.275265e-06 -1.8268969e-06 -334.04163 0 Loop time of 22.4659 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.040795458 -334.0416296 -334.0416296 Force two-norm initial, final = 0.48539 5.99638e-09 Force max component initial, final = 0.422608 5.11197e-09 Final line search alpha, max atom move = 1 5.11197e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.806 | 19.806 | 19.806 | 0.0 | 88.16 Neigh | 0.86596 | 0.86596 | 0.86596 | 0.0 | 3.85 Comm | 0.3521 | 0.3521 | 0.3521 | 0.0 | 1.57 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0021443 | 0.0021443 | 0.0021443 | 0.0 | 0.01 Other | | 1.44 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45974 ave 45974 max 45974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45974 Ave neighs/atom = 396.328 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 : 467477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467477 -334.10872 -334.10872 -96.67494 226.98415 -42.65885 -474.35012 -334.10872 0 467500 -334.11008 -334.11008 -18.618677 0.20580005 -35.892368 -20.169464 -334.11008 0 467600 -334.1102 -334.1102 -0.40880301 -2.8015551 -2.1916654 3.7668115 -334.1102 0 467700 -334.11021 -334.11021 -0.5659494 -0.020026749 -0.71398564 -0.96383583 -334.11021 0 467800 -334.11021 -334.11021 -0.18103962 -0.3421536 -0.17236444 -0.028600812 -334.11021 0 467900 -334.11021 -334.11021 -0.1814525 -0.099240466 -0.00023772598 -0.44487931 -334.11021 0 468000 -334.11021 -334.11021 -0.0071189816 -0.0032648912 0.0086496467 -0.0267417 -334.11021 0 468100 -334.11021 -334.11021 -1.4316805e-05 6.1421414e-05 1.4533488e-05 -0.00011890532 -334.11021 0 468107 -334.11021 -334.11021 0.00079968399 0.00060421692 0.0010807273 0.00071410769 -334.11021 0 Loop time of 18.3114 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 = -334.108715014 -334.110206947 -334.110206947 Force two-norm initial, final = 0.649729 1.71663e-06 Force max component initial, final = 0.567151 1.29204e-06 Final line search alpha, max atom move = 1 1.29204e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.61 | 16.61 | 16.61 | 0.0 | 90.71 Neigh | 0.67145 | 0.67145 | 0.67145 | 0.0 | 3.67 Comm | 0.37093 | 0.37093 | 0.37093 | 0.0 | 2.03 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.00 Modify | 0.0016997 | 0.0016997 | 0.0016997 | 0.0 | 0.01 Other | | 0.657 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46013 ave 46013 max 46013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46013 Ave neighs/atom = 396.664 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 : 468107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468107 -334.19171 -334.19171 -111.79973 258.7637 -37.646994 -556.51589 -334.19171 0 468200 -334.1938 -334.1938 1.3880972 -43.919905 23.422428 24.661768 -334.1938 0 468300 -334.19385 -334.19385 0.61026301 1.6898252 -0.030159524 0.17112335 -334.19385 0 468400 -334.19385 -334.19385 -1.0008599 -0.36750524 -1.2212808 -1.4137937 -334.19385 0 468500 -334.19385 -334.19385 -0.30157394 -0.53755377 -0.29823162 -0.068936434 -334.19385 0 468600 -334.19385 -334.19385 0.072294233 0.24636415 0.11324296 -0.14272441 -334.19385 0 468700 -334.19385 -334.19385 -0.016472375 -0.045767922 0.031531192 -0.035180396 -334.19385 0 468800 -334.19385 -334.19385 -0.00052049862 0.00079079413 -0.0042972524 0.0019449624 -334.19385 0 468900 -334.19385 -334.19385 0.00010943774 0.00058592088 -0.0003892081 0.00013160043 -334.19385 0 469000 -334.19385 -334.19385 5.2506036e-09 3.5025785e-08 -4.7499946e-08 2.8225972e-08 -334.19385 0 469100 -334.19385 -334.19385 -6.2899774e-09 -6.8197136e-09 -7.9518555e-09 -4.0983632e-09 -334.19385 0 469191 -334.19385 -334.19385 4.2352692e-10 4.4659705e-09 -2.298179e-09 -8.9721064e-10 -334.19385 0 Loop time of 31.4846 on 1 procs for 1084 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.191706814 -334.193851056 -334.193851056 Force two-norm initial, final = 0.758518 6.8047e-12 Force max component initial, final = 0.665279 5.33664e-12 Final line search alpha, max atom move = 1 5.33664e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.274 | 28.274 | 28.274 | 0.0 | 89.80 Neigh | 1.2532 | 1.2532 | 1.2532 | 0.0 | 3.98 Comm | 0.54657 | 0.54657 | 0.54657 | 0.0 | 1.74 Output | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.00 Modify | 0.04314 | 0.04314 | 0.04314 | 0.0 | 0.14 Other | | 1.367 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46004 ave 46004 max 46004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46004 Ave neighs/atom = 396.586 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469191 -334.28635 -334.28635 -127.14876 294.54882 -43.628218 -632.36688 -334.28635 0 469200 -334.28823 -334.28823 -202.00267 -158.83313 -334.99401 -112.18088 -334.28823 0 469300 -334.28912 -334.28912 -0.46202025 10.684484 -33.259962 21.189417 -334.28912 0 469400 -334.28915 -334.28915 -0.54546796 -0.95966325 -0.79876589 0.12202527 -334.28915 0 469500 -334.28915 -334.28915 0.017439404 -0.087447527 0.0034168202 0.13634892 -334.28915 0 469600 -334.28915 -334.28915 0.16179548 0.21889993 0.041367436 0.22511909 -334.28915 0 469700 -334.28915 -334.28915 -0.00022561116 -0.00050906369 -0.0016654115 0.0014976417 -334.28915 0 469794 -334.28915 -334.28915 5.0475571e-05 0.00025220592 0.00013027031 -0.00023104952 -334.28915 0 Loop time of 17.7387 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 = -334.286347735 -334.289151377 -334.289151377 Force two-norm initial, final = 0.861749 4.47854e-07 Force max component initial, final = 0.755806 3.01294e-07 Final line search alpha, max atom move = 1 3.01294e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.696 | 15.696 | 15.696 | 0.0 | 88.48 Neigh | 0.83086 | 0.83086 | 0.83086 | 0.0 | 4.68 Comm | 0.19107 | 0.19107 | 0.19107 | 0.0 | 1.08 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.001389 | 0.001389 | 0.001389 | 0.0 | 0.01 Other | | 1.019 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46032 ave 46032 max 46032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46032 Ave neighs/atom = 396.828 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 : 469794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469794 -334.38842 -334.38842 -116.11261 326.43241 -32.46029 -642.30996 -334.38842 0 469800 -334.39048 -334.39048 -82.530424 -136.03326 -56.850621 -54.707392 -334.39048 0 469900 -334.39155 -334.39155 -6.7152236 21.799009 -27.255602 -14.689078 -334.39155 0 470000 -334.39159 -334.39159 -0.30133487 -0.6129047 0.16979109 -0.46089099 -334.39159 0 470100 -334.39159 -334.39159 -0.19492973 -0.54944364 0.13965866 -0.17500423 -334.39159 0 470200 -334.39159 -334.39159 -0.023764749 -0.049634472 -0.023739214 0.0020794404 -334.39159 0 470300 -334.39159 -334.39159 -0.031364904 -0.018645776 -0.076071117 0.00062218167 -334.39159 0 470400 -334.39159 -334.39159 -0.010478351 -0.011551467 0.025379878 -0.045263464 -334.39159 0 470453 -334.39159 -334.39159 0.0068211653 0.0010873994 0.0020843569 0.01729174 -334.39159 0 Loop time of 19.2876 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 = -334.388422825 -334.391588339 -334.391588339 Force two-norm initial, final = 0.890648 2.13349e-05 Force max component initial, final = 0.767517 2.06662e-05 Final line search alpha, max atom move = 1 2.06662e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.316 | 17.316 | 17.316 | 0.0 | 89.78 Neigh | 0.5923 | 0.5923 | 0.5923 | 0.0 | 3.07 Comm | 0.29255 | 0.29255 | 0.29255 | 0.0 | 1.52 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.01 Other | | 1.085 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46057 ave 46057 max 46057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46057 Ave neighs/atom = 397.043 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 : 470453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470453 -334.49238 -334.49238 -127.53862 306.99485 -29.248371 -660.36235 -334.49238 0 470500 -334.49549 -334.49549 4.9800281 24.550611 -32.413951 22.803424 -334.49549 0 470600 -334.49563 -334.49563 -1.8348564 -3.499891 0.71114023 -2.7158183 -334.49563 0 470700 -334.49564 -334.49564 -3.8128635 -1.9975701 -6.9989133 -2.442107 -334.49564 0 470800 -334.49565 -334.49565 0.94932787 0.49411134 2.5300158 -0.17614355 -334.49565 0 470900 -334.49565 -334.49565 -0.45011008 -0.86673449 -0.70509504 0.22149929 -334.49565 0 471000 -334.49565 -334.49565 0.12159473 0.59858373 -0.16038704 -0.073412494 -334.49565 0 471100 -334.49565 -334.49565 -0.10788935 -0.12503568 -0.10543104 -0.093201338 -334.49565 0 471200 -334.49565 -334.49565 -0.0073328208 0.0005715289 -0.005653614 -0.016916377 -334.49565 0 471300 -334.49565 -334.49565 -2.0341854e-06 -4.5733546e-06 -4.9199885e-06 3.3907869e-06 -334.49565 0 471340 -334.49565 -334.49565 -6.2063639e-08 -7.9948735e-08 -2.858018e-08 -7.7662001e-08 -334.49565 0 Loop time of 25.8151 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 = -334.492380472 -334.495645869 -334.495645869 Force two-norm initial, final = 0.90008 2.7766e-10 Force max component initial, final = 0.788921 9.54643e-11 Final line search alpha, max atom move = 1 9.54643e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.386 | 23.386 | 23.386 | 0.0 | 90.59 Neigh | 0.83853 | 0.83853 | 0.83853 | 0.0 | 3.25 Comm | 0.42183 | 0.42183 | 0.42183 | 0.0 | 1.63 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0021641 | 0.0021641 | 0.0021641 | 0.0 | 0.01 Other | | 1.166 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46081 ave 46081 max 46081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46081 Ave neighs/atom = 397.25 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 : 471340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471340 -334.59165 -334.59165 -120.61654 280.3204 -13.45682 -628.7132 -334.59165 0 471400 -334.59453 -334.59453 5.6248371 18.730234 -12.176527 10.320804 -334.59453 0 471500 -334.59464 -334.59464 0.96160389 1.4971053 1.2113172 0.17638921 -334.59464 0 471600 -334.59464 -334.59464 -0.80767123 -1.05102 -2.3971214 1.0251277 -334.59464 0 471700 -334.59464 -334.59464 -0.021113007 0.314263 -0.2930675 -0.084534526 -334.59464 0 471800 -334.59464 -334.59464 0.0010192454 -0.013092413 0.0035901861 0.012559963 -334.59464 0 471900 -334.59464 -334.59464 0.010236738 0.024850679 0.017820164 -0.01196063 -334.59464 0 471924 -334.59464 -334.59464 -0.00032169211 0.00011282525 0.0014132893 -0.0024911909 -334.59464 0 Loop time of 17.2761 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.591651948 -334.594642599 -334.594642599 Force two-norm initial, final = 0.850312 4.76453e-06 Force max component initial, final = 0.750948 2.9761e-06 Final line search alpha, max atom move = 1 2.9761e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.43 | 15.43 | 15.43 | 0.0 | 89.31 Neigh | 0.76165 | 0.76165 | 0.76165 | 0.0 | 4.41 Comm | 0.25115 | 0.25115 | 0.25115 | 0.0 | 1.45 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0014505 | 0.0014505 | 0.0014505 | 0.0 | 0.01 Other | | 0.832 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46097 ave 46097 max 46097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46097 Ave neighs/atom = 397.388 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 : 471924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471924 -334.67897 -334.67897 -101.84285 235.48597 4.7729481 -545.78748 -334.67897 0 472000 -334.68121 -334.68121 10.238082 13.774074 8.088807 8.851364 -334.68121 0 472100 -334.68127 -334.68127 0.095104958 -0.036696917 0.10054814 0.22146365 -334.68127 0 472200 -334.68127 -334.68127 0.049176002 0.027187198 0.32102508 -0.20068428 -334.68127 0 472300 -334.68127 -334.68127 0.0032308137 0.0015381528 0.0055510413 0.002603247 -334.68127 0 472379 -334.68127 -334.68127 -0.00088519671 -0.0013121934 -0.00048593247 -0.00085746421 -334.68127 0 Loop time of 13.6025 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 = -334.678973659 -334.681268135 -334.681268135 Force two-norm initial, final = 0.734705 2.62735e-06 Force max component initial, final = 0.651768 1.56635e-06 Final line search alpha, max atom move = 1 1.56635e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.024 | 12.024 | 12.024 | 0.0 | 88.40 Neigh | 0.74659 | 0.74659 | 0.74659 | 0.0 | 5.49 Comm | 0.16267 | 0.16267 | 0.16267 | 0.0 | 1.20 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.01 Other | | 0.6678 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46122 ave 46122 max 46122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46122 Ave neighs/atom = 397.603 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 : 472379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472379 -334.747 -334.747 -81.808389 146.78038 19.657082 -411.86263 -334.747 0 472400 -334.7481 -334.7481 47.654004 72.143997 59.553593 11.264422 -334.7481 0 472500 -334.74837 -334.74837 6.1035528 3.9324676 2.983907 11.394284 -334.74837 0 472600 -334.74837 -334.74837 0.50464103 2.1507922 -0.67854279 0.041673704 -334.74837 0 472700 -334.74837 -334.74837 0.13845877 -0.54245525 0.92223552 0.03559605 -334.74837 0 472800 -334.74837 -334.74837 0.0026648414 0.0013637569 0.003778606 0.0028521611 -334.74837 0 472900 -334.74837 -334.74837 1.4584746e-05 1.479176e-05 1.0824545e-05 1.8137934e-05 -334.74837 0 473000 -334.74837 -334.74837 5.1641495e-09 1.4074162e-08 2.981926e-10 1.120094e-09 -334.74837 0 473019 -334.74837 -334.74837 -1.8388708e-09 -1.621801e-08 1.2199662e-08 -1.4982648e-09 -334.74837 0 Loop time of 18.7829 on 1 procs for 640 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 = -334.747004134 -334.748374406 -334.748374406 Force two-norm initial, final = 0.543022 2.91649e-11 Force max component initial, final = 0.491758 1.93584e-11 Final line search alpha, max atom move = 1 1.93584e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.027 | 17.027 | 17.027 | 0.0 | 90.65 Neigh | 0.6355 | 0.6355 | 0.6355 | 0.0 | 3.38 Comm | 0.32223 | 0.32223 | 0.32223 | 0.0 | 1.72 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0015686 | 0.0015686 | 0.0015686 | 0.0 | 0.01 Other | | 0.7961 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 397.552 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473019 -334.78945 -334.78945 -47.654154 65.853283 48.420967 -257.23671 -334.78945 0 473100 -334.78998 -334.78998 -19.929052 -19.562475 -6.1232495 -34.101431 -334.78998 0 473200 -334.78999 -334.78999 0.22536069 2.1083258 -0.51078463 -0.92145909 -334.78999 0 473300 -334.78999 -334.78999 -0.93442732 -0.70311091 -2.0400177 -0.060153309 -334.78999 0 473400 -334.78999 -334.78999 0.72162639 0.24145136 1.0526991 0.8707287 -334.78999 0 473500 -334.78999 -334.78999 0.40229091 0.45011042 0.075154231 0.68160809 -334.78999 0 473600 -334.78999 -334.78999 0.022038528 0.02937287 0.0072385095 0.029504205 -334.78999 0 473700 -334.78999 -334.78999 0.02145213 0.031361936 0.020433236 0.012561216 -334.78999 0 473758 -334.78999 -334.78999 -4.1356193e-05 0.008020032 -0.0051744621 -0.0029696384 -334.78999 0 Loop time of 21.3886 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 = -334.789452584 -334.789992949 -334.789992949 Force two-norm initial, final = 0.335311 1.21583e-05 Force max component initial, final = 0.3071 9.57322e-06 Final line search alpha, max atom move = 1 9.57322e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.11 | 19.11 | 19.11 | 0.0 | 89.35 Neigh | 0.52464 | 0.52464 | 0.52464 | 0.0 | 2.45 Comm | 0.45217 | 0.45217 | 0.45217 | 0.0 | 2.11 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 0.01 Other | | 1.299 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46114 ave 46114 max 46114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46114 Ave neighs/atom = 397.534 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 : 473758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473758 -334.8027 -334.8027 -9.3516944 -34.082187 77.274816 -71.247713 -334.8027 0 473800 -334.80276 -334.80276 -1.0990097 2.6763255 -5.1200068 -0.85334783 -334.80276 0 473900 -334.80277 -334.80277 -1.0646889 -1.4378047 -1.9865123 0.23025047 -334.80277 0 474000 -334.80277 -334.80277 -0.44447708 0.51528923 -0.78471292 -1.0640076 -334.80277 0 474100 -334.80277 -334.80277 0.021938072 0.25259239 -0.037368673 -0.1494095 -334.80277 0 474200 -334.80277 -334.80277 -0.039908141 -0.011691549 -0.064405029 -0.043627846 -334.80277 0 474277 -334.80277 -334.80277 -0.0020531424 -0.01792939 -0.0085060501 0.020276013 -334.80277 0 Loop time of 14.8329 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 = -334.80270102 -334.802765596 -334.802765596 Force two-norm initial, final = 0.135873 3.61147e-05 Force max component initial, final = 0.0922475 2.42055e-05 Final line search alpha, max atom move = 1 2.42055e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.856 | 13.856 | 13.856 | 0.0 | 93.41 Neigh | 0.10982 | 0.10982 | 0.10982 | 0.0 | 0.74 Comm | 0.22251 | 0.22251 | 0.22251 | 0.0 | 1.50 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 0.01 Other | | 0.6431 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46094 ave 46094 max 46094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46094 Ave neighs/atom = 397.362 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474277 -334.78653 -334.78653 20.800371 -142.09182 100.99593 103.497 -334.78653 0 474300 -334.78664 -334.78664 -3.2090114 -3.6191815 -2.8866543 -3.1211984 -334.78664 0 474400 -334.78665 -334.78665 0.58430772 2.1807775 -1.2527152 0.82486089 -334.78665 0 474500 -334.78665 -334.78665 -0.25955096 -0.84356505 -0.31626698 0.38117916 -334.78665 0 474600 -334.78665 -334.78665 -0.11994289 -0.20135231 -0.025561031 -0.13291532 -334.78665 0 474700 -334.78665 -334.78665 -0.043958934 -0.044087965 -0.039483474 -0.048305362 -334.78665 0 474748 -334.78665 -334.78665 -0.00015479864 -0.00052096975 -0.00049920724 0.00055578106 -334.78665 0 Loop time of 13.4512 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 = -334.78652553 -334.786651061 -334.786651061 Force two-norm initial, final = 0.24554 2.0494e-06 Force max component initial, final = 0.169621 6.63434e-07 Final line search alpha, max atom move = 1 6.63434e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.498 | 12.498 | 12.498 | 0.0 | 92.91 Neigh | 0.22897 | 0.22897 | 0.22897 | 0.0 | 1.70 Comm | 0.20652 | 0.20652 | 0.20652 | 0.0 | 1.54 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 0.01 Other | | 0.5168 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 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 : 474748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474748 -334.74409 -334.74409 65.210057 -228.11243 130.81479 292.92781 -334.74409 0 474800 -334.7447 -334.7447 -1.3281488 -2.4703568 -2.1438375 0.62974795 -334.7447 0 474900 -334.74474 -334.74474 -0.80102189 -4.1179445 -1.4117076 3.1265864 -334.74474 0 475000 -334.74474 -334.74474 0.043731485 -0.92526412 0.27430109 0.78215748 -334.74474 0 475100 -334.74474 -334.74474 0.47518716 -0.00081901785 1.3907652 0.035615258 -334.74474 0 475200 -334.74474 -334.74474 -0.22169305 0.022740142 -0.4925405 -0.1952788 -334.74474 0 475265 -334.74474 -334.74474 0.0027974974 0.012165366 -0.0072323583 0.003459484 -334.74474 0 Loop time of 14.985 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.744085442 -334.744739614 -334.744739614 Force two-norm initial, final = 0.480049 1.75516e-05 Force max component initial, final = 0.349691 1.45276e-05 Final line search alpha, max atom move = 1 1.45276e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.512 | 13.512 | 13.512 | 0.0 | 90.17 Neigh | 0.43015 | 0.43015 | 0.43015 | 0.0 | 2.87 Comm | 0.31441 | 0.31441 | 0.31441 | 0.0 | 2.10 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.037908 | 0.037908 | 0.037908 | 0.0 | 0.25 Other | | 0.69 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475265 -334.68135 -334.68135 84.360612 -292.2197 138.56633 406.73521 -334.68135 0 475300 -334.68258 -334.68258 7.3052916 -0.63845685 6.4527189 16.101613 -334.68258 0 475400 -334.68265 -334.68265 -1.6099396 -0.56483714 -3.9142474 -0.35073442 -334.68265 0 475500 -334.68265 -334.68265 -0.17470267 -0.91956618 0.43476693 -0.039308767 -334.68265 0 475600 -334.68266 -334.68266 -0.082762585 0.6031676 -0.46278342 -0.38867194 -334.68266 0 475700 -334.68266 -334.68266 -0.13512181 -0.33348866 0.37703548 -0.44891225 -334.68266 0 475800 -334.68266 -334.68266 0.0048402515 0.0099441012 -0.062727172 0.067303826 -334.68266 0 475900 -334.68266 -334.68266 -0.00092449204 -0.0032268849 0.0056341993 -0.0051807905 -334.68266 0 476000 -334.68266 -334.68266 -0.00072721133 -0.00069660053 -0.00079783289 -0.00068720056 -334.68266 0 476096 -334.68266 -334.68266 3.5992647e-09 5.8117137e-09 1.5746882e-08 -1.0760801e-08 -334.68266 0 Loop time of 23.7053 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 = -334.681345266 -334.682655283 -334.682655283 Force two-norm initial, final = 0.636739 2.9597e-11 Force max component initial, final = 0.485596 1.87993e-11 Final line search alpha, max atom move = 1 1.87993e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.695 | 21.695 | 21.695 | 0.0 | 91.52 Neigh | 0.16817 | 0.16817 | 0.16817 | 0.0 | 0.71 Comm | 0.45735 | 0.45735 | 0.45735 | 0.0 | 1.93 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0022876 | 0.0022876 | 0.0022876 | 0.0 | 0.01 Other | | 1.382 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46085 ave 46085 max 46085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46085 Ave neighs/atom = 397.284 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476096 -334.6056 -334.6056 98.410454 -335.4019 136.88614 493.74712 -334.6056 0 476100 -334.60678 -334.60678 31.764862 56.615136 -162.72626 201.40571 -334.60678 0 476200 -334.60745 -334.60745 -3.2152457 1.007572 -5.6287478 -5.0245612 -334.60745 0 476300 -334.60745 -334.60745 0.58676055 0.5284221 2.0874259 -0.85556635 -334.60745 0 476400 -334.60745 -334.60745 0.18710904 -0.50757712 0.079139914 0.98976433 -334.60745 0 476500 -334.60745 -334.60745 -0.0075001687 -0.010067694 -0.0059664246 -0.006466388 -334.60745 0 476600 -334.60745 -334.60745 -0.00013387065 -0.00036801078 0.00020593581 -0.00023953699 -334.60745 0 476700 -334.60745 -334.60745 -6.0190358e-07 -1.8657241e-07 -1.8487387e-06 2.2960036e-07 -334.60745 0 476800 -334.60745 -334.60745 7.9458577e-09 1.894947e-08 2.4810821e-08 -1.9922718e-08 -334.60745 0 476900 -334.60745 -334.60745 2.8947052e-09 3.5808309e-09 1.2097263e-08 -6.9939779e-09 -334.60745 0 477000 -334.60745 -334.60745 -8.7475974e-10 -2.5402578e-09 -9.9867754e-10 9.1465609e-10 -334.60745 0 477033 -334.60745 -334.60745 2.8870857e-09 3.4528964e-09 2.9405068e-09 2.2678538e-09 -334.60745 0 Loop time of 26.9962 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 = -334.605604666 -334.607454916 -334.607454916 Force two-norm initial, final = 0.751522 6.28413e-12 Force max component initial, final = 0.589554 4.12481e-12 Final line search alpha, max atom move = 1 4.12481e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.714 | 24.714 | 24.714 | 0.0 | 91.55 Neigh | 0.58647 | 0.58647 | 0.58647 | 0.0 | 2.17 Comm | 0.43562 | 0.43562 | 0.43562 | 0.0 | 1.61 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.022617 | 0.022617 | 0.022617 | 0.0 | 0.08 Other | | 1.237 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46042 ave 46042 max 46042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46042 Ave neighs/atom = 396.914 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 : 477033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477033 -334.52416 -334.52416 105.35545 -353.56109 134.18914 535.43829 -334.52416 0 477100 -334.52624 -334.52624 -0.63704438 1.0762931 -0.66563337 -2.3217928 -334.52624 0 477200 -334.52628 -334.52628 6.1338001 5.6463314 4.0209519 8.7341171 -334.52628 0 477300 -334.52628 -334.52628 0.97065184 0.46858043 1.7550081 0.68836702 -334.52628 0 477400 -334.52628 -334.52628 0.020591159 0.032768342 -0.0333376 0.062342736 -334.52628 0 477500 -334.52628 -334.52628 -0.0089891236 -0.0070384884 -0.0096626055 -0.010266277 -334.52628 0 477598 -334.52628 -334.52628 0.00022519848 0.00028516559 0.00021677795 0.00017365189 -334.52628 0 Loop time of 16.531 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.524159843 -334.526278337 -334.526278337 Force two-norm initial, final = 0.804946 4.76278e-07 Force max component initial, final = 0.639427 3.4071e-07 Final line search alpha, max atom move = 1 3.4071e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.271 | 14.271 | 14.271 | 0.0 | 86.33 Neigh | 0.72371 | 0.72371 | 0.72371 | 0.0 | 4.38 Comm | 0.31282 | 0.31282 | 0.31282 | 0.0 | 1.89 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0015368 | 0.0015368 | 0.0015368 | 0.0 | 0.01 Other | | 1.222 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46006 ave 46006 max 46006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46006 Ave neighs/atom = 396.603 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477598 -334.44376 -334.44376 105.2464 -343.48045 122.19679 537.02284 -334.44376 0 477600 -334.444 -334.444 84.004376 147.80485 84.22225 19.986026 -334.444 0 477700 -334.44582 -334.44582 4.0972666 -1.5244316 7.9900325 5.826199 -334.44582 0 477800 -334.44582 -334.44582 -0.30827973 -0.15006768 -0.2692964 -0.50547511 -334.44582 0 477883 -334.44582 -334.44582 0.0077274513 -0.0029146359 0.015313427 0.010783563 -334.44582 0 Loop time of 8.49143 on 1 procs for 285 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.443757588 -334.445824022 -334.445824022 Force two-norm initial, final = 0.797237 3.83823e-05 Force max component initial, final = 0.64142 1.82907e-05 Final line search alpha, max atom move = 1 1.82907e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4588 | 7.4588 | 7.4588 | 0.0 | 87.84 Neigh | 0.52588 | 0.52588 | 0.52588 | 0.0 | 6.19 Comm | 0.14226 | 0.14226 | 0.14226 | 0.0 | 1.68 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.01 Other | | 0.3637 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45987 ave 45987 max 45987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45987 Ave neighs/atom = 396.44 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 : 477883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477883 -334.36998 -334.36998 95.866583 -312.3582 101.8809 498.07705 -334.36998 0 477900 -334.3715 -334.3715 -28.671608 -28.398271 -34.684762 -22.931792 -334.3715 0 478000 -334.37172 -334.37172 1.5778179 4.3750305 4.3746783 -4.0162551 -334.37172 0 478100 -334.37172 -334.37172 1.1119879 0.24627378 2.7542326 0.33545726 -334.37172 0 478200 -334.37172 -334.37172 0.0051701738 0.0049680104 0.031700442 -0.021157931 -334.37172 0 478300 -334.37172 -334.37172 0.00013264013 -0.00073268258 0.0016191553 -0.00048855236 -334.37172 0 478400 -334.37172 -334.37172 1.6277066e-06 1.5716936e-06 1.510634e-06 1.8007924e-06 -334.37172 0 478483 -334.37172 -334.37172 -1.1927868e-10 8.5945274e-09 -1.2171927e-08 3.2195633e-09 -334.37172 0 Loop time of 17.4003 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 = -334.36998275 -334.371721559 -334.371721559 Force two-norm initial, final = 0.733047 4.35456e-11 Force max component initial, final = 0.595 1.45409e-11 Final line search alpha, max atom move = 1 1.45409e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.785 | 15.785 | 15.785 | 0.0 | 90.72 Neigh | 0.48304 | 0.48304 | 0.48304 | 0.0 | 2.78 Comm | 0.24945 | 0.24945 | 0.24945 | 0.0 | 1.43 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0013514 | 0.0013514 | 0.0013514 | 0.0 | 0.01 Other | | 0.8811 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45967 ave 45967 max 45967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45967 Ave neighs/atom = 396.267 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 : 478483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478483 -334.30702 -334.30702 87.656833 -259.88871 95.074055 427.78516 -334.30702 0 478500 -334.3081 -334.3081 2.8141444 13.719256 1.7335376 -7.0103604 -334.3081 0 478600 -334.30829 -334.30829 0.76548975 1.3682241 1.0663769 -0.13813178 -334.30829 0 478700 -334.30829 -334.30829 0.43628237 1.8233922 -0.53086026 0.01631515 -334.30829 0 478800 -334.30829 -334.30829 -0.6231853 -0.41525591 -0.74785613 -0.70644386 -334.30829 0 478900 -334.3083 -334.3083 -0.01201139 0.021015669 0.0034538962 -0.060503735 -334.3083 0 479000 -334.3083 -334.3083 0.0051011732 0.013358627 0.04457229 -0.042627397 -334.3083 0 479100 -334.3083 -334.3083 0.007558853 0.0055520281 0.01462269 0.0025018411 -334.3083 0 479126 -334.3083 -334.3083 0.00015613929 -0.00031262634 -0.00029241101 0.0010734552 -334.3083 0 Loop time of 18.3572 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 = -334.307023039 -334.308295045 -334.308295045 Force two-norm initial, final = 0.626111 2.87217e-06 Force max component initial, final = 0.511106 1.28241e-06 Final line search alpha, max atom move = 1 1.28241e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.618 | 16.618 | 16.618 | 0.0 | 90.52 Neigh | 0.57726 | 0.57726 | 0.57726 | 0.0 | 3.14 Comm | 0.34062 | 0.34062 | 0.34062 | 0.0 | 1.86 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.01 Other | | 0.82 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45920 ave 45920 max 45920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45920 Ave neighs/atom = 395.862 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 : 479126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479126 -334.25807 -334.25807 56.053234 -219.78219 58.190046 329.75184 -334.25807 0 479200 -334.25882 -334.25882 0.92122924 -1.2027586 3.3032814 0.66316498 -334.25882 0 479300 -334.25883 -334.25883 -0.69209746 1.280951 -2.516054 -0.84118943 -334.25883 0 479400 -334.25883 -334.25883 -0.054580055 -0.10310998 -0.03187172 -0.028758469 -334.25883 0 479500 -334.25883 -334.25883 0.005958055 0.043397096 0.032662612 -0.058185544 -334.25883 0 479600 -334.25883 -334.25883 -7.902717e-05 0.0014430783 -0.0019312399 0.00025108012 -334.25883 0 479700 -334.25883 -334.25883 8.9421539e-09 2.6000474e-06 -2.4252214e-06 -1.4799951e-07 -334.25883 0 479739 -334.25883 -334.25883 2.1538616e-06 1.0074832e-06 2.4290238e-06 3.0250778e-06 -334.25883 0 Loop time of 17.5308 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 = -334.258071749 -334.258826179 -334.258826179 Force two-norm initial, final = 0.491852 4.85379e-09 Force max component initial, final = 0.394035 3.61447e-09 Final line search alpha, max atom move = 1 3.61447e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.094 | 16.094 | 16.094 | 0.0 | 91.80 Neigh | 0.27141 | 0.27141 | 0.27141 | 0.0 | 1.55 Comm | 0.26809 | 0.26809 | 0.26809 | 0.0 | 1.53 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.01 Other | | 0.8956 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45744 ave 45744 max 45744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45744 Ave neighs/atom = 394.345 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 : 479739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479739 -334.2253 -334.2253 47.014343 -141.77449 48.306378 234.51114 -334.2253 0 479800 -334.22565 -334.22565 0.35670277 -12.781664 21.681414 -7.8296421 -334.22565 0 479900 -334.22565 -334.22565 -1.2485308 -0.053289863 -1.6985271 -1.9937754 -334.22565 0 480000 -334.22565 -334.22565 -0.74500452 -0.5145993 -1.1992509 -0.52116338 -334.22565 0 480100 -334.22565 -334.22565 0.45889035 0.86090705 0.4142828 0.10148119 -334.22565 0 480200 -334.22565 -334.22565 0.027630915 0.038650218 0.041049202 0.0031933257 -334.22565 0 480300 -334.22565 -334.22565 -0.0098573155 -0.014416959 0.0011719193 -0.016326907 -334.22565 0 480400 -334.22565 -334.22565 0.00048780708 -0.0046951247 -0.0079110421 0.014069588 -334.22565 0 480485 -334.22565 -334.22565 -3.8245301e-05 -0.00022271838 -0.00022659443 0.0003345769 -334.22565 0 Loop time of 21.1927 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.225300635 -334.225654623 -334.225654623 Force two-norm initial, final = 0.341159 8.97536e-07 Force max component initial, final = 0.280254 3.99817e-07 Final line search alpha, max atom move = 1 3.99817e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.367 | 19.367 | 19.367 | 0.0 | 91.38 Neigh | 0.26898 | 0.26898 | 0.26898 | 0.0 | 1.27 Comm | 0.33879 | 0.33879 | 0.33879 | 0.0 | 1.60 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.042395 | 0.042395 | 0.042395 | 0.0 | 0.20 Other | | 1.176 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45748 ave 45748 max 45748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45748 Ave neighs/atom = 394.379 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 : 480485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480485 -334.2102 -334.2102 10.057385 -79.796542 15.887867 94.08083 -334.2102 0 480500 -334.21026 -334.21026 -1.3775726 -1.072244 -1.0508575 -2.0096163 -334.21026 0 480600 -334.21027 -334.21027 0.85522411 2.3140194 -2.1407703 2.3924233 -334.21027 0 480700 -334.21027 -334.21027 -0.12168833 0.51000208 -0.89567115 0.020604073 -334.21027 0 480800 -334.21027 -334.21027 -0.046405025 0.091338035 -0.19370821 -0.0368449 -334.21027 0 480900 -334.21027 -334.21027 0.0002940066 0.0030481438 -0.0030925914 0.0009264674 -334.21027 0 481000 -334.21027 -334.21027 0.00016508607 0.00027289009 0.00017181954 5.0548567e-05 -334.21027 0 481100 -334.21027 -334.21027 4.1176447e-06 4.4984823e-05 -4.4849341e-05 1.2217452e-05 -334.21027 0 481167 -334.21027 -334.21027 -8.6398116e-08 1.6331778e-07 7.8850486e-07 -1.211017e-06 -334.21027 0 Loop time of 19.2402 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 = -334.210198779 -334.210274897 -334.210274897 Force two-norm initial, final = 0.153034 1.86039e-09 Force max component initial, final = 0.11244 1.4473e-09 Final line search alpha, max atom move = 1 1.4473e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.699 | 17.699 | 17.699 | 0.0 | 91.99 Neigh | 0.04395 | 0.04395 | 0.04395 | 0.0 | 0.23 Comm | 0.34804 | 0.34804 | 0.34804 | 0.0 | 1.81 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0015094 | 0.0015094 | 0.0015094 | 0.0 | 0.01 Other | | 1.148 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45776 ave 45776 max 45776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45776 Ave neighs/atom = 394.621 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 : 481167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481167 -334.21324 -334.21324 -5.0799451 8.0613857 -6.8872703 -16.413951 -334.21324 0 481200 -334.21325 -334.21325 -2.8075275 -4.1617134 -2.7581774 -1.5026917 -334.21325 0 481300 -334.21326 -334.21326 0.16483365 0.76842179 -0.78806956 0.51414872 -334.21326 0 481400 -334.21326 -334.21326 0.67470259 1.0648411 0.66946813 0.28979857 -334.21326 0 481500 -334.21326 -334.21326 -0.0035669295 -0.078778102 0.042162073 0.025915241 -334.21326 0 481588 -334.21326 -334.21326 0.011077028 0.014791428 0.012380191 0.0060594666 -334.21326 0 Loop time of 11.8792 on 1 procs for 421 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.213244311 -334.213256858 -334.213256858 Force two-norm initial, final = 0.0272702 2.98118e-05 Force max component initial, final = 0.0196175 1.7678e-05 Final line search alpha, max atom move = 1 1.7678e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.028 | 11.028 | 11.028 | 0.0 | 92.83 Neigh | 0.071703 | 0.071703 | 0.071703 | 0.0 | 0.60 Comm | 0.26619 | 0.26619 | 0.26619 | 0.0 | 2.24 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.01 Other | | 0.5125 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45788 ave 45788 max 45788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45788 Ave neighs/atom = 394.724 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 : 481588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481588 -334.23431 -334.23431 -40.3612 77.762164 -37.296219 -161.54954 -334.23431 0 481600 -334.23443 -334.23443 -3.4350099 2.6191492 -0.73235123 -12.191828 -334.23443 0 481700 -334.23447 -334.23447 -0.41073844 0.17821202 -1.5211553 0.11072794 -334.23447 0 481800 -334.23447 -334.23447 -0.26973961 -0.1524636 -1.0460233 0.38926803 -334.23447 0 481900 -334.23447 -334.23447 0.34562546 0.47041789 -0.26199211 0.82845059 -334.23447 0 482000 -334.23447 -334.23447 0.077027094 0.082203787 -0.014787027 0.16366452 -334.23447 0 482100 -334.23447 -334.23447 -0.081167192 -0.088638278 -0.092579375 -0.062283923 -334.23447 0 482200 -334.23447 -334.23447 0.00028769049 0.00068918182 -0.00025467261 0.00042856225 -334.23447 0 482300 -334.23447 -334.23447 -9.9224201e-06 -2.8965008e-06 -2.7766442e-05 8.956829e-07 -334.23447 0 482322 -334.23447 -334.23447 -1.288163e-06 -1.7866704e-05 5.0058457e-05 -3.6056242e-05 -334.23447 0 Loop time of 20.8734 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 = -334.234307326 -334.234473135 -334.234473135 Force two-norm initial, final = 0.224627 7.71733e-08 Force max component initial, final = 0.193078 5.98255e-08 Final line search alpha, max atom move = 1 5.98255e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.412 | 19.412 | 19.412 | 0.0 | 93.00 Neigh | 0.27178 | 0.27178 | 0.27178 | 0.0 | 1.30 Comm | 0.31715 | 0.31715 | 0.31715 | 0.0 | 1.52 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.021897 | 0.021897 | 0.021897 | 0.0 | 0.10 Other | | 0.8501 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45808 ave 45808 max 45808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45808 Ave neighs/atom = 394.897 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 : 482322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482322 -334.27257 -334.27257 -55.338407 158.2736 -61.178593 -263.11023 -334.27257 0 482400 -334.27304 -334.27304 -3.1779262 1.4567139 -4.5156025 -6.47489 -334.27304 0 482500 -334.27305 -334.27305 0.23138471 0.37267625 0.15658408 0.1648938 -334.27305 0 482600 -334.27305 -334.27305 -0.47217978 -0.63127966 -0.63546408 -0.14979561 -334.27305 0 482700 -334.27305 -334.27305 0.001535651 0.0014234816 0.0012024221 0.0019810494 -334.27305 0 482756 -334.27305 -334.27305 0.0009732795 0.0012312119 0.00075499924 0.00093362738 -334.27305 0 Loop time of 12.7844 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 = -334.272573647 -334.273052023 -334.273052023 Force two-norm initial, final = 0.384343 2.0591e-06 Force max component initial, final = 0.314436 1.47107e-06 Final line search alpha, max atom move = 1 1.47107e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 87.12 Neigh | 0.60825 | 0.60825 | 0.60825 | 0.0 | 4.76 Comm | 0.24399 | 0.24399 | 0.24399 | 0.0 | 1.91 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.01 Other | | 0.7936 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45849 ave 45849 max 45849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45849 Ave neighs/atom = 395.25 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 : 482756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482756 -334.32629 -334.32629 -74.407956 221.05324 -73.948003 -370.3291 -334.32629 0 482800 -334.32717 -334.32717 1.4371991 5.7018336 5.0311958 -6.4214321 -334.32717 0 482900 -334.32724 -334.32724 0.37786961 -0.93101229 1.9770283 0.087592785 -334.32724 0 483000 -334.32724 -334.32724 0.48823536 -0.48897899 -0.99075899 2.944444 -334.32724 0 483100 -334.32724 -334.32724 -0.11321409 -0.75965162 -0.19201922 0.61202857 -334.32724 0 483200 -334.32724 -334.32724 -0.0026580862 0.0023207596 -0.0032825643 -0.0070124539 -334.32724 0 483300 -334.32724 -334.32724 -1.3985573e-05 1.2357226e-05 -4.0868621e-05 -1.3445324e-05 -334.32724 0 483383 -334.32724 -334.32724 4.0491545e-06 -4.0728081e-07 1.5633736e-06 1.0991371e-05 -334.32724 0 Loop time of 18.0696 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 = -334.326292354 -334.327237062 -334.327237062 Force two-norm initial, final = 0.536974 2.11574e-08 Force max component initial, final = 0.44253 1.31354e-08 Final line search alpha, max atom move = 1 1.31354e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.082 | 16.082 | 16.082 | 0.0 | 89.00 Neigh | 0.85382 | 0.85382 | 0.85382 | 0.0 | 4.73 Comm | 0.31256 | 0.31256 | 0.31256 | 0.0 | 1.73 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0013533 | 0.0013533 | 0.0013533 | 0.0 | 0.01 Other | | 0.8199 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46035 ave 46035 max 46035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46035 Ave neighs/atom = 396.853 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 : 483383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483383 -334.39322 -334.39322 -78.536222 284.80934 -91.455971 -428.96204 -334.39322 0 483400 -334.39439 -334.39439 23.051178 50.613573 4.7217799 13.818182 -334.39439 0 483500 -334.39459 -334.39459 0.34265314 -2.9108743 0.049837727 3.888996 -334.39459 0 483600 -334.3946 -334.3946 -0.11708827 -0.028249614 -0.45244008 0.12942489 -334.3946 0 483700 -334.3946 -334.3946 -0.1019147 -0.023031062 -0.056594262 -0.22611877 -334.3946 0 483800 -334.3946 -334.3946 0.017234237 0.052785195 -0.0093507559 0.0082682723 -334.3946 0 483842 -334.3946 -334.3946 -0.03559296 0.028076918 -0.055210833 -0.079644965 -334.3946 0 Loop time of 13.1231 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.393223454 -334.39459669 -334.39459669 Force two-norm initial, final = 0.642444 0.000127316 Force max component initial, final = 0.512527 9.51717e-05 Final line search alpha, max atom move = 1 9.51717e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.724 | 11.724 | 11.724 | 0.0 | 89.34 Neigh | 0.32844 | 0.32844 | 0.32844 | 0.0 | 2.50 Comm | 0.28028 | 0.28028 | 0.28028 | 0.0 | 2.14 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.01 Other | | 0.789 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46033 ave 46033 max 46033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46033 Ave neighs/atom = 396.836 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 : 483842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483842 -334.4697 -334.4697 -96.826544 311.69968 -107.31731 -494.86199 -334.4697 0 483900 -334.47141 -334.47141 28.320297 26.308854 20.320582 38.331456 -334.47141 0 484000 -334.47151 -334.47151 5.2969148 1.3099694 3.4888836 11.091892 -334.47151 0 484100 -334.47152 -334.47152 0.33865963 1.6746653 0.68622103 -1.3449074 -334.47152 0 484200 -334.47152 -334.47152 -0.15104662 -0.21106956 -0.19924547 -0.042824837 -334.47152 0 484300 -334.47152 -334.47152 -0.045949904 -0.038030843 -0.022831984 -0.076986884 -334.47152 0 484400 -334.47152 -334.47152 -0.00021475633 -0.00059752874 -0.00041819522 0.00037145498 -334.47152 0 484449 -334.47152 -334.47152 2.0834865e-05 -2.0156819e-05 1.6000526e-05 6.6660886e-05 -334.47152 0 Loop time of 17.9302 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.469701662 -334.471517529 -334.471517529 Force two-norm initial, final = 0.730371 4.29879e-07 Force max component initial, final = 0.591188 7.96474e-08 Final line search alpha, max atom move = 1 7.96474e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.838 | 15.838 | 15.838 | 0.0 | 88.33 Neigh | 0.86884 | 0.86884 | 0.86884 | 0.0 | 4.85 Comm | 0.30329 | 0.30329 | 0.30329 | 0.0 | 1.69 Output | 0.020623 | 0.020623 | 0.020623 | 0.0 | 0.12 Modify | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 0.01 Other | | 0.8979 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46065 ave 46065 max 46065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46065 Ave neighs/atom = 397.112 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 : 484449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484449 -334.55103 -334.55103 -100.14671 333.71657 -122.54497 -511.61171 -334.55103 0 484500 -334.55298 -334.55298 -2.8095598 4.1744161 -10.103578 -2.499518 -334.55298 0 484600 -334.55305 -334.55305 2.1691144 3.5542357 0.01689044 2.9362172 -334.55305 0 484700 -334.55305 -334.55305 0.15504678 0.75595542 -1.2875637 0.99674864 -334.55305 0 484800 -334.55305 -334.55305 0.40436557 0.51753244 0.32638685 0.36917742 -334.55305 0 484900 -334.55305 -334.55305 -0.0023558519 -0.021931366 0.079068084 -0.064204273 -334.55305 0 485000 -334.55305 -334.55305 0.0034802402 0.035067784 -0.004369355 -0.020257709 -334.55305 0 485100 -334.55305 -334.55305 8.2977773e-05 9.2342594e-05 6.518315e-05 9.1407575e-05 -334.55305 0 485190 -334.55305 -334.55305 -3.4283735e-07 -3.4936209e-07 -3.2041837e-07 -3.5873158e-07 -334.55305 0 Loop time of 21.2824 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 = -334.55102588 -334.553054969 -334.553054969 Force two-norm initial, final = 0.765411 1.95762e-08 Force max component initial, final = 0.611103 3.86031e-09 Final line search alpha, max atom move = 1 3.86031e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.485 | 19.485 | 19.485 | 0.0 | 91.55 Neigh | 0.40493 | 0.40493 | 0.40493 | 0.0 | 1.90 Comm | 0.3938 | 0.3938 | 0.3938 | 0.0 | 1.85 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.01 Other | | 0.9967 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46107 ave 46107 max 46107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46107 Ave neighs/atom = 397.474 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485190 -334.63116 -334.63116 -97.704372 340.37328 -129.67679 -503.8096 -334.63116 0 485200 -334.63262 -334.63262 187.66993 377.24469 151.77511 33.989986 -334.63262 0 485300 -334.63314 -334.63314 5.5567634 4.0959424 11.214849 1.3594988 -334.63314 0 485400 -334.63314 -334.63314 -1.1423035 3.0803449 -2.0588225 -4.4484329 -334.63314 0 485500 -334.63315 -334.63315 -1.1656791 1.6795655 -1.6937567 -3.4828461 -334.63315 0 485600 -334.63315 -334.63315 -0.1082977 0.4700099 -0.08906708 -0.70583591 -334.63315 0 485700 -334.63315 -334.63315 0.0048431977 0.0024784341 -0.0044643319 0.016515491 -334.63315 0 485800 -334.63315 -334.63315 1.2576618e-05 2.242398e-05 3.9634692e-05 -2.4328817e-05 -334.63315 0 485900 -334.63315 -334.63315 -1.146319e-07 2.9803287e-05 1.6180719e-05 -4.6327902e-05 -334.63315 0 485995 -334.63315 -334.63315 1.4927864e-08 -2.3141781e-08 1.8357248e-08 4.9568124e-08 -334.63315 0 Loop time of 23.2239 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 = -334.631159463 -334.633150323 -334.633150323 Force two-norm initial, final = 0.76297 8.16889e-11 Force max component initial, final = 0.601688 5.92075e-11 Final line search alpha, max atom move = 1 5.92075e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.438 | 21.438 | 21.438 | 0.0 | 92.31 Neigh | 0.38825 | 0.38825 | 0.38825 | 0.0 | 1.67 Comm | 0.32675 | 0.32675 | 0.32675 | 0.0 | 1.41 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.043016 | 0.043016 | 0.043016 | 0.0 | 0.19 Other | | 1.028 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46146 ave 46146 max 46146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46146 Ave neighs/atom = 397.81 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485995 -334.70314 -334.70314 -86.742183 320.48147 -132.21582 -448.4922 -334.70314 0 486000 -334.70417 -334.70417 -99.33219 -40.330606 -193.20861 -64.457356 -334.70417 0 486100 -334.70475 -334.70475 1.3881883 10.602344 0.71302264 -7.1508012 -334.70475 0 486200 -334.70478 -334.70478 -0.01887431 -0.27767982 -0.23931102 0.46036792 -334.70478 0 486300 -334.70478 -334.70478 -0.17693841 0.1308793 -0.097284295 -0.56441023 -334.70478 0 486400 -334.70478 -334.70478 -0.086223382 0.059873259 -0.21964128 -0.098902127 -334.70478 0 486468 -334.70478 -334.70478 -0.0080930557 -0.0018644985 -0.010009612 -0.012405057 -334.70478 0 Loop time of 14.6675 on 1 procs for 473 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.70313826 -334.704780744 -334.704780744 Force two-norm initial, final = 0.694995 2.08953e-05 Force max component initial, final = 0.535543 1.48151e-05 Final line search alpha, max atom move = 1 1.48151e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.751 | 11.751 | 11.751 | 0.0 | 80.11 Neigh | 1.2713 | 1.2713 | 1.2713 | 0.0 | 8.67 Comm | 0.53349 | 0.53349 | 0.53349 | 0.0 | 3.64 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.01 Other | | 1.11 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46163 ave 46163 max 46163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46163 Ave neighs/atom = 397.957 Neighbor list builds = 140 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 : 486468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486468 -334.75982 -334.75982 -64.391315 275.96627 -123.53328 -345.60693 -334.75982 0 486500 -334.76077 -334.76077 43.53993 14.078813 66.14758 50.393397 -334.76077 0 486600 -334.76083 -334.76083 1.0370765 0.82760773 1.0164346 1.267187 -334.76083 0 486700 -334.76084 -334.76084 0.33127739 0.40094578 0.44504372 0.14784267 -334.76084 0 486800 -334.76084 -334.76084 0.23933765 0.14861542 0.11613892 0.45325862 -334.76084 0 486895 -334.76084 -334.76084 -0.066256075 -0.068869519 -0.054201033 -0.075697674 -334.76084 0 Loop time of 12.4848 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 = -334.759819538 -334.760835402 -334.760835402 Force two-norm initial, final = 0.562071 0.000139428 Force max component initial, final = 0.412628 9.03886e-05 Final line search alpha, max atom move = 1 9.03886e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.405 | 11.405 | 11.405 | 0.0 | 91.35 Neigh | 0.19786 | 0.19786 | 0.19786 | 0.0 | 1.58 Comm | 0.21928 | 0.21928 | 0.21928 | 0.0 | 1.76 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.01 Other | | 0.6618 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46151 ave 46151 max 46151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46151 Ave neighs/atom = 397.853 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 : 486895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486895 -334.79411 -334.79411 -47.635477 201.32031 -112.86112 -231.36563 -334.79411 0 486900 -334.79437 -334.79437 -61.136302 -33.296006 -104.75835 -45.354546 -334.79437 0 487000 -334.79453 -334.79453 2.2540805 -1.8917623 4.6191394 4.0348644 -334.79453 0 487100 -334.79453 -334.79453 -1.3011058 -0.58940518 0.10862768 -3.4225399 -334.79453 0 487200 -334.79453 -334.79453 -0.10256232 -0.18230373 -0.03082448 -0.094558733 -334.79453 0 487300 -334.79453 -334.79453 -0.10418327 -0.13618838 -0.060578079 -0.11578337 -334.79453 0 487400 -334.79453 -334.79453 -9.1670761e-05 0.0012374849 0.00081133981 -0.002323837 -334.79453 0 487406 -334.79453 -334.79453 -0.0064005368 -0.0026173386 -0.003305605 -0.013278667 -334.79453 0 Loop time of 14.6631 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.79410671 -334.794534041 -334.794534041 Force two-norm initial, final = 0.397665 1.68094e-05 Force max component initial, final = 0.276206 1.58535e-05 Final line search alpha, max atom move = 1 1.58535e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.164 | 13.164 | 13.164 | 0.0 | 89.78 Neigh | 0.29334 | 0.29334 | 0.29334 | 0.0 | 2.00 Comm | 0.35717 | 0.35717 | 0.35717 | 0.0 | 2.44 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.01 Other | | 0.8468 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46127 ave 46127 max 46127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46127 Ave neighs/atom = 397.647 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 : 487406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487406 -334.80099 -334.80099 -9.6159698 105.5601 -91.200807 -43.207204 -334.80099 0 487500 -334.80103 -334.80103 -0.86897404 -0.6395119 -0.65637458 -1.3110356 -334.80103 0 487600 -334.80103 -334.80103 1.4231507 0.024437417 1.5267139 2.7183008 -334.80103 0 487700 -334.80103 -334.80103 0.22484169 0.26492891 0.089883871 0.3197123 -334.80103 0 487800 -334.80103 -334.80103 0.01087547 0.15621203 -0.062503498 -0.061082118 -334.80103 0 487900 -334.80103 -334.80103 -0.086995477 -0.042517812 -0.19647437 -0.021994249 -334.80103 0 488000 -334.80103 -334.80103 -0.005062003 0.00086858735 -0.0084796125 -0.007574984 -334.80103 0 488100 -334.80103 -334.80103 0.0068308414 -0.0044187153 0.011119728 0.013791511 -334.80103 0 Loop time of 19.5727 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 = -334.800988413 -334.801034966 -334.801034966 Force two-norm initial, final = 0.175887 3.2767e-05 Force max component initial, final = 0.12601 1.64635e-05 Final line search alpha, max atom move = 1 1.64635e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.147 | 18.147 | 18.147 | 0.0 | 92.72 Neigh | 0.020299 | 0.020299 | 0.020299 | 0.0 | 0.10 Comm | 0.34849 | 0.34849 | 0.34849 | 0.0 | 1.78 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.01 Other | | 1.055 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46150 ave 46150 max 46150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46150 Ave neighs/atom = 397.845 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488100 -334.77807 -334.77807 26.264045 2.8428616 -66.491307 142.44058 -334.77807 0 488200 -334.77825 -334.77825 2.6468702 2.0291651 4.0735176 1.8379279 -334.77825 0 488300 -334.77825 -334.77825 -0.5363252 -0.54715604 -2.024756 0.96293647 -334.77825 0 488400 -334.77825 -334.77825 0.064999559 0.053951529 0.057353564 0.083693583 -334.77825 0 488500 -334.77825 -334.77825 0.019873001 0.022706356 0.016657382 0.020255266 -334.77825 0 488600 -334.77825 -334.77825 3.224207e-06 6.5633204e-08 1.7779644e-05 -8.1726561e-06 -334.77825 0 488700 -334.77825 -334.77825 -1.7389626e-08 -2.6759509e-09 1.7025224e-08 -6.6518151e-08 -334.77825 0 488747 -334.77825 -334.77825 1.5716907e-08 2.7299146e-08 3.5382504e-08 -1.553093e-08 -334.77825 0 Loop time of 18.2756 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 = -334.778069601 -334.778250306 -334.778250306 Force two-norm initial, final = 0.195404 5.67496e-11 Force max component initial, final = 0.170033 4.22401e-11 Final line search alpha, max atom move = 1 4.22401e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.615 | 16.615 | 16.615 | 0.0 | 90.91 Neigh | 0.10945 | 0.10945 | 0.10945 | 0.0 | 0.60 Comm | 0.36663 | 0.36663 | 0.36663 | 0.0 | 2.01 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.021744 | 0.021744 | 0.021744 | 0.0 | 0.12 Other | | 1.163 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46142 ave 46142 max 46142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46142 Ave neighs/atom = 397.776 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 : 488747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488747 -334.72661 -334.72661 69.990676 -88.880585 -33.685284 332.5379 -334.72661 0 488800 -334.72743 -334.72743 4.0720295 7.7191069 1.0790944 3.4178871 -334.72743 0 488900 -334.72745 -334.72745 0.094250783 0.46064365 -1.27514 1.0972487 -334.72745 0 489000 -334.72745 -334.72745 1.2545334 -0.17819134 2.1866206 1.755171 -334.72745 0 489100 -334.72745 -334.72745 0.30378562 0.5887498 1.1958255 -0.87321843 -334.72745 0 489200 -334.72745 -334.72745 0.18886476 0.15425401 0.30944805 0.10289222 -334.72745 0 489300 -334.72745 -334.72745 0.0022229879 0.0041458285 0.0016496633 0.00087347189 -334.72745 0 489341 -334.72745 -334.72745 0.00092801004 -0.0023931985 0.0016923609 0.0034848677 -334.72745 0 Loop time of 16.9757 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 = -334.726611026 -334.727452616 -334.727452616 Force two-norm initial, final = 0.429178 6.61e-06 Force max component initial, final = 0.396969 4.15963e-06 Final line search alpha, max atom move = 1 4.15963e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.706 | 15.706 | 15.706 | 0.0 | 92.52 Neigh | 0.18196 | 0.18196 | 0.18196 | 0.0 | 1.07 Comm | 0.19607 | 0.19607 | 0.19607 | 0.0 | 1.16 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.01 Other | | 0.8902 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46158 ave 46158 max 46158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46158 Ave neighs/atom = 397.914 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 : 489341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489341 -334.6512 -334.6512 103.98167 -180.87792 1.1167607 491.70618 -334.6512 0 489400 -334.65296 -334.65296 -20.189035 -29.215496 20.644541 -51.996151 -334.65296 0 489500 -334.653 -334.653 0.27128469 0.91920242 0.12824904 -0.2335974 -334.653 0 489600 -334.653 -334.653 0.86093331 0.79184383 0.73673984 1.0542163 -334.653 0 489700 -334.653 -334.653 0.66275958 1.0725235 0.7297699 0.18598533 -334.653 0 489800 -334.653 -334.653 -0.042499905 0.13975027 -0.061137128 -0.20611285 -334.653 0 489894 -334.653 -334.653 -0.00096889489 -0.0052961148 -0.0067741054 0.0091635356 -334.653 0 Loop time of 16.0759 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 = -334.651204805 -334.653004305 -334.653004305 Force two-norm initial, final = 0.648713 1.50849e-05 Force max component initial, final = 0.587035 1.09385e-05 Final line search alpha, max atom move = 1 1.09385e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.522 | 14.522 | 14.522 | 0.0 | 90.34 Neigh | 0.58499 | 0.58499 | 0.58499 | 0.0 | 3.64 Comm | 0.18397 | 0.18397 | 0.18397 | 0.0 | 1.14 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.01 Other | | 0.7833 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46123 ave 46123 max 46123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46123 Ave neighs/atom = 397.612 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 : 489894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489894 -334.55873 -334.55873 126.78275 -257.27375 13.536869 624.08512 -334.55873 0 489900 -334.56048 -334.56048 14.972018 -20.712365 50.638684 14.989734 -334.56048 0 490000 -334.56144 -334.56144 -5.4563469 1.8360966 -12.836558 -5.368579 -334.56144 0 490100 -334.56146 -334.56146 0.1056675 0.19249425 -0.5189568 0.64346505 -334.56146 0 490200 -334.56146 -334.56146 -0.047684301 0.14773024 -0.35486133 0.064078192 -334.56146 0 490300 -334.56146 -334.56146 -0.021236996 -0.0071713706 -0.021859949 -0.034679669 -334.56146 0 490336 -334.56146 -334.56146 -0.0017827947 0.012682351 -0.0086045094 -0.0094262259 -334.56146 0 Loop time of 13.0488 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.55873291 -334.561458065 -334.561458065 Force two-norm initial, final = 0.833805 2.6832e-05 Force max component initial, final = 0.745194 1.51503e-05 Final line search alpha, max atom move = 1 1.51503e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.424 | 11.424 | 11.424 | 0.0 | 87.55 Neigh | 0.78769 | 0.78769 | 0.78769 | 0.0 | 6.04 Comm | 0.21735 | 0.21735 | 0.21735 | 0.0 | 1.67 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.00 Modify | 0.021284 | 0.021284 | 0.021284 | 0.0 | 0.16 Other | | 0.5979 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46074 ave 46074 max 46074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46074 Ave neighs/atom = 397.19 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 : 490336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490336 -334.45682 -334.45682 137.05497 -301.92518 29.042329 684.04776 -334.45682 0 490400 -334.46006 -334.46006 8.9944245 7.3533473 14.896894 4.7330323 -334.46006 0 490500 -334.46015 -334.46015 -2.5024175 1.5461284 -7.3984036 -1.6549773 -334.46015 0 490600 -334.46015 -334.46015 0.080617777 0.44893503 -0.25971579 0.052634092 -334.46015 0 490678 -334.46015 -334.46015 0.046806553 0.055763598 0.07323736 0.0114187 -334.46015 0 Loop time of 10.3545 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 = -334.456819199 -334.460149999 -334.460149999 Force two-norm initial, final = 0.924465 0.000139351 Force max component initial, final = 0.816947 8.74766e-05 Final line search alpha, max atom move = 1 8.74766e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1761 | 9.1761 | 9.1761 | 0.0 | 88.62 Neigh | 0.47677 | 0.47677 | 0.47677 | 0.0 | 4.60 Comm | 0.22679 | 0.22679 | 0.22679 | 0.0 | 2.19 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.01 Other | | 0.474 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46028 ave 46028 max 46028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46028 Ave neighs/atom = 396.793 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 : 490678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490678 -334.41138 -334.41138 46.610781 -11.040768 -142.20396 293.07707 -334.41138 0 490700 -334.41198 -334.41198 6.525154 2.2820729 8.8566686 8.4367205 -334.41198 0 490800 -334.41207 -334.41207 -0.40652059 -0.34885263 -1.099663 0.22895383 -334.41207 0 490900 -334.41207 -334.41207 0.48275703 0.76658569 1.0989978 -0.41731244 -334.41207 0 491000 -334.41207 -334.41207 0.012837194 0.037088944 0.060356116 -0.058933478 -334.41207 0 491100 -334.41207 -334.41207 -0.014846896 0.0095304394 -0.022359268 -0.031711859 -334.41207 0 491200 -334.41207 -334.41207 0.00017708703 -0.00090024122 -0.0057486759 0.0071801782 -334.41207 0 491300 -334.41207 -334.41207 0.0056520016 0.011498909 0.005337907 0.0001191891 -334.41207 0 491366 -334.41207 -334.41207 0.00051820041 0.0013852083 0.0016239833 -0.0014545904 -334.41207 0 Loop time of 19.5584 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 = -334.411377445 -334.412070379 -334.412070379 Force two-norm initial, final = 0.404128 3.61994e-06 Force max component initial, final = 0.350094 1.94029e-06 Final line search alpha, max atom move = 1 1.94029e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.062 | 18.062 | 18.062 | 0.0 | 92.35 Neigh | 0.2645 | 0.2645 | 0.2645 | 0.0 | 1.35 Comm | 0.25751 | 0.25751 | 0.25751 | 0.0 | 1.32 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.01 Other | | 0.9723 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46004 ave 46004 max 46004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46004 Ave neighs/atom = 396.586 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 : 491366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491366 -334.29846 -334.29846 142.79578 -320.18215 9.1890966 739.3804 -334.29846 0 491400 -334.30204 -334.30204 -15.06112 1.3576958 -16.218887 -30.322167 -334.30204 0 491500 -334.3023 -334.3023 -2.8559921 -7.3132772 0.54731793 -1.8020169 -334.3023 0 491600 -334.30231 -334.30231 -0.35658978 -2.0341181 2.1804546 -1.2161059 -334.30231 0 491700 -334.30231 -334.30231 0.15199466 0.13569337 0.26113676 0.059153848 -334.30231 0 491800 -334.30231 -334.30231 -0.041404588 -0.093308248 0.13704664 -0.16795215 -334.30231 0 491900 -334.30231 -334.30231 -0.0064881022 -0.018276485 -0.0074734693 0.0062856477 -334.30231 0 491973 -334.30231 -334.30231 0.0013771685 0.00089025173 0.005708903 -0.0024676491 -334.30231 0 Loop time of 17.7109 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 = -334.298458661 -334.302308603 -334.302308603 Force two-norm initial, final = 0.996667 1.25011e-05 Force max component initial, final = 0.883305 6.82121e-06 Final line search alpha, max atom move = 1 6.82121e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.093 | 16.093 | 16.093 | 0.0 | 90.86 Neigh | 0.54476 | 0.54476 | 0.54476 | 0.0 | 3.08 Comm | 0.25129 | 0.25129 | 0.25129 | 0.0 | 1.42 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 0.01 Other | | 0.8205 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45968 ave 45968 max 45968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45968 Ave neighs/atom = 396.276 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 : 491973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491973 -334.19432 -334.19432 136.67287 -311.39596 15.552278 705.8623 -334.19432 0 492000 -334.19749 -334.19749 -29.561916 -71.108059 109.11291 -126.6906 -334.19749 0 492100 -334.19777 -334.19777 -4.1178416 -7.1729721 -2.9910505 -2.1895022 -334.19777 0 492200 -334.19777 -334.19777 -0.089989105 -0.001772007 1.3863047 -1.6545001 -334.19777 0 492300 -334.19777 -334.19777 -0.21307972 1.2178659 -0.39731611 -1.459789 -334.19777 0 492400 -334.19777 -334.19777 0.042708914 0.0092684096 0.039004157 0.079854174 -334.19777 0 492500 -334.19777 -334.19777 0.058607846 0.089983963 0.057983673 0.027855903 -334.19777 0 492600 -334.19777 -334.19777 0.0011871556 0.000274073 0.0019770242 0.0013103696 -334.19777 0 492700 -334.19777 -334.19777 -0.00038243575 -0.0014911461 0.00064659711 -0.00030275826 -334.19777 0 492800 -334.19777 -334.19777 -1.1214524e-08 -1.3019784e-08 -7.0615196e-09 -1.3562269e-08 -334.19777 0 492900 -334.19777 -334.19777 -6.2294009e-09 -4.3614552e-10 -2.1355541e-10 -1.8038502e-08 -334.19777 0 492934 -334.19777 -334.19777 -8.0118436e-10 -2.0470961e-09 -1.5581273e-10 -2.0064423e-10 -334.19777 0 Loop time of 27.4633 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 = -334.194315224 -334.197774046 -334.197774046 Force two-norm initial, final = 0.95439 4.10498e-12 Force max component initial, final = 0.843469 2.44735e-12 Final line search alpha, max atom move = 1 2.44735e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.202 | 25.202 | 25.202 | 0.0 | 91.77 Neigh | 0.57715 | 0.57715 | 0.57715 | 0.0 | 2.10 Comm | 0.485 | 0.485 | 0.485 | 0.0 | 1.77 Output | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.00 Modify | 0.059225 | 0.059225 | 0.059225 | 0.0 | 0.22 Other | | 1.139 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45929 ave 45929 max 45929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45929 Ave neighs/atom = 395.94 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 : 492934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492934 -334.10034 -334.10034 129.40385 -299.54312 19.519424 668.23525 -334.10034 0 493000 -334.10316 -334.10316 -41.726029 -46.004773 -22.944451 -56.228863 -334.10316 0 493100 -334.10321 -334.10321 -3.199379 -2.6864183 -2.7905762 -4.1211425 -334.10321 0 493200 -334.10321 -334.10321 -0.035120787 0.092287515 -0.090246948 -0.10740293 -334.10321 0 493300 -334.10321 -334.10321 -0.054440583 -0.042806962 -0.067014885 -0.053499903 -334.10321 0 493400 -334.10321 -334.10321 -0.0042947707 0.0027937379 -0.0031673059 -0.012510744 -334.10321 0 493500 -334.10321 -334.10321 -0.0075918465 0.014343635 0.019775962 -0.056895136 -334.10321 0 493600 -334.10321 -334.10321 -0.00038005316 -0.00092206887 -0.00080846117 0.00059037057 -334.10321 0 493700 -334.10321 -334.10321 6.578987e-07 -6.2914407e-08 -1.2714909e-06 3.3081014e-06 -334.10321 0 493719 -334.10321 -334.10321 -3.2929838e-08 8.2594169e-08 -8.5685439e-08 -9.5698243e-08 -334.10321 0 Loop time of 22.483 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.100341711 -334.103207303 -334.103207303 Force two-norm initial, final = 0.903631 1.91735e-10 Force max component initial, final = 0.79869 1.14365e-10 Final line search alpha, max atom move = 1 1.14365e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.298 | 20.298 | 20.298 | 0.0 | 90.28 Neigh | 0.53647 | 0.53647 | 0.53647 | 0.0 | 2.39 Comm | 0.53173 | 0.53173 | 0.53173 | 0.0 | 2.37 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.0018818 | 0.0018818 | 0.0018818 | 0.0 | 0.01 Other | | 1.115 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45898 ave 45898 max 45898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45898 Ave neighs/atom = 395.672 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 : 493719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493719 -334.02028 -334.02028 113.36107 -254.74347 21.838851 572.98782 -334.02028 0 493800 -334.02235 -334.02235 6.4632501 5.7071306 30.208401 -16.525782 -334.02235 0 493900 -334.02237 -334.02237 -0.48711712 -1.4160359 0.87785234 -0.92316778 -334.02237 0 494000 -334.02237 -334.02237 -1.2847374 -0.71475073 -2.2769406 -0.86252094 -334.02237 0 494100 -334.02237 -334.02237 0.017092505 -0.051678912 0.30405038 -0.20109395 -334.02237 0 494200 -334.02237 -334.02237 -0.070532721 -0.12517122 -0.0054473506 -0.080979591 -334.02237 0 494300 -334.02237 -334.02237 -0.009292151 -0.011901806 -0.0048050715 -0.011169576 -334.02237 0 494400 -334.02237 -334.02237 -0.0025372979 0.0059735662 -0.011210658 -0.0023748019 -334.02237 0 494500 -334.02237 -334.02237 0.00072066301 0.00075994353 -0.00029158523 0.0016936307 -334.02237 0 494600 -334.02237 -334.02237 -1.5015211e-07 -3.1412373e-07 -2.0773908e-07 7.1406484e-08 -334.02237 0 494613 -334.02237 -334.02237 -1.0136737e-07 -1.456609e-07 1.1969543e-09 -1.5963815e-07 -334.02237 0 Loop time of 25.4638 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 = -334.020275534 -334.022370212 -334.022370212 Force two-norm initial, final = 0.774015 2.59039e-10 Force max component initial, final = 0.685001 1.90825e-10 Final line search alpha, max atom move = 1 1.90825e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.473 | 23.473 | 23.473 | 0.0 | 92.18 Neigh | 0.35094 | 0.35094 | 0.35094 | 0.0 | 1.38 Comm | 0.54063 | 0.54063 | 0.54063 | 0.0 | 2.12 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.022665 | 0.022665 | 0.022665 | 0.0 | 0.09 Other | | 1.076 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45852 ave 45852 max 45852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45852 Ave neighs/atom = 395.276 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 : 494613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494613 -333.95663 -333.95663 81.538895 -217.58865 15.99422 446.21112 -333.95663 0 494700 -333.95792 -333.95792 3.5209443 -7.7040433 8.9870588 9.2798175 -333.95792 0 494800 -333.95793 -333.95793 1.3935573 2.9642101 1.2938844 -0.077422681 -333.95793 0 494900 -333.95793 -333.95793 -0.38500019 0.11010236 -0.2750608 -0.99004214 -333.95793 0 495000 -333.95793 -333.95793 -0.090969729 -0.062297543 -0.17909438 -0.031517262 -333.95793 0 495100 -333.95793 -333.95793 -0.0077204478 0.012033608 -0.0085413081 -0.026653643 -333.95793 0 495200 -333.95793 -333.95793 0.0005745305 0.0010094283 0.0042002901 -0.003486127 -333.95793 0 495249 -333.95793 -333.95793 -0.0031910726 -0.0033330428 -0.0024093963 -0.0038307788 -333.95793 0 Loop time of 18.3284 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 = -333.956627525 -333.957928717 -333.957928717 Force two-norm initial, final = 0.612929 6.91632e-06 Force max component initial, final = 0.533548 4.58019e-06 Final line search alpha, max atom move = 1 4.58019e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.6 | 16.6 | 16.6 | 0.0 | 90.57 Neigh | 0.34823 | 0.34823 | 0.34823 | 0.0 | 1.90 Comm | 0.32141 | 0.32141 | 0.32141 | 0.0 | 1.75 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.01 Other | | 1.057 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45840 ave 45840 max 45840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45840 Ave neighs/atom = 395.172 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 : 495249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495249 -333.91112 -333.91112 55.677675 -161.38368 10.172545 318.24416 -333.91112 0 495300 -333.91177 -333.91177 -13.353105 -22.605194 6.0676553 -23.521776 -333.91177 0 495400 -333.91178 -333.91178 -1.426986 -2.4699495 -0.73411502 -1.0768936 -333.91178 0 495500 -333.91179 -333.91179 -0.024636232 -0.24922561 0.34375274 -0.16843582 -333.91179 0 495600 -333.91179 -333.91179 0.0067453371 -0.0023903688 0.0014877623 0.021138618 -333.91179 0 495632 -333.91179 -333.91179 -0.020638142 -0.016772205 -0.024431806 -0.020710415 -333.91179 0 Loop time of 11.0561 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.911122082 -333.911785061 -333.911785061 Force two-norm initial, final = 0.440482 4.4363e-05 Force max component initial, final = 0.380592 2.92199e-05 Final line search alpha, max atom move = 1 2.92199e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.172 | 10.172 | 10.172 | 0.0 | 92.00 Neigh | 0.26777 | 0.26777 | 0.26777 | 0.0 | 2.42 Comm | 0.18888 | 0.18888 | 0.18888 | 0.0 | 1.71 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.01 Other | | 0.4268 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45840 ave 45840 max 45840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45840 Ave neighs/atom = 395.172 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 : 495632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495632 -333.88483 -333.88483 30.176695 -98.333297 4.9107828 183.9526 -333.88483 0 495700 -333.88506 -333.88506 -0.2339452 0.67793208 2.0209385 -3.4007062 -333.88506 0 495800 -333.88506 -333.88506 -0.26229859 -0.029322193 -0.66702316 -0.09055043 -333.88506 0 495900 -333.88506 -333.88506 0.031115495 -0.7661102 -0.14204729 1.001504 -333.88506 0 496000 -333.88506 -333.88506 0.0029540534 0.027303576 -0.021347685 0.0029062688 -333.88506 0 496098 -333.88506 -333.88506 -2.0342255e-05 0.00010523818 7.1142834e-05 -0.00023740778 -333.88506 0 Loop time of 13.3028 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 = -333.884834094 -333.885059971 -333.885059971 Force two-norm initial, final = 0.257385 3.4703e-07 Force max component initial, final = 0.220013 2.83936e-07 Final line search alpha, max atom move = 1 2.83936e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.188 | 12.188 | 12.188 | 0.0 | 91.62 Neigh | 0.15547 | 0.15547 | 0.15547 | 0.0 | 1.17 Comm | 0.25536 | 0.25536 | 0.25536 | 0.0 | 1.92 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.037741 | 0.037741 | 0.037741 | 0.0 | 0.28 Other | | 0.6663 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45868 ave 45868 max 45868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45868 Ave neighs/atom = 395.414 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 : 496098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496098 -333.87842 -333.87842 2.1827418 -28.97326 -1.3668596 36.888345 -333.87842 0 496100 -333.87842 -333.87842 19.588017 38.151148 -3.2807463 23.89365 -333.87842 0 496200 -333.87844 -333.87844 0.11038116 -0.27233195 0.21855291 0.3849225 -333.87844 0 496300 -333.87844 -333.87844 -0.0044565763 0.014095267 -0.015223708 -0.012241289 -333.87844 0 496400 -333.87844 -333.87844 -0.00039211118 -0.0003833085 -0.0029583326 0.0021653076 -333.87844 0 496500 -333.87844 -333.87844 -6.8762354e-07 -5.1441667e-05 4.6944335e-05 2.4344623e-06 -333.87844 0 496600 -333.87844 -333.87844 -9.1102273e-08 1.1430242e-07 -1.2174612e-07 -2.6586312e-07 -333.87844 0 496692 -333.87844 -333.87844 -2.8212071e-09 -2.7884348e-09 -6.2858543e-09 6.1066769e-10 -333.87844 0 Loop time of 16.7253 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 = -333.878416273 -333.878438991 -333.878438991 Force two-norm initial, final = 0.0595157 1.12121e-11 Force max component initial, final = 0.044122 7.51849e-12 Final line search alpha, max atom move = 1 7.51849e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.544 | 15.544 | 15.544 | 0.0 | 92.94 Neigh | 0.065154 | 0.065154 | 0.065154 | 0.0 | 0.39 Comm | 0.32872 | 0.32872 | 0.32872 | 0.0 | 1.97 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 0.01 Other | | 0.7853 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45888 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45888 Ave neighs/atom = 395.586 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 : 496692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496692 -333.89212 -333.89212 -14.100599 47.878238 4.7020712 -94.882107 -333.89212 0 496700 -333.89216 -333.89216 3.9157251 13.135991 -10.521054 9.1322379 -333.89216 0 496800 -333.89219 -333.89219 0.067713873 -0.46603656 0.76884073 -0.099662553 -333.89219 0 496900 -333.89219 -333.89219 -0.35661841 0.32550274 -0.72896843 -0.66638952 -333.89219 0 497000 -333.89219 -333.89219 0.010777547 0.0063926768 -0.12270508 0.14864505 -333.89219 0 497100 -333.89219 -333.89219 -0.0089936468 -0.018493629 -0.0083827156 -0.0001045957 -333.89219 0 497143 -333.89219 -333.89219 -0.01261207 -0.018648405 -0.0095965251 -0.0095912814 -333.89219 0 Loop time of 12.8286 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 = -333.892118784 -333.892186988 -333.892186988 Force two-norm initial, final = 0.131799 3.6605e-05 Force max component initial, final = 0.113489 2.23042e-05 Final line search alpha, max atom move = 1 2.23042e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.628 | 11.628 | 11.628 | 0.0 | 90.64 Neigh | 0.19269 | 0.19269 | 0.19269 | 0.0 | 1.50 Comm | 0.26592 | 0.26592 | 0.26592 | 0.0 | 2.07 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.01 Other | | 0.7404 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45908 ave 45908 max 45908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45908 Ave neighs/atom = 395.759 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497143 -333.92568 -333.92568 -48.679031 103.64339 -8.2779984 -241.40248 -333.92568 0 497200 -333.92603 -333.92603 -9.8456934 -7.5294448 -6.8605925 -15.147043 -333.92603 0 497300 -333.92604 -333.92604 -1.0943758 -3.9217142 2.2034532 -1.5648664 -333.92604 0 497400 -333.92604 -333.92604 0.11124372 1.1380216 -0.047789723 -0.75650075 -333.92604 0 497500 -333.92604 -333.92604 0.0039858706 -0.0060890864 0.025204508 -0.0071578096 -333.92604 0 497600 -333.92604 -333.92604 -6.2760642e-07 1.2254224e-05 -1.0691919e-05 -3.445124e-06 -333.92604 0 497700 -333.92604 -333.92604 -1.4676682e-08 -1.1254596e-08 2.0307297e-09 -3.4806178e-08 -333.92604 0 497800 -333.92604 -333.92604 2.8693501e-09 -5.3182437e-09 -1.7926762e-10 1.4105562e-08 -333.92604 0 497835 -333.92604 -333.92604 -5.2054098e-09 -8.5504842e-09 -9.287343e-09 2.2215979e-09 -333.92604 0 Loop time of 20.1539 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.925675328 -333.92604458 -333.92604458 Force two-norm initial, final = 0.324111 1.64327e-11 Force max component initial, final = 0.288735 1.11077e-11 Final line search alpha, max atom move = 1 1.11077e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.13 | 18.13 | 18.13 | 0.0 | 89.96 Neigh | 0.72742 | 0.72742 | 0.72742 | 0.0 | 3.61 Comm | 0.33105 | 0.33105 | 0.33105 | 0.0 | 1.64 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.01 Other | | 0.9638 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45921 ave 45921 max 45921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45921 Ave neighs/atom = 395.871 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 : 497835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497835 -333.97807 -333.97807 -67.373246 174.02432 -15.253194 -360.89087 -333.97807 0 497900 -333.97892 -333.97892 -11.121028 -18.140042 10.824112 -26.047154 -333.97892 0 498000 -333.97894 -333.97894 -1.5914403 -2.5407594 0.10877961 -2.342341 -333.97894 0 498100 -333.97894 -333.97894 -0.98373412 -0.59773858 -1.5386399 -0.81482383 -333.97894 0 498200 -333.97894 -333.97894 -0.079457255 0.31754544 0.042743682 -0.59866089 -333.97894 0 498300 -333.97894 -333.97894 0.0031612311 -0.0046364895 -0.027507661 0.041627844 -333.97894 0 498324 -333.97894 -333.97894 0.00083335777 0.0080001968 0.0040631388 -0.0095632624 -333.97894 0 Loop time of 14.1507 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.978068819 -333.978937568 -333.978937568 Force two-norm initial, final = 0.494562 2.66959e-05 Force max component initial, final = 0.431615 1.14382e-05 Final line search alpha, max atom move = 1 1.14382e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.715 | 12.715 | 12.715 | 0.0 | 89.86 Neigh | 0.46488 | 0.46488 | 0.46488 | 0.0 | 3.29 Comm | 0.23971 | 0.23971 | 0.23971 | 0.0 | 1.69 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.01 Other | | 0.7295 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45958 ave 45958 max 45958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45958 Ave neighs/atom = 396.19 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498324 -334.04794 -334.04794 -97.64877 216.01041 -24.729048 -484.22767 -334.04794 0 498400 -334.04945 -334.04945 -8.3296679 -11.375869 8.9874067 -22.600541 -334.04945 0 498500 -334.0495 -334.0495 3.4863289 0.61633337 10.680574 -0.83792018 -334.0495 0 498600 -334.04951 -334.04951 -0.19404046 -0.9167061 -0.58852242 0.92310714 -334.04951 0 498700 -334.04951 -334.04951 -0.13617762 -0.53439867 0.094100405 0.031765397 -334.04951 0 498800 -334.04951 -334.04951 -0.011437207 0.021445563 -0.018945525 -0.03681166 -334.04951 0 498900 -334.04951 -334.04951 -0.046222604 -0.062305971 -0.057111935 -0.019249908 -334.04951 0 499000 -334.04951 -334.04951 0.0067446532 0.033552325 -0.04179055 0.028472184 -334.04951 0 499100 -334.04951 -334.04951 0.002138015 0.0018220189 0.0062938208 -0.0017017946 -334.04951 0 499200 -334.04951 -334.04951 0.0018267419 -0.0029603357 0.0057511131 0.0026894483 -334.04951 0 499252 -334.04951 -334.04951 -2.2854928e-05 5.5001088e-05 -6.672436e-05 -5.6841512e-05 -334.04951 0 Loop time of 27.4251 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 = -334.047939411 -334.049507397 -334.049507397 Force two-norm initial, final = 0.65467 2.3528e-07 Force max component initial, final = 0.57905 7.97818e-08 Final line search alpha, max atom move = 1 7.97818e-08 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.99 | 23.99 | 23.99 | 0.0 | 87.48 Neigh | 1.7682 | 1.7682 | 1.7682 | 0.0 | 6.45 Comm | 0.61616 | 0.61616 | 0.61616 | 0.0 | 2.25 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.0020049 | 0.0020049 | 0.0020049 | 0.0 | 0.01 Other | | 1.048 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45961 ave 45961 max 45961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45961 Ave neighs/atom = 396.216 Neighbor list builds = 179 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 : 499252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499252 -334.13357 -334.13357 -120.49739 260.82678 -32.056433 -590.26253 -334.13357 0 499300 -334.13576 -334.13576 7.5244086 13.175847 1.6497952 7.7475837 -334.13576 0 499400 -334.13588 -334.13588 -4.5714628 -3.1776032 -8.2773355 -2.2594496 -334.13588 0 499500 -334.13588 -334.13588 -1.1837527 -0.83979721 -3.248611 0.53715018 -334.13588 0 499600 -334.13588 -334.13588 0.60430061 1.4527189 0.3739517 -0.01376873 -334.13588 0 499700 -334.13588 -334.13588 0.056448626 0.056637864 0.044178319 0.068529695 -334.13588 0 499800 -334.13588 -334.13588 0.0027136438 0.0019451131 0.040637512 -0.034441694 -334.13588 0 499900 -334.13588 -334.13588 -0.0033662275 -0.0017157063 -0.0050462028 -0.0033367735 -334.13588 0 499949 -334.13588 -334.13588 -1.3330509e-05 6.0544288e-05 0.00020685098 -0.00030738679 -334.13588 0 Loop time of 19.9497 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 = -334.133569994 -334.135883515 -334.135883515 Force two-norm initial, final = 0.796467 8.44736e-07 Force max component initial, final = 0.705723 3.67556e-07 Final line search alpha, max atom move = 1 3.67556e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.885 | 17.885 | 17.885 | 0.0 | 89.65 Neigh | 0.51842 | 0.51842 | 0.51842 | 0.0 | 2.60 Comm | 0.58979 | 0.58979 | 0.58979 | 0.0 | 2.96 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.01 Other | | 0.9546 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45996 ave 45996 max 45996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45996 Ave neighs/atom = 396.517 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 : 499949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499949 -334.23191 -334.23191 -130.34965 297.05646 -28.065798 -660.03962 -334.23191 0 500000 -334.2348 -334.2348 13.055555 34.26597 -7.9143641 12.815058 -334.2348 0 500100 -334.23492 -334.23492 0.044540294 0.28141153 3.9222319 -4.0700226 -334.23492 0 500200 -334.23493 -334.23493 -1.158384 1.203522 -3.2840194 -1.3946547 -334.23493 0 500300 -334.23493 -334.23493 -0.15998958 0.012783915 -0.17383277 -0.31891987 -334.23493 0 500400 -334.23493 -334.23493 0.02332975 0.29544431 -0.099714536 -0.12574052 -334.23493 0 500500 -334.23493 -334.23493 0.000433547 -0.0024485022 0.0013696328 0.0023795105 -334.23493 0 500529 -334.23493 -334.23493 -0.00033097653 -0.001613915 0.0041254809 -0.0035044955 -334.23493 0 Loop time of 17.2866 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.231907198 -334.23492773 -334.23492773 Force two-norm initial, final = 0.893478 6.9152e-06 Force max component initial, final = 0.788983 4.93078e-06 Final line search alpha, max atom move = 1 4.93078e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.279 | 15.279 | 15.279 | 0.0 | 88.39 Neigh | 0.90654 | 0.90654 | 0.90654 | 0.0 | 5.24 Comm | 0.25561 | 0.25561 | 0.25561 | 0.0 | 1.48 Output | 0.020644 | 0.020644 | 0.020644 | 0.0 | 0.12 Modify | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.01 Other | | 0.8235 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46008 ave 46008 max 46008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46008 Ave neighs/atom = 396.621 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 : 500529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500529 -334.33883 -334.33883 -129.33018 314.60132 -14.653869 -687.938 -334.33883 0 500600 -334.34218 -334.34218 12.894001 15.296694 26.606147 -3.2208397 -334.34218 0 500700 -334.34227 -334.34227 0.55632691 1.021873 -0.92108775 1.5681955 -334.34227 0 500800 -334.34227 -334.34227 -0.43429298 -0.43822626 -0.21804537 -0.64660731 -334.34227 0 500900 -334.34227 -334.34227 0.18257413 0.31161297 0.19408218 0.04202725 -334.34227 0 500996 -334.34227 -334.34227 0.0092620123 0.012970239 0.011044871 0.0037709269 -334.34227 0 Loop time of 13.9748 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.338826656 -334.342269339 -334.342269339 Force two-norm initial, final = 0.934619 2.09131e-05 Force max component initial, final = 0.822143 1.54928e-05 Final line search alpha, max atom move = 1 1.54928e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.635 | 12.635 | 12.635 | 0.0 | 90.41 Neigh | 0.40212 | 0.40212 | 0.40212 | 0.0 | 2.88 Comm | 0.24927 | 0.24927 | 0.24927 | 0.0 | 1.78 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.01 Other | | 0.6873 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46051 ave 46051 max 46051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46051 Ave neighs/atom = 396.991 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500996 -334.44911 -334.44911 -132.3664 304.52628 -4.749041 -696.87644 -334.44911 0 501000 -334.45131 -334.45131 357.70443 438.67115 294.30416 340.138 -334.45131 0 501100 -334.45275 -334.45275 -16.1496 -37.769795 -11.382345 0.70334169 -334.45275 0 501200 -334.4528 -334.4528 -2.9847539 0.19155308 -4.2725692 -4.8732456 -334.4528 0 501300 -334.4528 -334.4528 -0.57788675 1.2343645 -0.29360993 -2.6744148 -334.4528 0 501400 -334.4528 -334.4528 -0.040221792 -0.069044211 0.055652271 -0.10727343 -334.4528 0 501500 -334.4528 -334.4528 -0.0079450767 -0.012761522 0.0021634994 -0.013237208 -334.4528 0 501600 -334.4528 -334.4528 -0.00057766631 -0.0019855677 -0.00050376504 0.00075633383 -334.4528 0 501700 -334.4528 -334.4528 -3.9995328e-06 -0.00011720532 0.00019667686 -9.1470138e-05 -334.4528 0 501716 -334.4528 -334.4528 -3.0138402e-06 0.00026770477 0.00012905696 -0.00040580325 -334.4528 0 Loop time of 21.2399 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 = -334.449108334 -334.452802107 -334.452802107 Force two-norm initial, final = 0.940266 6.028e-07 Force max component initial, final = 0.832639 4.84957e-07 Final line search alpha, max atom move = 1 4.84957e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.781 | 18.781 | 18.781 | 0.0 | 88.42 Neigh | 0.84203 | 0.84203 | 0.84203 | 0.0 | 3.96 Comm | 0.57256 | 0.57256 | 0.57256 | 0.0 | 2.70 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0016456 | 0.0016456 | 0.0016456 | 0.0 | 0.01 Other | | 1.043 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46077 ave 46077 max 46077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46077 Ave neighs/atom = 397.216 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501716 -334.55647 -334.55647 -127.30491 272.72973 13.133637 -667.77809 -334.55647 0 501800 -334.55987 -334.55987 -4.5692756 -2.2337143 -7.1049882 -4.3691245 -334.55987 0 501900 -334.55996 -334.55996 2.1109114 -1.812135 1.7818082 6.3630609 -334.55996 0 502000 -334.55996 -334.55996 0.4964043 1.3527332 -0.11096903 0.24744875 -334.55996 0 502100 -334.55996 -334.55996 0.14278984 0.084848278 0.14136702 0.20215423 -334.55996 0 502200 -334.55996 -334.55996 1.8875745e-05 0.00067204294 -0.0003060607 -0.00030935501 -334.55996 0 502274 -334.55996 -334.55996 1.9662211e-05 2.4219628e-05 2.2577146e-05 1.2189859e-05 -334.55996 0 Loop time of 16.6076 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.556472971 -334.559964804 -334.559964804 Force two-norm initial, final = 0.892996 4.61422e-08 Force max component initial, final = 0.797678 2.89166e-08 Final line search alpha, max atom move = 1 2.89166e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.724 | 14.724 | 14.724 | 0.0 | 88.66 Neigh | 0.75387 | 0.75387 | 0.75387 | 0.0 | 4.54 Comm | 0.29429 | 0.29429 | 0.29429 | 0.0 | 1.77 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0012627 | 0.0012627 | 0.0012627 | 0.0 | 0.01 Other | | 0.834 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46089 ave 46089 max 46089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46089 Ave neighs/atom = 397.319 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 : 502274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502274 -334.65373 -334.65373 -115.83356 228.72893 32.44369 -608.67331 -334.65373 0 502300 -334.65608 -334.65608 -31.161967 6.7224548 -59.647691 -40.560665 -334.65608 0 502400 -334.65651 -334.65651 -13.630247 -6.7388984 -4.5475465 -29.604295 -334.65651 0 502500 -334.65654 -334.65654 -2.5711865 -1.6514692 -3.2623891 -2.7997013 -334.65654 0 502600 -334.65654 -334.65654 -3.154516 -4.3624484 -2.172553 -2.9285467 -334.65654 0 502700 -334.65654 -334.65654 0.15762313 0.42990919 0.15498264 -0.11202243 -334.65654 0 502800 -334.65654 -334.65654 -0.12003404 0.36353192 -0.19931589 -0.52431815 -334.65654 0 502900 -334.65654 -334.65654 0.0060882644 0.021510875 -0.071147001 0.067900919 -334.65654 0 503000 -334.65654 -334.65654 0.11294691 0.13092605 0.071354533 0.13656015 -334.65654 0 503100 -334.65654 -334.65654 0.00062157558 0.0012770706 0.0025214485 -0.0019337924 -334.65654 0 503200 -334.65654 -334.65654 2.1721671e-05 -0.00021561468 3.2875717e-05 0.00024790397 -334.65654 0 503262 -334.65654 -334.65654 1.3034273e-05 -1.6755004e-07 -2.4873529e-05 6.4143898e-05 -334.65654 0 Loop time of 29.051 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 = -334.653725703 -334.656542398 -334.656542398 Force two-norm initial, final = 0.805536 8.40192e-08 Force max component initial, final = 0.726916 7.66201e-08 Final line search alpha, max atom move = 1 7.66201e-08 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.107 | 26.107 | 26.107 | 0.0 | 89.87 Neigh | 1.1013 | 1.1013 | 1.1013 | 0.0 | 3.79 Comm | 0.45842 | 0.45842 | 0.45842 | 0.0 | 1.58 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Modify | 0.022721 | 0.022721 | 0.022721 | 0.0 | 0.08 Other | | 1.361 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46097 ave 46097 max 46097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46097 Ave neighs/atom = 397.388 Neighbor list builds = 136 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 : 503262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503262 -334.73328 -334.73328 -95.737055 145.72568 54.51844 -487.45529 -334.73328 0 503300 -334.73494 -334.73494 -5.884278 42.73716 -12.950525 -47.439469 -334.73494 0 503400 -334.73515 -334.73515 -3.2192611 -8.6508818 -7.4206613 6.4137597 -334.73515 0 503500 -334.73515 -334.73515 -0.25707401 -0.51072769 -0.82701223 0.56651791 -334.73515 0 503600 -334.73516 -334.73516 -1.1681523 -0.90710539 -2.417773 -0.17957863 -334.73516 0 503700 -334.73516 -334.73516 0.018315371 0.013864663 0.027836493 0.013244957 -334.73516 0 503800 -334.73516 -334.73516 0.00013134519 2.3594699e-06 -0.00038394227 0.00077561836 -334.73516 0 503900 -334.73516 -334.73516 -1.9011115e-05 -1.9587385e-05 -2.5981105e-05 -1.1464855e-05 -334.73516 0 504000 -334.73516 -334.73516 4.2945861e-09 -8.0569505e-08 1.1052066e-07 -1.7067392e-08 -334.73516 0 504100 -334.73516 -334.73516 -1.217535e-09 4.1984299e-10 5.8695044e-10 -4.6593983e-09 -334.73516 0 504128 -334.73516 -334.73516 1.0878088e-08 2.4884981e-08 1.0049206e-08 -2.2999232e-09 -334.73516 0 Loop time of 25.2373 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.733278701 -334.735155612 -334.735155612 Force two-norm initial, final = 0.634747 3.2955e-11 Force max component initial, final = 0.582045 2.97045e-11 Final line search alpha, max atom move = 1 2.97045e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.577 | 22.577 | 22.577 | 0.0 | 89.46 Neigh | 0.92515 | 0.92515 | 0.92515 | 0.0 | 3.67 Comm | 0.55844 | 0.55844 | 0.55844 | 0.0 | 2.21 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.0019319 | 0.0019319 | 0.0019319 | 0.0 | 0.01 Other | | 1.174 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 397.552 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 : 504128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504128 -334.78855 -334.78855 -57.843554 66.94441 86.581759 -327.05683 -334.78855 0 504200 -334.78941 -334.78941 9.5100709 2.8088073 10.683081 15.038324 -334.78941 0 504300 -334.78943 -334.78943 1.21787 1.8673223 -0.019894709 1.8061824 -334.78943 0 504400 -334.78943 -334.78943 0.62865234 -0.73355679 1.2781482 1.3413657 -334.78943 0 504500 -334.78943 -334.78943 -0.10809387 -0.89077785 0.20993683 0.35655941 -334.78943 0 504600 -334.78943 -334.78943 0.011970186 0.0044794838 0.045695038 -0.014263963 -334.78943 0 504700 -334.78943 -334.78943 6.4760215e-05 0.00017075403 0.00026349577 -0.00023996915 -334.78943 0 504735 -334.78943 -334.78943 -1.2099487e-05 -2.7229997e-05 5.9897232e-05 -6.8965696e-05 -334.78943 0 Loop time of 17.7897 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 = -334.788549901 -334.789433284 -334.789433284 Force two-norm initial, final = 0.428686 2.34568e-07 Force max component initial, final = 0.390465 8.23468e-08 Final line search alpha, max atom move = 1 8.23468e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.199 | 16.199 | 16.199 | 0.0 | 91.06 Neigh | 0.42011 | 0.42011 | 0.42011 | 0.0 | 2.36 Comm | 0.31185 | 0.31185 | 0.31185 | 0.0 | 1.75 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.01 Other | | 0.857 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 504735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504735 -334.81516 -334.81516 -21.963565 -26.704645 116.38423 -155.57028 -334.81516 0 504800 -334.81537 -334.81537 -3.0793646 -8.9862166 -11.70267 11.450793 -334.81537 0 504900 -334.81538 -334.81538 -0.22285318 1.0446978 -0.88328766 -0.82996966 -334.81538 0 505000 -334.81538 -334.81538 0.13388468 0.72189918 -0.27275817 -0.047486974 -334.81538 0 505100 -334.81538 -334.81538 -1.5288823 -1.3968634 -1.1381104 -2.0516731 -334.81538 0 505200 -334.81538 -334.81538 -0.032920591 -0.0052188071 0.00076271652 -0.094305683 -334.81538 0 505300 -334.81538 -334.81538 -0.088068808 -0.098008539 -0.36409091 0.19789303 -334.81538 0 505400 -334.81538 -334.81538 -0.01522887 0.081922035 -0.034405926 -0.093202718 -334.81538 0 505488 -334.81538 -334.81538 -0.0056792089 -0.0061083326 -0.0044730436 -0.0064562506 -334.81538 0 Loop time of 21.5373 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.815156327 -334.81537589 -334.81537589 Force two-norm initial, final = 0.241402 1.22792e-05 Force max component initial, final = 0.185716 7.70783e-06 Final line search alpha, max atom move = 1 7.70783e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.604 | 19.604 | 19.604 | 0.0 | 91.02 Neigh | 0.37525 | 0.37525 | 0.37525 | 0.0 | 1.74 Comm | 0.35653 | 0.35653 | 0.35653 | 0.0 | 1.66 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0016451 | 0.0016451 | 0.0016451 | 0.0 | 0.01 Other | | 1.2 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46094 ave 46094 max 46094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46094 Ave neighs/atom = 397.362 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 : 505488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505488 -334.81216 -334.81216 4.7105518 -147.6928 137.80965 24.014806 -334.81216 0 505500 -334.8122 -334.8122 1.0726201 0.057779756 -0.44231686 3.6023975 -334.8122 0 505600 -334.81221 -334.81221 -2.4481599 -2.5016828 -1.7306163 -3.1121807 -334.81221 0 505700 -334.81221 -334.81221 -1.1503246 0.12525588 -1.3349911 -2.2412384 -334.81221 0 505800 -334.81221 -334.81221 -0.24788544 -0.30047275 1.2164308 -1.6596143 -334.81221 0 505900 -334.81221 -334.81221 -0.042395397 -0.017857359 -0.04658801 -0.062740822 -334.81221 0 506000 -334.81221 -334.81221 -0.00159263 0.0041182718 -0.0053558819 -0.00354028 -334.81221 0 506100 -334.81221 -334.81221 -0.0026028514 -0.0016094222 -0.0026736027 -0.0035255293 -334.81221 0 506140 -334.81221 -334.81221 -2.2913463e-06 0.00083281932 0.0016194225 -0.0024591158 -334.81221 0 Loop time of 18.2827 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 = -334.812160239 -334.812210188 -334.812210188 Force two-norm initial, final = 0.243624 3.78619e-06 Force max component initial, final = 0.176306 2.9355e-06 Final line search alpha, max atom move = 1 2.9355e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.053 | 17.053 | 17.053 | 0.0 | 93.27 Neigh | 0.038073 | 0.038073 | 0.038073 | 0.0 | 0.21 Comm | 0.32048 | 0.32048 | 0.32048 | 0.0 | 1.75 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.001425 | 0.001425 | 0.001425 | 0.0 | 0.01 Other | | 0.8698 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 506140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506140 -334.78191 -334.78191 36.204872 -240.39766 148.346 200.66628 -334.78191 0 506200 -334.78227 -334.78227 -11.033255 -8.189554 -16.438403 -8.4718082 -334.78227 0 506300 -334.78227 -334.78227 -0.48588319 -0.26447902 -0.67941828 -0.51375226 -334.78227 0 506400 -334.78227 -334.78227 0.065112283 0.062260905 0.102155 0.030920943 -334.78227 0 506500 -334.78227 -334.78227 -0.00022005565 -0.00068104132 -0.00018820733 0.00020908172 -334.78227 0 506600 -334.78227 -334.78227 -5.1982359e-05 -4.974964e-05 -5.593177e-05 -5.0265668e-05 -334.78227 0 506604 -334.78227 -334.78227 -1.2362806e-06 -2.6487766e-06 -2.5437567e-06 1.4836916e-06 -334.78227 0 Loop time of 13.2693 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 = -334.781912975 -334.782273923 -334.782273923 Force two-norm initial, final = 0.419655 1.11323e-08 Force max component initial, final = 0.286975 3.16291e-09 Final line search alpha, max atom move = 1 3.16291e-09 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.24 | 12.24 | 12.24 | 0.0 | 92.24 Neigh | 0.20178 | 0.20178 | 0.20178 | 0.0 | 1.52 Comm | 0.14175 | 0.14175 | 0.14175 | 0.0 | 1.07 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.01 Other | | 0.6849 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506604 -334.72967 -334.72967 70.89501 -298.2708 166.70467 344.25116 -334.72967 0 506700 -334.73061 -334.73061 -3.2599137 -13.226975 2.9409136 0.50632 -334.73061 0 506800 -334.73062 -334.73062 -0.46525807 1.3113219 -1.3398553 -1.3672409 -334.73062 0 506900 -334.73062 -334.73062 0.67593851 0.7668864 1.2976572 -0.036728099 -334.73062 0 507000 -334.73062 -334.73062 -0.020280145 0.0068431499 0.13704328 -0.20472686 -334.73062 0 507100 -334.73062 -334.73062 0.0021890427 0.00068904108 0.0027777863 0.0031003006 -334.73062 0 507140 -334.73062 -334.73062 0.00011313894 -0.00092729342 -0.00080048286 0.0020671931 -334.73062 0 Loop time of 15.5625 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.729670397 -334.730620359 -334.730620359 Force two-norm initial, final = 0.59116 2.88733e-06 Force max component initial, final = 0.410971 2.46755e-06 Final line search alpha, max atom move = 1 2.46755e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.184 | 14.184 | 14.184 | 0.0 | 91.14 Neigh | 0.54548 | 0.54548 | 0.54548 | 0.0 | 3.51 Comm | 0.23091 | 0.23091 | 0.23091 | 0.0 | 1.48 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.017442 | 0.017442 | 0.017442 | 0.0 | 0.11 Other | | 0.5845 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46075 ave 46075 max 46075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46075 Ave neighs/atom = 397.198 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507140 -334.66261 -334.66261 87.036354 -342.00354 169.53146 433.58114 -334.66261 0 507200 -334.66405 -334.66405 -2.3624496 -2.9598245 -2.7155782 -1.411946 -334.66405 0 507300 -334.66408 -334.66408 0.48014831 0.86495727 -0.66185389 1.2373415 -334.66408 0 507400 -334.66408 -334.66408 0.24186507 0.29766221 0.29693192 0.13100107 -334.66408 0 507500 -334.66408 -334.66408 -0.026906512 0.12608522 -0.17379933 -0.033005425 -334.66408 0 507600 -334.66408 -334.66408 0.00070119539 0.076533564 -0.11761198 0.043182007 -334.66408 0 507700 -334.66408 -334.66408 3.8029183e-05 0.00011741073 0.00016912573 -0.00017244891 -334.66408 0 507707 -334.66408 -334.66408 0.00019633524 -2.6412155e-05 -5.5430148e-05 0.00067084801 -334.66408 0 Loop time of 16.4653 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.66260623 -334.664081958 -334.664081958 Force two-norm initial, final = 0.706449 1.22803e-06 Force max component initial, final = 0.517668 8.00838e-07 Final line search alpha, max atom move = 1 8.00838e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.145 | 15.145 | 15.145 | 0.0 | 91.98 Neigh | 0.53302 | 0.53302 | 0.53302 | 0.0 | 3.24 Comm | 0.19339 | 0.19339 | 0.19339 | 0.0 | 1.17 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0013015 | 0.0013015 | 0.0013015 | 0.0 | 0.01 Other | | 0.592 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46050 ave 46050 max 46050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46050 Ave neighs/atom = 396.983 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507707 -334.58805 -334.58805 96.114631 -360.8431 164.02591 485.16108 -334.58805 0 507800 -334.58983 -334.58983 -7.2412877 -13.104842 -7.9609831 -0.6580378 -334.58983 0 507900 -334.58984 -334.58984 -0.30406662 0.72061304 -0.62491292 -1.0079 -334.58984 0 508000 -334.58984 -334.58984 -0.09211591 0.16588547 -0.65931459 0.21708139 -334.58984 0 508100 -334.58984 -334.58984 -0.033004237 -0.028022355 -0.039582182 -0.031408174 -334.58984 0 508200 -334.58984 -334.58984 0.002378658 -0.024916061 0.015524717 0.016527317 -334.58984 0 508236 -334.58984 -334.58984 0.00014312065 -0.00026745154 0.00052468849 0.00017212499 -334.58984 0 Loop time of 15.2909 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 = -334.588046133 -334.589836488 -334.589836488 Force two-norm initial, final = 0.76727 2.16663e-06 Force max component initial, final = 0.579324 6.26497e-07 Final line search alpha, max atom move = 1 6.26497e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.037 | 14.037 | 14.037 | 0.0 | 91.80 Neigh | 0.35152 | 0.35152 | 0.35152 | 0.0 | 2.30 Comm | 0.2219 | 0.2219 | 0.2219 | 0.0 | 1.45 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.01 Other | | 0.6788 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46038 ave 46038 max 46038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46038 Ave neighs/atom = 396.879 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 : 508236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508236 -334.51297 -334.51297 96.189222 -350.66237 143.29964 495.9304 -334.51297 0 508300 -334.51475 -334.51475 1.6103732 3.3909831 3.4010513 -1.9609148 -334.51475 0 508400 -334.51478 -334.51478 -0.10195033 -1.4986755 -0.0864681 1.2792927 -334.51478 0 508500 -334.51478 -334.51478 0.86417549 0.076036163 0.70067261 1.8158177 -334.51478 0 508600 -334.51478 -334.51478 0.29283248 0.10070872 0.5258806 0.25190812 -334.51478 0 508700 -334.51478 -334.51478 0.051325542 0.087527864 0.022756524 0.043692239 -334.51478 0 508734 -334.51478 -334.51478 0.011734302 0.0060920957 0.0073401991 0.021770612 -334.51478 0 Loop time of 14.4045 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 = -334.51297467 -334.514781283 -334.514781283 Force two-norm initial, final = 0.764955 3.12175e-05 Force max component initial, final = 0.592267 2.59958e-05 Final line search alpha, max atom move = 1 2.59958e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.066 | 13.066 | 13.066 | 0.0 | 90.71 Neigh | 0.33038 | 0.33038 | 0.33038 | 0.0 | 2.29 Comm | 0.29662 | 0.29662 | 0.29662 | 0.0 | 2.06 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.017361 | 0.017361 | 0.017361 | 0.0 | 0.12 Other | | 0.6941 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45999 ave 45999 max 45999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45999 Ave neighs/atom = 396.543 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508734 -334.44322 -334.44322 90.212418 -317.48213 123.98587 464.1335 -334.44322 0 508800 -334.44474 -334.44474 8.4573272 -2.386988 -1.083617 28.842587 -334.44474 0 508900 -334.44477 -334.44477 0.16478479 0.24448344 0.34688867 -0.097017724 -334.44477 0 509000 -334.44477 -334.44477 -0.096506629 0.67952853 -0.065480734 -0.90356769 -334.44477 0 509100 -334.44477 -334.44477 -0.0020615952 0.056795327 -0.088346412 0.025366299 -334.44477 0 509200 -334.44477 -334.44477 -0.049840842 -0.061577362 -0.12478367 0.036838509 -334.44477 0 509300 -334.44477 -334.44477 -0.0015282606 0.0010606465 -0.0011211739 -0.0045242544 -334.44477 0 509393 -334.44477 -334.44477 0.00029427436 0.00073377862 0.00038200925 -0.0002329648 -334.44477 0 Loop time of 19.31 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 = -334.44322167 -334.44477466 -334.44477466 Force two-norm initial, final = 0.706342 1.03989e-06 Force max component initial, final = 0.554373 8.76795e-07 Final line search alpha, max atom move = 1 8.76795e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.45 | 17.45 | 17.45 | 0.0 | 90.37 Neigh | 0.58893 | 0.58893 | 0.58893 | 0.0 | 3.05 Comm | 0.30172 | 0.30172 | 0.30172 | 0.0 | 1.56 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.021894 | 0.021894 | 0.021894 | 0.0 | 0.11 Other | | 0.9477 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45787 ave 45787 max 45787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45787 Ave neighs/atom = 394.716 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 : 509393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509393 -334.38323 -334.38323 78.26125 -269.7259 104.10937 400.40028 -334.38323 0 509400 -334.384 -334.384 -19.89196 -101.514 4.0205923 37.817532 -334.384 0 509500 -334.38438 -334.38438 2.1659665 8.4233713 -11.594569 9.669097 -334.38438 0 509600 -334.38438 -334.38438 0.15164371 -0.31431906 -0.27583794 1.0450881 -334.38438 0 509700 -334.38438 -334.38438 0.19590549 0.31731499 0.66663478 -0.39623332 -334.38438 0 509800 -334.38438 -334.38438 0.0044553492 -0.013677465 0.020739332 0.0063041805 -334.38438 0 509895 -334.38438 -334.38438 -0.001297159 -0.0032170748 -0.0063342087 0.0056598063 -334.38438 0 Loop time of 14.4706 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.383230082 -334.384380226 -334.384380226 Force two-norm initial, final = 0.605998 1.19994e-05 Force max component initial, final = 0.478315 7.56689e-06 Final line search alpha, max atom move = 1 7.56689e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.149 | 13.149 | 13.149 | 0.0 | 90.87 Neigh | 0.43476 | 0.43476 | 0.43476 | 0.0 | 3.00 Comm | 0.23967 | 0.23967 | 0.23967 | 0.0 | 1.66 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.021555 | 0.021555 | 0.021555 | 0.0 | 0.15 Other | | 0.6252 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45774 ave 45774 max 45774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45774 Ave neighs/atom = 394.603 Neighbor list builds = 49 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 : 509895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509895 -334.33636 -334.33636 59.963548 -218.42484 77.393249 320.92224 -334.33636 0 509900 -334.33682 -334.33682 -16.410412 5.4657609 -24.294384 -30.402613 -334.33682 0 510000 -334.33707 -334.33707 -3.3372084 -4.4160655 -3.7247678 -1.8707921 -334.33707 0 510100 -334.33707 -334.33707 0.54651769 1.0298409 -0.76289045 1.3726026 -334.33707 0 510200 -334.33707 -334.33707 0.26586234 1.3959991 -1.156982 0.55856993 -334.33707 0 510300 -334.33707 -334.33707 0.060494648 0.02107611 0.125186 0.035221837 -334.33707 0 510400 -334.33707 -334.33707 -0.010465463 -0.0070676564 -0.010033889 -0.014294843 -334.33707 0 510490 -334.33707 -334.33707 -2.604282e-05 0.00031136536 0.0005202029 -0.00090969672 -334.33707 0 Loop time of 17.2415 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 = -334.336359234 -334.337067617 -334.337067617 Force two-norm initial, final = 0.485053 1.42282e-06 Force max component initial, final = 0.383419 1.08676e-06 Final line search alpha, max atom move = 1 1.08676e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.417 | 15.417 | 15.417 | 0.0 | 89.42 Neigh | 0.73027 | 0.73027 | 0.73027 | 0.0 | 4.24 Comm | 0.42438 | 0.42438 | 0.42438 | 0.0 | 2.46 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.00 Modify | 0.0014486 | 0.0014486 | 0.0014486 | 0.0 | 0.01 Other | | 0.6682 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45736 ave 45736 max 45736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45736 Ave neighs/atom = 394.276 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 : 510490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510490 -334.30498 -334.30498 33.143628 -150.80486 49.093006 201.14274 -334.30498 0 510500 -334.30522 -334.30522 1.5721665 4.3825924 -9.1808952 9.5148022 -334.30522 0 510600 -334.30528 -334.30528 1.6230016 1.9917844 0.54324779 2.3339724 -334.30528 0 510700 -334.30528 -334.30528 -0.2196596 -0.45510858 -0.43991287 0.23604264 -334.30528 0 510800 -334.30528 -334.30528 0.26968663 0.44122073 0.20546434 0.16237482 -334.30528 0 510900 -334.30528 -334.30528 0.00038087826 -0.0027030891 0.0035864877 0.00025923621 -334.30528 0 511000 -334.30528 -334.30528 0.00014631772 0.00020494025 7.3206348e-05 0.00016080656 -334.30528 0 511100 -334.30528 -334.30528 -2.7723286e-06 -3.2530103e-06 -2.012045e-06 -3.0519304e-06 -334.30528 0 511200 -334.30528 -334.30528 -8.4910205e-08 -5.6742289e-08 -7.8263868e-08 -1.1972446e-07 -334.30528 0 511300 -334.30528 -334.30528 -8.816886e-09 -1.003405e-08 -1.3032005e-08 -3.3846028e-09 -334.30528 0 511323 -334.30528 -334.30528 -1.5708787e-09 3.3960621e-09 -4.715775e-09 -3.3929231e-09 -334.30528 0 Loop time of 23.5915 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 = -334.304979914 -334.305284335 -334.305284335 Force two-norm initial, final = 0.314396 8.91231e-12 Force max component initial, final = 0.240338 5.6347e-12 Final line search alpha, max atom move = 1 5.6347e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.701 | 21.701 | 21.701 | 0.0 | 91.99 Neigh | 0.27395 | 0.27395 | 0.27395 | 0.0 | 1.16 Comm | 0.41898 | 0.41898 | 0.41898 | 0.0 | 1.78 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.0019722 | 0.0019722 | 0.0019722 | 0.0 | 0.01 Other | | 1.195 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45772 ave 45772 max 45772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45772 Ave neighs/atom = 394.586 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 : 511323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511323 -334.29063 -334.29063 17.654287 -75.302625 16.9463 111.31919 -334.29063 0 511400 -334.29071 -334.29071 -0.98934732 -0.51091215 -2.3052721 -0.15185773 -334.29071 0 511500 -334.29072 -334.29072 0.32640838 0.401931 -0.50187896 1.0791731 -334.29072 0 511600 -334.29072 -334.29072 0.37175506 0.58414827 0.47914809 0.051968809 -334.29072 0 511700 -334.29072 -334.29072 0.13404353 0.19609167 0.62178277 -0.41574385 -334.29072 0 511800 -334.29072 -334.29072 2.5945874e-05 0.0062648513 -0.0059323177 -0.00025469603 -334.29072 0 511827 -334.29072 -334.29072 -0.0013125442 -0.013407593 -0.00031999072 0.0097899514 -334.29072 0 Loop time of 14.3357 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 = -334.290634441 -334.290715997 -334.290715997 Force two-norm initial, final = 0.165536 2.00434e-05 Force max component initial, final = 0.133018 1.60225e-05 Final line search alpha, max atom move = 1 1.60225e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.221 | 13.221 | 13.221 | 0.0 | 92.22 Neigh | 0.067193 | 0.067193 | 0.067193 | 0.0 | 0.47 Comm | 0.29829 | 0.29829 | 0.29829 | 0.0 | 2.08 Output | 0.040953 | 0.040953 | 0.040953 | 0.0 | 0.29 Modify | 0.017428 | 0.017428 | 0.017428 | 0.0 | 0.12 Other | | 0.6913 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45784 ave 45784 max 45784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45784 Ave neighs/atom = 394.69 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 : 511827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511827 -334.29398 -334.29398 -15.729882 2.2049089 -8.3905789 -41.003975 -334.29398 0 511900 -334.29399 -334.29399 -0.47134806 -1.0021371 -1.3771416 0.96523453 -334.29399 0 512000 -334.29399 -334.29399 0.1640078 0.47180651 0.2214979 -0.20128101 -334.29399 0 512059 -334.29399 -334.29399 0.050172893 -0.014660694 0.1174466 0.047732776 -334.29399 0 Loop time of 6.59179 on 1 procs for 232 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.293978831 -334.293991688 -334.293991688 Force two-norm initial, final = 0.0520167 0.000154291 Force max component initial, final = 0.0489982 0.000140342 Final line search alpha, max atom move = 1 0.000140342 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9945 | 5.9945 | 5.9945 | 0.0 | 90.94 Neigh | 0.014662 | 0.014662 | 0.014662 | 0.0 | 0.22 Comm | 0.19024 | 0.19024 | 0.19024 | 0.0 | 2.89 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.01 Other | | 0.3918 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45828 ave 45828 max 45828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45828 Ave neighs/atom = 395.069 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512059 -334.3149 -334.3149 -36.839626 83.724122 -35.657727 -158.58527 -334.3149 0 512100 -334.31505 -334.31505 -3.4797571 -15.052759 -4.9278637 9.5413515 -334.31505 0 512200 -334.31506 -334.31506 1.757171 1.3702498 2.4720162 1.4292469 -334.31506 0 512300 -334.31506 -334.31506 -1.460193 -2.6281304 0.22506412 -1.9775128 -334.31506 0 512400 -334.31506 -334.31506 0.11446443 0.17426991 0.5653667 -0.39624333 -334.31506 0 512500 -334.31506 -334.31506 -0.033560473 0.27798657 0.068241233 -0.44690922 -334.31506 0 512600 -334.31506 -334.31506 -0.00050265143 0.00014231048 -0.0012190302 -0.00043123458 -334.31506 0 512676 -334.31506 -334.31506 0.0027624508 0.0042841151 0.0027154316 0.0012878055 -334.31506 0 Loop time of 17.6748 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 = -334.314899203 -334.315058642 -334.315058642 Force two-norm initial, final = 0.223894 6.27594e-06 Force max component initial, final = 0.189499 5.11862e-06 Final line search alpha, max atom move = 1 5.11862e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.098 | 16.098 | 16.098 | 0.0 | 91.08 Neigh | 0.46359 | 0.46359 | 0.46359 | 0.0 | 2.62 Comm | 0.35799 | 0.35799 | 0.35799 | 0.0 | 2.03 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.01 Other | | 0.7536 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45848 ave 45848 max 45848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45848 Ave neighs/atom = 395.241 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 : 512676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512676 -334.35216 -334.35216 -50.41408 166.47584 -62.818896 -254.89919 -334.35216 0 512700 -334.35255 -334.35255 -22.931 -30.161761 -25.206801 -13.424438 -334.35255 0 512800 -334.35261 -334.35261 -3.1308434 -0.094748191 -7.9523213 -1.3454607 -334.35261 0 512900 -334.35261 -334.35261 -0.66193474 -1.2870198 -0.43346907 -0.26531537 -334.35261 0 513000 -334.35261 -334.35261 -0.058716508 0.033703831 -0.12817967 -0.081673686 -334.35261 0 513100 -334.35261 -334.35261 0.0013332194 0.0023987216 0.0023586053 -0.00075766884 -334.35261 0 513200 -334.35261 -334.35261 5.2813139e-05 -0.00053845333 0.00089045356 -0.00019356081 -334.35261 0 513300 -334.35261 -334.35261 5.9996228e-08 2.6591089e-07 8.9833887e-07 -9.8426107e-07 -334.35261 0 513368 -334.35261 -334.35261 -4.377848e-10 -3.3219436e-09 7.5225521e-09 -5.5139629e-09 -334.35261 0 Loop time of 19.981 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 = -334.352163461 -334.352612016 -334.352612016 Force two-norm initial, final = 0.38107 2.95332e-11 Force max component initial, final = 0.304571 8.98831e-12 Final line search alpha, max atom move = 1 8.98831e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.176 | 18.176 | 18.176 | 0.0 | 90.97 Neigh | 0.46437 | 0.46437 | 0.46437 | 0.0 | 2.32 Comm | 0.41842 | 0.41842 | 0.41842 | 0.0 | 2.09 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 0.01 Other | | 0.9199 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45854 ave 45854 max 45854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45854 Ave neighs/atom = 395.293 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 : 513368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513368 -334.40408 -334.40408 -73.658052 225.83666 -91.431385 -355.37943 -334.40408 0 513400 -334.40486 -334.40486 8.4959888 14.209692 4.9131925 6.3650816 -334.40486 0 513500 -334.40495 -334.40495 -4.8884491 3.5468461 -7.829333 -10.38286 -334.40495 0 513600 -334.40495 -334.40495 0.04298364 0.39650662 -1.4093813 1.1418256 -334.40495 0 513700 -334.40495 -334.40495 0.55248939 1.1702714 0.6750828 -0.187886 -334.40495 0 513800 -334.40495 -334.40495 0.0002416366 0.015761498 -0.020280933 0.0052443449 -334.40495 0 513900 -334.40495 -334.40495 -0.00070060959 -0.0023896363 -0.0012755634 0.0015633709 -334.40495 0 514000 -334.40495 -334.40495 -1.8829208e-07 1.4567185e-06 -1.8863408e-07 -1.8329606e-06 -334.40495 0 514052 -334.40495 -334.40495 -2.0611044e-08 3.0951458e-08 -1.2007131e-07 2.7286719e-08 -334.40495 0 Loop time of 19.6922 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 = -334.404076226 -334.404952872 -334.404952872 Force two-norm initial, final = 0.527972 6.55827e-10 Force max component initial, final = 0.424597 1.43454e-10 Final line search alpha, max atom move = 1 1.43454e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.778 | 17.778 | 17.778 | 0.0 | 90.28 Neigh | 0.44826 | 0.44826 | 0.44826 | 0.0 | 2.28 Comm | 0.46306 | 0.46306 | 0.46306 | 0.0 | 2.35 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.001452 | 0.001452 | 0.001452 | 0.0 | 0.01 Other | | 1.002 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45866 ave 45866 max 45866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45866 Ave neighs/atom = 395.397 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 : 514052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514052 -334.46803 -334.46803 -74.407965 294.73817 -112.19727 -405.7648 -334.46803 0 514100 -334.46922 -334.46922 -4.4003296 10.302635 -13.966705 -9.5369192 -334.46922 0 514200 -334.46929 -334.46929 -0.32359296 5.0648607 -6.0383367 0.0026971344 -334.46929 0 514300 -334.46929 -334.46929 0.86760986 0.87407014 1.9897131 -0.26095363 -334.46929 0 514400 -334.46929 -334.46929 0.11245816 0.11148527 0.15645812 0.069431091 -334.46929 0 514500 -334.46929 -334.46929 -0.0020314 0.0095148256 -0.014762097 -0.00084692815 -334.46929 0 514552 -334.46929 -334.46929 -0.0016985685 -0.0010003424 -0.0019083687 -0.0021869943 -334.46929 0 Loop time of 14.7902 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.468030027 -334.469290463 -334.469290463 Force two-norm initial, final = 0.630194 5.14357e-06 Force max component initial, final = 0.484734 2.61293e-06 Final line search alpha, max atom move = 1 2.61293e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.221 | 13.221 | 13.221 | 0.0 | 89.39 Neigh | 0.69153 | 0.69153 | 0.69153 | 0.0 | 4.68 Comm | 0.28826 | 0.28826 | 0.28826 | 0.0 | 1.95 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.01 Other | | 0.588 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46045 ave 46045 max 46045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46045 Ave neighs/atom = 396.94 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 : 514552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514552 -334.5402 -334.5402 -91.008837 329.38833 -133.88141 -468.53344 -334.5402 0 514600 -334.5417 -334.5417 7.9992904 38.742217 -38.078466 23.334121 -334.5417 0 514700 -334.54183 -334.54183 -3.6175259 -7.51195 -1.1623752 -2.1782524 -334.54183 0 514800 -334.54184 -334.54184 0.2486099 -1.714049 1.1265593 1.3333194 -334.54184 0 514900 -334.54184 -334.54184 -0.21316324 1.1315072 -1.5567193 -0.21427755 -334.54184 0 515000 -334.54184 -334.54184 -0.043105698 -0.12019982 0.28973494 -0.29885221 -334.54184 0 515026 -334.54184 -334.54184 -0.006429119 0.0077516522 -0.040241198 0.013202188 -334.54184 0 Loop time of 14.5045 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 = -334.540200877 -334.541842842 -334.541842842 Force two-norm initial, final = 0.720503 6.23105e-05 Force max component initial, final = 0.559651 4.80674e-05 Final line search alpha, max atom move = 1 4.80674e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.397 | 12.397 | 12.397 | 0.0 | 85.47 Neigh | 1.0652 | 1.0652 | 1.0652 | 0.0 | 7.34 Comm | 0.33612 | 0.33612 | 0.33612 | 0.0 | 2.32 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.021409 | 0.021409 | 0.021409 | 0.0 | 0.15 Other | | 0.6845 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46103 ave 46103 max 46103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46103 Ave neighs/atom = 397.44 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 : 515026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515026 -334.61567 -334.61567 -92.620357 340.68485 -148.15242 -470.3935 -334.61567 0 515100 -334.61739 -334.61739 1.7052622 2.809769 19.116962 -16.810945 -334.61739 0 515200 -334.61743 -334.61743 0.1082529 0.75099804 0.24124075 -0.66748009 -334.61743 0 515300 -334.61743 -334.61743 0.32980639 0.79525252 0.32234794 -0.12818129 -334.61743 0 515400 -334.61743 -334.61743 -0.0025220221 -0.0023888704 -0.0025928487 -0.0025843473 -334.61743 0 515500 -334.61743 -334.61743 -3.7256558e-07 -2.9044061e-06 2.2093908e-06 -4.2268146e-07 -334.61743 0 515600 -334.61743 -334.61743 -5.5385133e-09 -1.4672663e-08 -2.6287036e-08 2.4344159e-08 -334.61743 0 515700 -334.61743 -334.61743 -1.6794234e-08 2.2842032e-09 -3.2248378e-08 -2.0418528e-08 -334.61743 0 515742 -334.61743 -334.61743 -1.5714504e-08 1.2250181e-08 -2.0944304e-08 -3.844939e-08 -334.61743 0 Loop time of 20.4882 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.615668052 -334.617427482 -334.617427482 Force two-norm initial, final = 0.734806 5.46274e-11 Force max component initial, final = 0.561792 4.59268e-11 Final line search alpha, max atom move = 1 4.59268e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.854 | 18.854 | 18.854 | 0.0 | 92.02 Neigh | 0.60314 | 0.60314 | 0.60314 | 0.0 | 2.94 Comm | 0.3147 | 0.3147 | 0.3147 | 0.0 | 1.54 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0015855 | 0.0015855 | 0.0015855 | 0.0 | 0.01 Other | | 0.7145 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46143 ave 46143 max 46143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46143 Ave neighs/atom = 397.784 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 : 515742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515742 -334.68801 -334.68801 -87.928227 348.10942 -160.18249 -451.71161 -334.68801 0 515800 -334.68957 -334.68957 2.7491493 13.263214 -2.3948657 -2.6209004 -334.68957 0 515900 -334.68965 -334.68965 -1.6186556 5.1342442 -2.0522351 -7.937976 -334.68965 0 516000 -334.68965 -334.68965 0.24400797 0.18319351 1.1356244 -0.58679399 -334.68965 0 516100 -334.68965 -334.68965 -0.10768257 -0.018426498 -0.13367978 -0.17094143 -334.68965 0 516200 -334.68965 -334.68965 0.052815489 0.211572 -0.03723621 -0.015889324 -334.68965 0 516299 -334.68965 -334.68965 0.00032714235 -9.8890891e-05 0.00070658864 0.00037372931 -334.68965 0 Loop time of 16.8741 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 = -334.688006999 -334.689652839 -334.689652839 Force two-norm initial, final = 0.724854 1.43221e-06 Force max component initial, final = 0.539403 8.43805e-07 Final line search alpha, max atom move = 1 8.43805e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.858 | 14.858 | 14.858 | 0.0 | 88.05 Neigh | 1.1185 | 1.1185 | 1.1185 | 0.0 | 6.63 Comm | 0.21181 | 0.21181 | 0.21181 | 0.0 | 1.26 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.01 Other | | 0.6838 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46142 ave 46142 max 46142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46142 Ave neighs/atom = 397.776 Neighbor list builds = 132 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 : 516299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516299 -334.75006 -334.75006 -77.899645 321.56868 -165.17089 -390.09672 -334.75006 0 516300 -334.7502 -334.7502 69.21567 96.576495 5.5267195 105.5438 -334.7502 0 516400 -334.75131 -334.75131 -2.9786187 -3.3712438 7.4340249 -12.998637 -334.75131 0 516500 -334.75132 -334.75132 0.2154382 0.5863454 -0.093620902 0.1535901 -334.75132 0 516600 -334.75132 -334.75132 0.23671204 0.16678762 -0.035953581 0.5793021 -334.75132 0 516700 -334.75132 -334.75132 0.0054256435 0.006569788 0.00099628091 0.0087108618 -334.75132 0 516800 -334.75132 -334.75132 0.00025669548 0.016833651 -0.0034598608 -0.012603704 -334.75132 0 516888 -334.75132 -334.75132 0.0053394103 0.0096054151 -0.0011422103 0.0075550261 -334.75132 0 Loop time of 16.9189 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 = -334.750057492 -334.751318702 -334.751318702 Force two-norm initial, final = 0.649475 1.46789e-05 Force max component initial, final = 0.465764 1.14634e-05 Final line search alpha, max atom move = 1 1.14634e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.361 | 15.361 | 15.361 | 0.0 | 90.79 Neigh | 0.30361 | 0.30361 | 0.30361 | 0.0 | 1.79 Comm | 0.34289 | 0.34289 | 0.34289 | 0.0 | 2.03 Output | 0.020651 | 0.020651 | 0.020651 | 0.0 | 0.12 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.01 Other | | 0.8892 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46175 ave 46175 max 46175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46175 Ave neighs/atom = 398.06 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 : 516888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516888 -334.79478 -334.79478 -46.389101 281.90773 -153.23328 -267.84175 -334.79478 0 516900 -334.79531 -334.79531 -16.76605 -27.019866 -4.9911552 -18.287129 -334.79531 0 517000 -334.79544 -334.79544 1.1693157 -1.9236311 2.7870265 2.6445515 -334.79544 0 517100 -334.79544 -334.79544 -0.41788501 -1.1791439 0.033978551 -0.10848969 -334.79544 0 517200 -334.79544 -334.79544 0.024521579 0.017141934 0.084962068 -0.028539265 -334.79544 0 517300 -334.79544 -334.79544 -0.00033105002 0.00032819146 -0.0087714254 0.0074500839 -334.79544 0 517400 -334.79544 -334.79544 -0.0011852526 -0.0010123789 -0.0019784547 -0.00056492418 -334.79544 0 517500 -334.79544 -334.79544 -4.4095143e-06 0.00012268018 -0.00021691005 8.1001328e-05 -334.79544 0 517545 -334.79544 -334.79544 -3.2952393e-05 -0.00013171519 4.3603281e-05 -1.0745266e-05 -334.79544 0 Loop time of 18.8031 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 = -334.794776815 -334.795438831 -334.795438831 Force two-norm initial, final = 0.508524 1.67276e-07 Force max component initial, final = 0.336547 1.57188e-07 Final line search alpha, max atom move = 1 1.57188e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.507 | 17.507 | 17.507 | 0.0 | 93.11 Neigh | 0.38268 | 0.38268 | 0.38268 | 0.0 | 2.04 Comm | 0.19364 | 0.19364 | 0.19364 | 0.0 | 1.03 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.021766 | 0.021766 | 0.021766 | 0.0 | 0.12 Other | | 0.6975 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46159 ave 46159 max 46159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46159 Ave neighs/atom = 397.922 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 : 517545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517545 -334.81539 -334.81539 -25.848962 208.67509 -141.96556 -144.25641 -334.81539 0 517600 -334.81558 -334.81558 14.296697 19.252763 14.727482 8.9098465 -334.81558 0 517700 -334.81558 -334.81558 2.046265 0.83580774 1.4251572 3.8778301 -334.81558 0 517800 -334.81559 -334.81559 -0.17845749 -0.34849152 -0.006534919 -0.18034603 -334.81559 0 517900 -334.81559 -334.81559 0.17952333 0.15241156 0.18724241 0.19891603 -334.81559 0 517946 -334.81559 -334.81559 0.0023675379 0.003941577 -0.014496313 0.017657349 -334.81559 0 Loop time of 11.5173 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 = -334.815385403 -334.815586375 -334.815586375 Force two-norm initial, final = 0.35039 2.82044e-05 Force max component initial, final = 0.249103 2.10795e-05 Final line search alpha, max atom move = 1 2.10795e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.559 | 10.559 | 10.559 | 0.0 | 91.68 Neigh | 0.19498 | 0.19498 | 0.19498 | 0.0 | 1.69 Comm | 0.1523 | 0.1523 | 0.1523 | 0.0 | 1.32 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.01 Other | | 0.6099 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46139 ave 46139 max 46139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46139 Ave neighs/atom = 397.75 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 : 517946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517946 -334.80768 -334.80768 7.9819691 103.91871 -126.61957 46.646769 -334.80768 0 518000 -334.80773 -334.80773 -2.6531842 -3.5588231 -2.5607907 -1.8399389 -334.80773 0 518100 -334.80773 -334.80773 -0.27939473 0.97304889 1.2902944 -3.1015275 -334.80773 0 518200 -334.80774 -334.80774 0.19399553 0.25922879 -0.58663406 0.90939185 -334.80774 0 518300 -334.80774 -334.80774 -0.12048627 -0.087270344 -0.13230627 -0.14188219 -334.80774 0 518400 -334.80774 -334.80774 5.0602358e-05 0.0096730636 0.025598802 -0.035120058 -334.80774 0 518466 -334.80774 -334.80774 -0.00015104092 -0.0014875616 0.00092540012 0.00010903868 -334.80774 0 Loop time of 14.6847 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 = -334.807684162 -334.807735396 -334.807735396 Force two-norm initial, final = 0.204816 3.13031e-06 Force max component initial, final = 0.151145 1.77553e-06 Final line search alpha, max atom move = 1 1.77553e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.545 | 13.545 | 13.545 | 0.0 | 92.24 Neigh | 0.12148 | 0.12148 | 0.12148 | 0.0 | 0.83 Comm | 0.3553 | 0.3553 | 0.3553 | 0.0 | 2.42 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 0.01 Other | | 0.6618 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46150 ave 46150 max 46150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46150 Ave neighs/atom = 397.845 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 : 518466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518466 -334.7702 -334.7702 40.652714 -6.3395749 -102.80792 231.10564 -334.7702 0 518500 -334.7706 -334.7706 -3.1950875 -3.9818549 -7.0731574 1.4697497 -334.7706 0 518600 -334.77064 -334.77064 0.11230338 2.3478773 2.1370214 -4.1479885 -334.77064 0 518700 -334.77064 -334.77064 -1.3029726 -0.61938732 -2.1604671 -1.1290634 -334.77064 0 518800 -334.77064 -334.77064 -1.2158121 -0.76533682 -1.1377683 -1.7443311 -334.77064 0 518900 -334.77064 -334.77064 -0.16720802 -0.69022037 0.029629888 0.15896644 -334.77064 0 519000 -334.77064 -334.77064 -0.053920343 -0.086376635 -0.018975207 -0.056409188 -334.77064 0 519089 -334.77064 -334.77064 0.0014074226 0.003699524 -0.0030974841 0.0036202279 -334.77064 0 Loop time of 18.0557 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 = -334.770196345 -334.770638064 -334.770638064 Force two-norm initial, final = 0.313876 8.11307e-06 Force max component initial, final = 0.275873 4.41648e-06 Final line search alpha, max atom move = 1 4.41648e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.652 | 16.652 | 16.652 | 0.0 | 92.22 Neigh | 0.39191 | 0.39191 | 0.39191 | 0.0 | 2.17 Comm | 0.25029 | 0.25029 | 0.25029 | 0.0 | 1.39 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0015748 | 0.0015748 | 0.0015748 | 0.0 | 0.01 Other | | 0.7598 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46142 ave 46142 max 46142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46142 Ave neighs/atom = 397.776 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 : 519089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519089 -334.70506 -334.70506 85.570066 -95.275591 -67.976891 419.96268 -334.70506 0 519100 -334.70605 -334.70605 -14.660592 -24.901437 -10.644499 -8.4358416 -334.70605 0 519200 -334.70637 -334.70637 5.1735966 1.4945717 4.4154306 9.6107876 -334.70637 0 519300 -334.70638 -334.70638 1.4426963 3.5553622 0.82010145 -0.047374649 -334.70638 0 519400 -334.70638 -334.70638 0.76700885 -1.0841331 2.1015567 1.2836029 -334.70638 0 519500 -334.70638 -334.70638 0.5165582 1.2655478 0.408611 -0.12448425 -334.70638 0 519600 -334.70638 -334.70638 -0.38467909 -0.31021675 -0.65543641 -0.1883841 -334.70638 0 519700 -334.70638 -334.70638 0.32489258 0.35119651 0.16542945 0.45805179 -334.70638 0 519800 -334.70638 -334.70638 -0.0098546543 -0.01523793 -0.034856285 0.020530253 -334.70638 0 519900 -334.70638 -334.70638 -0.00079514526 0.0048233602 -0.00011681105 -0.0070919849 -334.70638 0 519983 -334.70638 -334.70638 2.0471821e-06 3.4830439e-06 -6.2956385e-06 8.954141e-06 -334.70638 0 Loop time of 25.9174 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 = -334.705061236 -334.706383004 -334.706383004 Force two-norm initial, final = 0.540995 1.72705e-08 Force max component initial, final = 0.501342 1.06878e-08 Final line search alpha, max atom move = 1 1.06878e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.642 | 23.642 | 23.642 | 0.0 | 91.22 Neigh | 0.62265 | 0.62265 | 0.62265 | 0.0 | 2.40 Comm | 0.40422 | 0.40422 | 0.40422 | 0.0 | 1.56 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.022451 | 0.022451 | 0.022451 | 0.0 | 0.09 Other | | 1.226 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46146 ave 46146 max 46146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46146 Ave neighs/atom = 397.81 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 : 519983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519983 -334.61775 -334.61775 112.61541 -181.34825 -43.618728 562.8132 -334.61775 0 520000 -334.61967 -334.61967 -55.868954 -161.84789 -33.803011 28.044039 -334.61967 0 520100 -334.6201 -334.6201 -7.4589893 -9.3111279 -6.4737563 -6.5920838 -334.6201 0 520200 -334.6201 -334.6201 -0.64178068 -0.047227662 -1.0951478 -0.78296658 -334.6201 0 520300 -334.6201 -334.6201 -0.080357506 -0.080745757 0.10612127 -0.26644804 -334.6201 0 520400 -334.6201 -334.6201 0.0025163022 -0.0088723656 0.027346104 -0.010924832 -334.6201 0 520500 -334.6201 -334.6201 0.00014294613 0.00018435621 9.6316815e-05 0.00014816538 -334.6201 0 520600 -334.6201 -334.6201 9.0344614e-08 -8.0358879e-07 4.9058611e-08 1.025564e-06 -334.6201 0 520631 -334.6201 -334.6201 -1.4325956e-07 -2.999017e-07 -1.9802701e-07 6.8150044e-08 -334.6201 0 Loop time of 18.8027 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.617752208 -334.620100198 -334.620100198 Force two-norm initial, final = 0.735387 4.38983e-10 Force max component initial, final = 0.671955 3.58189e-10 Final line search alpha, max atom move = 1 3.58189e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.834 | 16.834 | 16.834 | 0.0 | 89.53 Neigh | 0.50985 | 0.50985 | 0.50985 | 0.0 | 2.71 Comm | 0.33328 | 0.33328 | 0.33328 | 0.0 | 1.77 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.0014014 | 0.0014014 | 0.0014014 | 0.0 | 0.01 Other | | 1.123 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46095 ave 46095 max 46095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46095 Ave neighs/atom = 397.371 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 : 520631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520631 -334.51537 -334.51537 134.97652 -257.50224 -21.482122 683.91391 -334.51537 0 520700 -334.51862 -334.51862 -11.157859 3.0855462 5.6946032 -42.253727 -334.51862 0 520800 -334.51871 -334.51871 -0.25947479 0.73248676 -0.80150281 -0.70940833 -334.51871 0 520900 -334.51871 -334.51871 0.34069712 -0.26009108 1.0079091 0.27427332 -334.51871 0 521000 -334.51871 -334.51871 0.0034226999 0.22093683 -0.060342952 -0.15032578 -334.51871 0 521100 -334.51871 -334.51871 0.00049005507 0.00043001378 0.00053465082 0.00050550061 -334.51871 0 521200 -334.51871 -334.51871 2.1081542e-06 2.6224318e-06 1.9586682e-06 1.7433627e-06 -334.51871 0 521253 -334.51871 -334.51871 3.0024102e-07 2.5037549e-07 3.9162513e-07 2.5872244e-07 -334.51871 0 Loop time of 18.0396 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 = -334.515368843 -334.518712278 -334.518712278 Force two-norm initial, final = 0.904268 6.37019e-10 Force max component initial, final = 0.816672 4.67717e-10 Final line search alpha, max atom move = 1 4.67717e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.434 | 16.434 | 16.434 | 0.0 | 91.10 Neigh | 0.50513 | 0.50513 | 0.50513 | 0.0 | 2.80 Comm | 0.19398 | 0.19398 | 0.19398 | 0.0 | 1.08 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.021771 | 0.021771 | 0.021771 | 0.0 | 0.12 Other | | 0.8842 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46046 ave 46046 max 46046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46046 Ave neighs/atom = 396.948 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 : 521253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521253 -334.4058 -334.4058 142.70483 -296.81318 -4.7881408 729.7158 -334.4058 0 521300 -334.40936 -334.40936 59.286011 89.524618 95.933252 -7.5998368 -334.40936 0 521400 -334.40959 -334.40959 -5.9446124 -12.781022 2.3942276 -7.4470429 -334.40959 0 521500 -334.4096 -334.4096 0.42130187 0.95353847 0.24927962 0.061087504 -334.4096 0 521600 -334.4096 -334.4096 0.11958188 0.20891018 0.15519904 -0.0053635762 -334.4096 0 521700 -334.4096 -334.4096 -0.028382042 -0.096585818 -0.023128282 0.034567974 -334.4096 0 521800 -334.4096 -334.4096 0.042453166 0.080053802 0.0068377207 0.040467975 -334.4096 0 521900 -334.4096 -334.4096 0.00072871957 3.5077833e-05 -0.00017910845 0.0023301893 -334.4096 0 521935 -334.4096 -334.4096 -0.0022918248 -0.0047245758 -0.0010218139 -0.0011290847 -334.4096 0 Loop time of 19.9929 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.40579596 -334.409603594 -334.409603594 Force two-norm initial, final = 0.974901 6.38672e-06 Force max component initial, final = 0.871553 5.64588e-06 Final line search alpha, max atom move = 1 5.64588e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.798 | 17.798 | 17.798 | 0.0 | 89.02 Neigh | 0.72522 | 0.72522 | 0.72522 | 0.0 | 3.63 Comm | 0.37706 | 0.37706 | 0.37706 | 0.0 | 1.89 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0015538 | 0.0015538 | 0.0015538 | 0.0 | 0.01 Other | | 1.09 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45988 ave 45988 max 45988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45988 Ave neighs/atom = 396.448 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521935 -334.36417 -334.36417 50.922879 -7.2967656 -131.91813 291.98353 -334.36417 0 522000 -334.36477 -334.36477 -1.3877669 -12.54593 -17.157111 25.53974 -334.36477 0 522100 -334.36478 -334.36478 0.70280705 0.39496232 1.511421 0.20203789 -334.36478 0 522200 -334.36478 -334.36478 0.026795767 -0.44669862 -0.015298216 0.54238414 -334.36478 0 522300 -334.36478 -334.36478 -0.010838322 -0.0094248917 -0.014990952 -0.0080991234 -334.36478 0 522400 -334.36478 -334.36478 -0.0012120672 -0.00084667119 0.00041503653 -0.0032045668 -334.36478 0 522500 -334.36478 -334.36478 -0.0041648989 -0.0037736595 -0.0064697449 -0.0022512923 -334.36478 0 522600 -334.36478 -334.36478 1.1927484e-05 3.1493754e-05 -0.00012865628 0.00013294498 -334.36478 0 522700 -334.36478 -334.36478 -2.9926738e-08 3.6289464e-07 -2.7113128e-07 -1.8154358e-07 -334.36478 0 522800 -334.36478 -334.36478 -3.3124784e-09 -1.3687844e-09 -4.2622048e-09 -4.3064461e-09 -334.36478 0 522844 -334.36478 -334.36478 1.6524714e-09 2.1055633e-09 2.7202082e-09 1.3164283e-10 -334.36478 0 Loop time of 25.9111 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.364167275 -334.36477926 -334.36477926 Force two-norm initial, final = 0.396311 5.49874e-12 Force max component initial, final = 0.348823 3.25033e-12 Final line search alpha, max atom move = 1 3.25033e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.843 | 23.843 | 23.843 | 0.0 | 92.02 Neigh | 0.40675 | 0.40675 | 0.40675 | 0.0 | 1.57 Comm | 0.48744 | 0.48744 | 0.48744 | 0.0 | 1.88 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.02239 | 0.02239 | 0.02239 | 0.0 | 0.09 Other | | 1.151 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46006 ave 46006 max 46006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46006 Ave neighs/atom = 396.603 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 : 522844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522844 -334.24565 -334.24565 158.82386 -308.69502 -8.0061552 793.17276 -334.24565 0 522900 -334.24971 -334.24971 11.800872 45.832033 37.668158 -48.097576 -334.24971 0 523000 -334.24984 -334.24984 -0.46652131 -0.17968534 1.0163467 -2.2362252 -334.24984 0 523100 -334.24985 -334.24985 0.026375649 0.88602616 -0.68298769 -0.12391153 -334.24985 0 523200 -334.24985 -334.24985 0.0157706 0.5380731 -0.43244572 -0.058315581 -334.24985 0 523300 -334.24985 -334.24985 0.00042800139 -0.025232095 0.040962061 -0.014445961 -334.24985 0 523343 -334.24985 -334.24985 -0.0029769145 -0.0049062622 -0.00049578362 -0.0035286976 -334.24985 0 Loop time of 14.8292 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 = -334.245653024 -334.249850412 -334.249850412 Force two-norm initial, final = 1.05256 8.52253e-06 Force max component initial, final = 0.947664 5.86494e-06 Final line search alpha, max atom move = 1 5.86494e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.361 | 13.361 | 13.361 | 0.0 | 90.10 Neigh | 0.74811 | 0.74811 | 0.74811 | 0.0 | 5.04 Comm | 0.1302 | 0.1302 | 0.1302 | 0.0 | 0.88 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.01 Other | | 0.5887 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45980 ave 45980 max 45980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45980 Ave neighs/atom = 396.379 Neighbor list builds = 89 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 : 523343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523343 -334.138 -334.138 141.8556 -315.09224 -4.7069078 745.36593 -334.138 0 523400 -334.14161 -334.14161 -9.7566498 14.941626 -41.433982 -2.7775929 -334.14161 0 523500 -334.14173 -334.14173 -3.9361137 -7.3690727 -5.0310694 0.59180117 -334.14173 0 523600 -334.14174 -334.14174 -0.43182112 0.42870242 -1.1984567 -0.52570903 -334.14174 0 523700 -334.14174 -334.14174 0.14613587 0.030320344 0.13769629 0.27039099 -334.14174 0 523800 -334.14174 -334.14174 -0.0079488631 -0.030183922 -0.0054426524 0.011779985 -334.14174 0 523828 -334.14174 -334.14174 -0.014695907 -0.018224082 -0.012078216 -0.013785422 -334.14174 0 Loop time of 14.1401 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 = -334.13799561 -334.141736529 -334.141736529 Force two-norm initial, final = 1.00042 4.20212e-05 Force max component initial, final = 0.890772 2.17904e-05 Final line search alpha, max atom move = 1 2.17904e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.702 | 12.702 | 12.702 | 0.0 | 89.83 Neigh | 0.64834 | 0.64834 | 0.64834 | 0.0 | 4.59 Comm | 0.17861 | 0.17861 | 0.17861 | 0.0 | 1.26 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.01 Other | | 0.6097 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45913 ave 45913 max 45913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45913 Ave neighs/atom = 395.802 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 : 523828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523828 -334.04179 -334.04179 126.05123 -295.31373 0.58252923 672.8849 -334.04179 0 523900 -334.0447 -334.0447 -6.9126323 -10.669286 -25.896508 15.827896 -334.0447 0 524000 -334.04474 -334.04474 -0.60653745 3.0582442 -2.388438 -2.4894186 -334.04474 0 524100 -334.04474 -334.04474 -0.37130923 0.16773061 -0.65704368 -0.62461462 -334.04474 0 524200 -334.04474 -334.04474 0.87354259 0.81896844 0.83646356 0.96519578 -334.04474 0 524300 -334.04474 -334.04474 -0.34734519 -0.40116064 -0.60708771 -0.033787228 -334.04474 0 524400 -334.04474 -334.04474 -0.040614921 -0.022317959 -0.023789889 -0.075736914 -334.04474 0 524500 -334.04474 -334.04474 -0.00016153579 -3.7926014e-05 7.2478883e-05 -0.00051916024 -334.04474 0 524600 -334.04474 -334.04474 -6.7081709e-07 1.9273253e-05 -2.0117307e-05 -1.1683976e-06 -334.04474 0 524677 -334.04474 -334.04474 -7.1791942e-08 -1.9965359e-07 7.5641833e-08 -9.1364069e-08 -334.04474 0 Loop time of 24.2629 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 = -334.041785523 -334.044741615 -334.044741615 Force two-norm initial, final = 0.907936 2.80514e-10 Force max component initial, final = 0.804358 2.38768e-10 Final line search alpha, max atom move = 1 2.38768e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.425 | 22.425 | 22.425 | 0.0 | 92.42 Neigh | 0.35701 | 0.35701 | 0.35701 | 0.0 | 1.47 Comm | 0.48038 | 0.48038 | 0.48038 | 0.0 | 1.98 Output | 0.01666 | 0.01666 | 0.01666 | 0.0 | 0.07 Modify | 0.0018821 | 0.0018821 | 0.0018821 | 0.0 | 0.01 Other | | 0.9824 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45886 ave 45886 max 45886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45886 Ave neighs/atom = 395.569 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 : 524677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524677 -333.96021 -333.96021 124.21902 -244.90078 16.010073 601.54776 -333.96021 0 524700 -333.96224 -333.96224 11.2969 13.578775 2.5269967 17.784929 -333.96224 0 524800 -333.96241 -333.96241 4.3965551 2.4276125 2.6732289 8.0888239 -333.96241 0 524900 -333.96241 -333.96241 -0.040613694 0.86560408 -1.9911866 1.0037414 -333.96241 0 525000 -333.96241 -333.96241 0.16210426 -0.066182166 0.25599526 0.29649969 -333.96241 0 525100 -333.96241 -333.96241 0.060701832 0.089474694 0.022741096 0.069889707 -333.96241 0 525113 -333.96241 -333.96241 -0.01344758 -0.019842957 -0.062056927 0.041557145 -333.96241 0 Loop time of 12.5836 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 = -333.960213251 -333.962414426 -333.962414426 Force two-norm initial, final = 0.801231 0.000103009 Force max component initial, final = 0.719238 7.42078e-05 Final line search alpha, max atom move = 1 7.42078e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.186 | 11.186 | 11.186 | 0.0 | 88.89 Neigh | 0.50322 | 0.50322 | 0.50322 | 0.0 | 4.00 Comm | 0.22288 | 0.22288 | 0.22288 | 0.0 | 1.77 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.01 Other | | 0.6704 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45860 ave 45860 max 45860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45860 Ave neighs/atom = 395.345 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525113 -333.89576 -333.89576 86.351402 -210.21904 11.034007 458.23923 -333.89576 0 525200 -333.8971 -333.8971 8.1444075 20.341592 7.8940841 -3.8024535 -333.8971 0 525300 -333.89711 -333.89711 -1.0519247 -0.30585681 -0.36062479 -2.4892926 -333.89711 0 525400 -333.89711 -333.89711 0.25982246 0.29421364 0.18219249 0.30306124 -333.89711 0 525500 -333.89711 -333.89711 0.00030880675 -0.0019399975 -0.0021602301 0.0050266479 -333.89711 0 525600 -333.89711 -333.89711 5.4873101e-06 6.1615988e-06 4.4935386e-06 5.806793e-06 -333.89711 0 525699 -333.89711 -333.89711 -6.7116955e-09 -5.2272434e-09 -7.708116e-09 -7.1997272e-09 -333.89711 0 Loop time of 16.9653 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 = -333.895758361 -333.89711402 -333.89711402 Force two-norm initial, final = 0.622508 1.5386e-11 Force max component initial, final = 0.548005 9.21893e-12 Final line search alpha, max atom move = 1 9.21893e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.449 | 15.449 | 15.449 | 0.0 | 91.06 Neigh | 0.60478 | 0.60478 | 0.60478 | 0.0 | 3.56 Comm | 0.32985 | 0.32985 | 0.32985 | 0.0 | 1.94 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.01 Other | | 0.5805 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45840 ave 45840 max 45840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45840 Ave neighs/atom = 395.172 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 : 525699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525699 -333.84993 -333.84993 58.014666 -158.35827 6.447627 325.95464 -333.84993 0 525700 -333.84999 -333.84999 -41.513542 -54.292425 -13.9147 -56.333501 -333.84999 0 525800 -333.85061 -333.85061 0.19698339 0.23443907 0.4767064 -0.12019531 -333.85061 0 525900 -333.85061 -333.85061 0.4844955 -1.3209376 1.8195667 0.95485745 -333.85061 0 526000 -333.85061 -333.85061 0.097076837 0.0057681356 0.42361408 -0.13815171 -333.85061 0 526100 -333.85061 -333.85061 -0.00068161876 -0.0045139254 0.0048228019 -0.0023537327 -333.85061 0 526200 -333.85061 -333.85061 -4.4277265e-09 -5.8412775e-07 4.1814418e-07 1.5270039e-07 -333.85061 0 526209 -333.85061 -333.85061 4.5747545e-08 2.1189455e-07 5.642067e-08 -1.3107259e-07 -333.85061 0 Loop time of 14.6187 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.849932481 -333.850613341 -333.850613341 Force two-norm initial, final = 0.447201 2.7566e-09 Force max component initial, final = 0.389867 6.41929e-10 Final line search alpha, max atom move = 1 6.41929e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.556 | 13.556 | 13.556 | 0.0 | 92.73 Neigh | 0.25071 | 0.25071 | 0.25071 | 0.0 | 1.71 Comm | 0.26785 | 0.26785 | 0.26785 | 0.0 | 1.83 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.01 Other | | 0.5428 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45860 ave 45860 max 45860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45860 Ave neighs/atom = 395.345 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 : 526209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526209 -333.82368 -333.82368 31.99603 -93.72339 4.2082469 185.50323 -333.82368 0 526300 -333.8239 -333.8239 0.76185281 2.0972727 -2.975183 3.1634687 -333.8239 0 526400 -333.8239 -333.8239 -0.93565332 -0.18155804 -1.3290806 -1.2963214 -333.8239 0 526500 -333.8239 -333.8239 -0.019279623 -0.069761678 0.27507777 -0.26315496 -333.8239 0 526600 -333.8239 -333.8239 0.0016742813 -0.060822835 -0.10548454 0.17133022 -333.8239 0 526700 -333.8239 -333.8239 0.0012703013 0.0008329567 0.0017315282 0.0012464191 -333.8239 0 526800 -333.8239 -333.8239 -2.4326183e-06 1.708854e-05 -6.8964619e-06 -1.7489933e-05 -333.8239 0 526900 -333.8239 -333.8239 9.9958429e-10 -8.9097412e-09 -1.2273764e-09 1.313587e-08 -333.8239 0 526917 -333.8239 -333.8239 -1.9364431e-08 -1.268815e-08 -3.5240466e-08 -1.0164677e-08 -333.8239 0 Loop time of 20.1107 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 = -333.823677882 -333.823904831 -333.823904831 Force two-norm initial, final = 0.256604 4.79218e-11 Force max component initial, final = 0.221899 4.2156e-11 Final line search alpha, max atom move = 1 4.2156e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.722 | 18.722 | 18.722 | 0.0 | 93.09 Neigh | 0.16004 | 0.16004 | 0.16004 | 0.0 | 0.80 Comm | 0.33253 | 0.33253 | 0.33253 | 0.0 | 1.65 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.022023 | 0.022023 | 0.022023 | 0.0 | 0.11 Other | | 0.8741 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45876 ave 45876 max 45876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45876 Ave neighs/atom = 395.483 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 : 526917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526917 -333.81763 -333.81763 8.5681176 -19.637113 7.4164008 37.925065 -333.81763 0 527000 -333.81765 -333.81765 -1.1489397 1.9650391 -2.3047968 -3.1070613 -333.81765 0 527100 -333.81765 -333.81765 0.15206921 0.3584547 -0.050470818 0.14822375 -333.81765 0 527200 -333.81765 -333.81765 -0.12196889 0.051227863 -0.33183914 -0.08529541 -333.81765 0 527300 -333.81765 -333.81765 0.0059538784 0.0027830878 -0.016272364 0.031350911 -333.81765 0 527400 -333.81765 -333.81765 0.00018407704 0.00042442674 0.00033207214 -0.00020426776 -333.81765 0 527500 -333.81765 -333.81765 6.7204281e-07 2.807596e-06 7.2286776e-06 -8.0201452e-06 -333.81765 0 527600 -333.81765 -333.81765 1.260872e-06 2.1812509e-06 1.3641357e-06 2.3722942e-07 -333.81765 0 527700 -333.81765 -333.81765 -4.6484168e-08 4.5167813e-09 -8.267737e-08 -6.1291914e-08 -333.81765 0 527734 -333.81765 -333.81765 -6.5760776e-09 -3.5544222e-08 -1.1730793e-08 2.7546783e-08 -333.81765 0 Loop time of 22.9112 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 = -333.81762793 -333.817650304 -333.817650304 Force two-norm initial, final = 0.0554784 5.61525e-11 Force max component initial, final = 0.0453687 4.25218e-11 Final line search alpha, max atom move = 1 4.25218e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.507 | 21.507 | 21.507 | 0.0 | 93.87 Neigh | 0.046704 | 0.046704 | 0.046704 | 0.0 | 0.20 Comm | 0.34303 | 0.34303 | 0.34303 | 0.0 | 1.50 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.0020802 | 0.0020802 | 0.0020802 | 0.0 | 0.01 Other | | 1.012 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45888 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45888 Ave neighs/atom = 395.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527734 -333.83204 -333.83204 -23.740476 39.612983 -6.7901357 -104.04427 -333.83204 0 527800 -333.83211 -333.83211 1.3411681 1.5328539 1.739896 0.75075439 -333.83211 0 527900 -333.83212 -333.83212 -0.61226073 -0.028120677 0.63665555 -2.4453171 -333.83212 0 528000 -333.83212 -333.83212 0.58826477 0.65780699 0.31152444 0.79546287 -333.83212 0 528100 -333.83212 -333.83212 0.029344233 0.051589787 -0.010492609 0.046935521 -333.83212 0 528200 -333.83212 -333.83212 0.028271557 0.038637732 0.040506989 0.0056699506 -333.83212 0 528300 -333.83212 -333.83212 0.0070931553 0.0085400588 0.0088306884 0.0039087187 -333.83212 0 528400 -333.83212 -333.83212 0.0014573409 0.0013870813 0.0019435389 0.0010414025 -333.83212 0 528500 -333.83212 -333.83212 -5.0820629e-08 -3.4899579e-06 3.1049933e-06 2.3250271e-07 -333.83212 0 528600 -333.83212 -333.83212 -9.0080777e-09 -1.6766597e-08 -1.0451354e-09 -9.2125004e-09 -333.83212 0 528700 -333.83212 -333.83212 7.0752391e-09 1.9355485e-08 -6.726784e-09 8.5970159e-09 -333.83212 0 528784 -333.83212 -333.83212 -5.3713593e-09 -2.5488175e-09 -2.3576545e-09 -1.1207606e-08 -333.83212 0 Loop time of 29.5325 on 1 procs for 1050 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.832037846 -333.832116151 -333.832116151 Force two-norm initial, final = 0.138344 1.53812e-11 Force max component initial, final = 0.124467 1.34077e-11 Final line search alpha, max atom move = 1 1.34077e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.621 | 27.621 | 27.621 | 0.0 | 93.53 Neigh | 0.064231 | 0.064231 | 0.064231 | 0.0 | 0.22 Comm | 0.54508 | 0.54508 | 0.54508 | 0.0 | 1.85 Output | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.00 Modify | 0.022866 | 0.022866 | 0.022866 | 0.0 | 0.08 Other | | 1.279 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45916 ave 45916 max 45916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45916 Ave neighs/atom = 395.828 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 : 528784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528784 -333.86663 -333.86663 -50.22701 102.80864 -3.3522227 -250.13745 -333.86663 0 528800 -333.86696 -333.86696 -73.074196 -40.439197 -81.24719 -97.536202 -333.86696 0 528900 -333.86703 -333.86703 8.9439368 6.6406325 5.7841528 14.407025 -333.86703 0 529000 -333.86703 -333.86703 0.22479793 -0.38855582 0.30797062 0.75497901 -333.86703 0 529100 -333.86703 -333.86703 0.037686279 0.1767703 -0.097289283 0.033577825 -333.86703 0 529200 -333.86703 -333.86703 0.024290915 0.030879943 0.020428742 0.021564062 -333.86703 0 529300 -333.86703 -333.86703 7.3965882e-05 0.00012983626 6.819826e-06 8.5241555e-05 -333.86703 0 529400 -333.86703 -333.86703 4.3144477e-07 -9.3036514e-08 -3.3705357e-07 1.7244244e-06 -333.86703 0 529488 -333.86703 -333.86703 3.5374045e-08 -5.6355668e-07 5.0706876e-07 1.6261005e-07 -333.86703 0 Loop time of 20.0747 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 = -333.866634351 -333.86702646 -333.86702646 Force two-norm initial, final = 0.333615 9.34176e-10 Force max component initial, final = 0.299224 6.74043e-10 Final line search alpha, max atom move = 1 6.74043e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.61 | 18.61 | 18.61 | 0.0 | 92.70 Neigh | 0.42817 | 0.42817 | 0.42817 | 0.0 | 2.13 Comm | 0.23896 | 0.23896 | 0.23896 | 0.0 | 1.19 Output | 0.02074 | 0.02074 | 0.02074 | 0.0 | 0.10 Modify | 0.0017376 | 0.0017376 | 0.0017376 | 0.0 | 0.01 Other | | 0.7749 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45921 ave 45921 max 45921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45921 Ave neighs/atom = 395.871 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 : 529488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529488 -333.92045 -333.92045 -69.480346 171.86076 -7.2418967 -373.05991 -333.92045 0 529500 -333.92118 -333.92118 -19.48161 -13.363259 -1.6054298 -43.476142 -333.92118 0 529600 -333.92136 -333.92136 0.78805526 6.8000665 -1.5425777 -2.8933231 -333.92136 0 529700 -333.92136 -333.92136 -0.15338935 0.46028093 -2.3788136 1.4583646 -333.92136 0 529800 -333.92136 -333.92136 0.013023365 0.046221263 0.023018359 -0.030169527 -333.92136 0 529875 -333.92136 -333.92136 -0.0004868398 -3.535065e-05 -0.001025003 -0.00040016579 -333.92136 0 Loop time of 11.5032 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 = -333.920449467 -333.921364032 -333.921364032 Force two-norm initial, final = 0.506923 2.39075e-06 Force max component initial, final = 0.44623 1.22595e-06 Final line search alpha, max atom move = 1 1.22595e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.206 | 10.206 | 10.206 | 0.0 | 88.72 Neigh | 0.67113 | 0.67113 | 0.67113 | 0.0 | 5.83 Comm | 0.21688 | 0.21688 | 0.21688 | 0.0 | 1.89 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.01 Other | | 0.4083 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45934 ave 45934 max 45934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45934 Ave neighs/atom = 395.983 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529875 -333.99217 -333.99217 -100.27536 211.66231 -9.45867 -503.02972 -333.99217 0 529900 -333.9936 -333.9936 23.705703 17.345432 39.007988 14.76369 -333.9936 0 530000 -333.99381 -333.99381 0.94123723 2.6742092 1.9751144 -1.8256118 -333.99381 0 530100 -333.99382 -333.99382 -0.034796747 -0.32672726 -0.22845224 0.45078926 -333.99382 0 530200 -333.99382 -333.99382 0.63354401 0.89914918 0.54665864 0.45482421 -333.99382 0 530300 -333.99382 -333.99382 0.21391305 -0.064166584 0.78839499 -0.082489245 -333.99382 0 530357 -333.99382 -333.99382 0.029580596 0.0085168068 0.0079338385 0.072291142 -333.99382 0 Loop time of 14.28 on 1 procs for 482 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.992172161 -333.993816827 -333.993816827 Force two-norm initial, final = 0.673347 8.90426e-05 Force max component initial, final = 0.601615 8.64666e-05 Final line search alpha, max atom move = 1 8.64666e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.453 | 12.453 | 12.453 | 0.0 | 87.21 Neigh | 0.77019 | 0.77019 | 0.77019 | 0.0 | 5.39 Comm | 0.24212 | 0.24212 | 0.24212 | 0.0 | 1.70 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.01 Other | | 0.8133 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45921 ave 45921 max 45921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45921 Ave neighs/atom = 395.871 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 : 530357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530357 -334.08021 -334.08021 -122.01219 252.95725 -11.780085 -607.21373 -334.08021 0 530400 -334.08246 -334.08246 38.320636 44.875705 59.317947 10.768257 -334.08246 0 530500 -334.08264 -334.08264 3.0149862 0.036063965 7.685933 1.3229616 -334.08264 0 530600 -334.08267 -334.08267 -0.23551653 -0.89897424 -0.37025527 0.56267993 -334.08267 0 530700 -334.08267 -334.08267 -0.14590942 -0.14078869 0.22318553 -0.52012511 -334.08267 0 530800 -334.08267 -334.08267 0.011876599 0.027119207 -0.15051298 0.15902357 -334.08267 0 530900 -334.08267 -334.08267 0.00052420129 0.00052197266 0.0063436241 -0.0052929928 -334.08267 0 531000 -334.08267 -334.08267 0.014309961 0.022480409 0.0077435991 0.012705875 -334.08267 0 531020 -334.08267 -334.08267 -0.0039637613 -0.0056850813 -0.0017985884 -0.0044076142 -334.08267 0 Loop time of 19.6455 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.08021154 -334.082670353 -334.082670353 Force two-norm initial, final = 0.811818 1.09321e-05 Force max component initial, final = 0.726088 6.79524e-06 Final line search alpha, max atom move = 1 6.79524e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.458 | 17.458 | 17.458 | 0.0 | 88.87 Neigh | 0.96974 | 0.96974 | 0.96974 | 0.0 | 4.94 Comm | 0.49253 | 0.49253 | 0.49253 | 0.0 | 2.51 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.001713 | 0.001713 | 0.001713 | 0.0 | 0.01 Other | | 0.723 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45976 ave 45976 max 45976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45976 Ave neighs/atom = 396.345 Neighbor list builds = 105 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 : 531020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531020 -334.18184 -334.18184 -134.7227 289.86507 -13.196559 -680.83661 -334.18184 0 531100 -334.18491 -334.18491 19.680406 -21.789972 23.919217 56.911974 -334.18491 0 531200 -334.18504 -334.18504 -12.009612 -8.3133935 -15.382359 -12.333083 -334.18504 0 531300 -334.18505 -334.18505 -0.73042622 0.034549734 -4.2212822 1.9954539 -334.18505 0 531400 -334.18505 -334.18505 -0.14429357 0.23191329 -0.70015934 0.035365355 -334.18505 0 531500 -334.18505 -334.18505 -0.35652195 -0.45833078 -0.42896738 -0.18226769 -334.18505 0 531600 -334.18505 -334.18505 -0.2578824 -0.37840322 0.069087568 -0.46433154 -334.18505 0 531700 -334.18505 -334.18505 -0.19199143 -0.035553678 -0.23624561 -0.30417501 -334.18505 0 531800 -334.18505 -334.18505 0.00060605595 -0.036494034 0.0021592325 0.036152969 -334.18505 0 531890 -334.18505 -334.18505 -0.00037436643 0.001820651 -0.0012493417 -0.0016944086 -334.18505 0 Loop time of 26.1058 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 = -334.181842438 -334.185053689 -334.185053689 Force two-norm initial, final = 0.913687 3.34636e-06 Force max component initial, final = 0.813945 2.17555e-06 Final line search alpha, max atom move = 1 2.17555e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.636 | 22.636 | 22.636 | 0.0 | 86.71 Neigh | 1.6788 | 1.6788 | 1.6788 | 0.0 | 6.43 Comm | 0.59229 | 0.59229 | 0.59229 | 0.0 | 2.27 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.002017 | 0.002017 | 0.002017 | 0.0 | 0.01 Other | | 1.196 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45992 ave 45992 max 45992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45992 Ave neighs/atom = 396.483 Neighbor list builds = 186 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531890 -334.29313 -334.29313 -136.74202 309.65938 -2.349351 -717.53609 -334.29313 0 531900 -334.29582 -334.29582 53.439811 -68.360395 -170.77513 399.45496 -334.29582 0 532000 -334.29686 -334.29686 -9.5999363 -7.2178069 -5.4007407 -16.181261 -334.29686 0 532100 -334.29686 -334.29686 -0.48938543 -0.98517231 -1.1827976 0.6998136 -334.29686 0 532200 -334.29687 -334.29687 0.033922213 -1.5494533 0.79257751 0.85864246 -334.29687 0 532300 -334.29687 -334.29687 -0.1299013 0.048719275 -0.33695918 -0.101464 -334.29687 0 532400 -334.29687 -334.29687 -0.0048791503 -0.0026307162 0.01304054 -0.025047275 -334.29687 0 532500 -334.29687 -334.29687 -0.0019804547 -0.0033796722 0.0005327282 -0.0030944202 -334.29687 0 532518 -334.29687 -334.29687 -0.0011009057 -0.00088128852 -0.00079908395 -0.0016223445 -334.29687 0 Loop time of 18.3229 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.29312622 -334.296866723 -334.296866723 Force two-norm initial, final = 0.966164 2.98698e-06 Force max component initial, final = 0.857612 1.93939e-06 Final line search alpha, max atom move = 1 1.93939e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.825 | 16.825 | 16.825 | 0.0 | 91.82 Neigh | 0.56828 | 0.56828 | 0.56828 | 0.0 | 3.10 Comm | 0.19907 | 0.19907 | 0.19907 | 0.0 | 1.09 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0013847 | 0.0013847 | 0.0013847 | 0.0 | 0.01 Other | | 0.7289 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46036 ave 46036 max 46036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46036 Ave neighs/atom = 396.862 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532518 -334.40925 -334.40925 -138.28821 302.05479 21.733526 -738.65295 -334.40925 0 532600 -334.41319 -334.41319 2.1353255 -6.6592512 -1.2954791 14.360707 -334.41319 0 532700 -334.41328 -334.41328 -0.49128965 -2.776429 -1.3649522 2.6675122 -334.41328 0 532800 -334.41328 -334.41328 1.8813296 -0.80952839 4.2371238 2.2163933 -334.41328 0 532900 -334.41328 -334.41328 -0.0285947 -0.059607002 0.060273414 -0.086450513 -334.41328 0 533000 -334.41328 -334.41328 -0.12603808 -0.12118201 -0.11863847 -0.13829376 -334.41328 0 533100 -334.41328 -334.41328 -0.014614382 0.055483671 -0.053349777 -0.045977041 -334.41328 0 533200 -334.41328 -334.41328 -0.030525436 -0.059955398 -0.0013090932 -0.030311817 -334.41328 0 533232 -334.41328 -334.41328 -0.0020196423 0.042629972 0.020597796 -0.069286695 -334.41328 0 Loop time of 20.9908 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 = -334.409251443 -334.413283427 -334.413283427 Force two-norm initial, final = 0.987327 0.000106405 Force max component initial, final = 0.882641 8.28098e-05 Final line search alpha, max atom move = 1 8.28098e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.707 | 18.707 | 18.707 | 0.0 | 89.12 Neigh | 0.91349 | 0.91349 | 0.91349 | 0.0 | 4.35 Comm | 0.50181 | 0.50181 | 0.50181 | 0.0 | 2.39 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.021895 | 0.021895 | 0.021895 | 0.0 | 0.10 Other | | 0.8465 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46061 ave 46061 max 46061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46061 Ave neighs/atom = 397.078 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 : 533232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533232 -334.52396 -334.52396 -140.23311 269.27907 36.325556 -726.30396 -334.52396 0 533300 -334.52781 -334.52781 -7.1541595 -12.161756 6.1956385 -15.496361 -334.52781 0 533400 -334.52792 -334.52792 1.2310552 0.44804093 2.8564812 0.38864345 -334.52792 0 533500 -334.52792 -334.52792 -1.669833 -0.071306772 -3.6693529 -1.2688394 -334.52792 0 533600 -334.52792 -334.52792 -0.072601633 0.3357737 0.36584376 -0.91942235 -334.52792 0 533700 -334.52792 -334.52792 -0.036139698 0.0010862669 -0.089945978 -0.019559382 -334.52792 0 533790 -334.52792 -334.52792 -0.020673995 -0.025735748 -0.029126595 -0.0071596428 -334.52792 0 Loop time of 16.6021 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 = -334.523961167 -334.527921372 -334.527921372 Force two-norm initial, final = 0.959506 6.29267e-05 Force max component initial, final = 0.867671 3.47892e-05 Final line search alpha, max atom move = 1 3.47892e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.652 | 14.652 | 14.652 | 0.0 | 88.25 Neigh | 1.0251 | 1.0251 | 1.0251 | 0.0 | 6.17 Comm | 0.3186 | 0.3186 | 0.3186 | 0.0 | 1.92 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.01 Other | | 0.6053 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46069 ave 46069 max 46069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46069 Ave neighs/atom = 397.147 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 : 533790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533790 -334.63034 -334.63034 -116.89337 225.12291 61.929336 -637.73237 -334.63034 0 533800 -334.63262 -334.63262 47.239214 107.14925 -152.62166 187.19005 -334.63262 0 533900 -334.6336 -334.6336 -2.3118548 9.4308933 -36.616297 20.249839 -334.6336 0 534000 -334.63367 -334.63367 -0.54169748 -0.36662317 -1.0062267 -0.25224254 -334.63367 0 534100 -334.63367 -334.63367 -0.22970884 -0.6349576 0.70819014 -0.76235905 -334.63367 0 534200 -334.63367 -334.63367 -0.15810042 -0.31172169 -0.014044506 -0.14853506 -334.63367 0 534300 -334.63367 -334.63367 -0.14696098 -0.46927531 0.20973094 -0.18133856 -334.63367 0 534400 -334.63367 -334.63367 -0.10793229 -0.07539482 -0.10677182 -0.14163023 -334.63367 0 534500 -334.63367 -334.63367 0.093621769 0.12355908 0.094287415 0.063018808 -334.63367 0 534600 -334.63367 -334.63367 0.0159525 0.031655023 0.0053425254 0.01085995 -334.63367 0 534700 -334.63367 -334.63367 0.00091090744 0.0016311108 0.0011642843 -6.2672776e-05 -334.63367 0 534800 -334.63367 -334.63367 1.5933039e-06 6.6600917e-06 2.8817373e-06 -4.7619171e-06 -334.63367 0 534900 -334.63367 -334.63367 -1.7853628e-08 -5.2069e-08 3.6697453e-08 -3.8189335e-08 -334.63367 0 534982 -334.63367 -334.63367 1.0591516e-08 1.8555428e-08 -2.6199673e-09 1.5839086e-08 -334.63367 0 Loop time of 34.589 on 1 procs for 1192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.630338429 -334.633671373 -334.633671373 Force two-norm initial, final = 0.842856 2.96623e-11 Force max component initial, final = 0.761672 2.21516e-11 Final line search alpha, max atom move = 1 2.21516e-11 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.647 | 31.647 | 31.647 | 0.0 | 91.49 Neigh | 0.9665 | 0.9665 | 0.9665 | 0.0 | 2.79 Comm | 0.6389 | 0.6389 | 0.6389 | 0.0 | 1.85 Output | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.00 Modify | 0.0028586 | 0.0028586 | 0.0028586 | 0.0 | 0.01 Other | | 1.333 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46061 ave 46061 max 46061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46061 Ave neighs/atom = 397.078 Neighbor list builds = 118 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534982 -334.72067 -334.72067 -101.97902 144.92602 87.967 -538.83008 -334.72067 0 535000 -334.72259 -334.72259 -18.551938 8.4602277 -45.272893 -18.843149 -334.72259 0 535100 -334.72303 -334.72303 1.383653 0.52324969 2.083199 1.5445104 -334.72303 0 535200 -334.72304 -334.72304 1.8140934 2.4760401 -0.16212947 3.1283696 -334.72304 0 535300 -334.72304 -334.72304 0.071214623 0.087240094 0.026879113 0.099524662 -334.72304 0 535400 -334.72304 -334.72304 -0.0011217046 -0.0058382576 -0.0042021139 0.0066752575 -334.72304 0 535451 -334.72304 -334.72304 0.0016346246 0.001752831 0.002430474 0.00072056897 -334.72304 0 Loop time of 13.8608 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 = -334.720667375 -334.723038647 -334.723038647 Force two-norm initial, final = 0.701992 4.31552e-06 Force max component initial, final = 0.643416 2.90171e-06 Final line search alpha, max atom move = 1 2.90171e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.309 | 12.309 | 12.309 | 0.0 | 88.81 Neigh | 0.61613 | 0.61613 | 0.61613 | 0.0 | 4.45 Comm | 0.30047 | 0.30047 | 0.30047 | 0.0 | 2.17 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.01 Other | | 0.6338 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 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 : 535451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535451 -334.78798 -334.78798 -70.559963 65.966744 125.71282 -403.35945 -334.78798 0 535500 -334.78922 -334.78922 28.457811 32.068762 0.43998033 52.864689 -334.78922 0 535600 -334.78929 -334.78929 -1.6268331 -1.1533478 -2.719694 -1.0074575 -334.78929 0 535700 -334.78929 -334.78929 -0.44439477 0.88628357 -1.5607904 -0.6586775 -334.78929 0 535800 -334.78929 -334.78929 0.017002387 -0.14090961 0.2529642 -0.061047422 -334.78929 0 535900 -334.78929 -334.78929 -0.17275548 -0.2769051 -0.21460506 -0.026756273 -334.78929 0 536000 -334.78929 -334.78929 0.034023868 0.032048102 0.027228329 0.042795172 -334.78929 0 536100 -334.78929 -334.78929 -0.00054576245 0.0008162757 -0.0015080285 -0.00094553453 -334.78929 0 536200 -334.78929 -334.78929 -1.8969389e-05 -0.00052798609 -2.2588036e-05 0.00049366596 -334.78929 0 536300 -334.78929 -334.78929 2.1908504e-08 2.0834441e-07 2.6906389e-07 -4.1168279e-07 -334.78929 0 536400 -334.78929 -334.78929 1.8246312e-09 -1.0214501e-08 4.0512136e-09 1.1637182e-08 -334.78929 0 536402 -334.78929 -334.78929 -1.1420184e-08 -7.2490382e-09 -2.6592259e-08 -4.1925427e-10 -334.78929 0 Loop time of 27.5911 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 = -334.787975067 -334.78929329 -334.78929329 Force two-norm initial, final = 0.530636 3.36037e-11 Force max component initial, final = 0.481574 3.1743e-11 Final line search alpha, max atom move = 1 3.1743e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.076 | 25.076 | 25.076 | 0.0 | 90.88 Neigh | 0.84241 | 0.84241 | 0.84241 | 0.0 | 3.05 Comm | 0.28821 | 0.28821 | 0.28821 | 0.0 | 1.04 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.00 Modify | 0.022478 | 0.022478 | 0.022478 | 0.0 | 0.08 Other | | 1.361 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 536402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536402 -334.8275 -334.8275 -34.115664 -34.42372 155.66544 -223.58871 -334.8275 0 536500 -334.82796 -334.82796 -6.0823242 -5.8588267 -0.18272553 -12.20542 -334.82796 0 536600 -334.82796 -334.82796 -0.091794403 2.5600046 -1.2744573 -1.5609305 -334.82796 0 536700 -334.82796 -334.82796 0.063823148 0.035545106 0.24889556 -0.092971218 -334.82796 0 536800 -334.82796 -334.82796 -0.00070901451 0.0046605439 -0.0059529148 -0.00083467266 -334.82796 0 536900 -334.82796 -334.82796 -8.230897e-08 2.6078656e-06 -2.6772952e-06 -1.7749731e-07 -334.82796 0 537000 -334.82796 -334.82796 2.8920303e-10 3.2414693e-09 -3.2488523e-09 8.7499204e-10 -334.82796 0 537016 -334.82796 -334.82796 1.3689985e-09 5.9590484e-10 6.6788881e-10 2.8432018e-09 -334.82796 0 Loop time of 17.7912 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 = -334.827501241 -334.827963791 -334.827963791 Force two-norm initial, final = 0.338753 5.12968e-12 Force max component initial, final = 0.266915 3.39448e-12 Final line search alpha, max atom move = 1 3.39448e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.023 | 16.023 | 16.023 | 0.0 | 90.06 Neigh | 0.7482 | 0.7482 | 0.7482 | 0.0 | 4.21 Comm | 0.24572 | 0.24572 | 0.24572 | 0.0 | 1.38 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.021729 | 0.021729 | 0.021729 | 0.0 | 0.12 Other | | 0.7524 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46110 ave 46110 max 46110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46110 Ave neighs/atom = 397.5 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 : 537016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537016 -334.83732 -334.83732 -2.2302674 -143.76487 172.05565 -34.981582 -334.83732 0 537100 -334.83739 -334.83739 -1.5733626 -2.8484557 -1.6182261 -0.25340606 -334.83739 0 537200 -334.83739 -334.83739 -1.3103753 -2.5067153 -1.0279982 -0.39641232 -334.83739 0 537300 -334.83739 -334.83739 -0.11755092 -0.68610589 -0.8484296 1.1818827 -334.83739 0 537400 -334.83739 -334.83739 0.1178434 0.11682963 0.29635306 -0.059652472 -334.83739 0 537500 -334.83739 -334.83739 -0.15763757 -0.32725111 -0.012662737 -0.13299885 -334.83739 0 537561 -334.83739 -334.83739 -0.0055289911 -0.022558857 0.0010945177 0.0048773661 -334.83739 0 Loop time of 15.2949 on 1 procs for 545 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.837321238 -334.837390787 -334.837390787 Force two-norm initial, final = 0.272136 2.7826e-05 Force max component initial, final = 0.205385 2.69326e-05 Final line search alpha, max atom move = 1 2.69326e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.313 | 14.313 | 14.313 | 0.0 | 93.58 Neigh | 0.095073 | 0.095073 | 0.095073 | 0.0 | 0.62 Comm | 0.2267 | 0.2267 | 0.2267 | 0.0 | 1.48 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.01 Other | | 0.6582 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 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 : 537561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537561 -334.81895 -334.81895 18.258995 -245.04567 185.1034 114.71925 -334.81895 0 537600 -334.81912 -334.81912 -5.4469902 12.647204 -13.201287 -15.786888 -334.81912 0 537700 -334.81913 -334.81913 1.1791636 1.9509231 2.5941065 -1.0075386 -334.81913 0 537800 -334.81913 -334.81913 -0.60241337 -0.047955882 -0.50011055 -1.2591737 -334.81913 0 537900 -334.81913 -334.81913 0.42162828 0.017737779 0.51914615 0.7280009 -334.81913 0 538000 -334.81913 -334.81913 -0.016430416 -0.0043588891 -0.012117075 -0.032815283 -334.81913 0 538100 -334.81913 -334.81913 -0.00067567409 -0.0013835754 -0.0021731037 0.0015296568 -334.81913 0 538200 -334.81913 -334.81913 -5.6223301e-05 -0.00013537098 3.2295728e-05 -6.5594655e-05 -334.81913 0 538244 -334.81913 -334.81913 -2.6473973e-06 -2.9206992e-06 -2.7522471e-06 -2.2692455e-06 -334.81913 0 Loop time of 19.2162 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 = -334.818951372 -334.819133492 -334.819133492 Force two-norm initial, final = 0.393922 8.13467e-09 Force max component initial, final = 0.292513 3.48741e-09 Final line search alpha, max atom move = 1 3.48741e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.674 | 17.674 | 17.674 | 0.0 | 91.97 Neigh | 0.16265 | 0.16265 | 0.16265 | 0.0 | 0.85 Comm | 0.31615 | 0.31615 | 0.31615 | 0.0 | 1.65 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.0014787 | 0.0014787 | 0.0014787 | 0.0 | 0.01 Other | | 1.062 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46091 ave 46091 max 46091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46091 Ave neighs/atom = 397.336 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538244 -334.77719 -334.77719 61.148825 -303.39792 201.53583 285.30857 -334.77719 0 538300 -334.77783 -334.77783 4.89314 4.2389461 8.151792 2.2886819 -334.77783 0 538400 -334.77785 -334.77785 -0.44295938 -1.2852168 0.081741524 -0.12540287 -334.77785 0 538500 -334.77785 -334.77785 -0.035509756 0.10460735 -0.18720394 -0.023932678 -334.77785 0 538600 -334.77785 -334.77785 -0.0010354587 0.0052533334 -0.025897949 0.017538239 -334.77785 0 538700 -334.77785 -334.77785 -0.00171243 -0.0016292681 -0.0020677777 -0.001440244 -334.77785 0 538782 -334.77785 -334.77785 -1.2872065e-05 -1.3288276e-05 -1.5748104e-05 -9.5798158e-06 -334.77785 0 Loop time of 15.4562 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.777193205 -334.777849729 -334.777849729 Force two-norm initial, final = 0.560544 2.72066e-08 Force max component initial, final = 0.362178 1.87967e-08 Final line search alpha, max atom move = 1 1.87967e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.051 | 14.051 | 14.051 | 0.0 | 90.91 Neigh | 0.35696 | 0.35696 | 0.35696 | 0.0 | 2.31 Comm | 0.13568 | 0.13568 | 0.13568 | 0.0 | 0.88 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.041894 | 0.041894 | 0.041894 | 0.0 | 0.27 Other | | 0.8701 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 538782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538782 -334.71889 -334.71889 75.748805 -348.769 202.13946 373.87595 -334.71889 0 538800 -334.71988 -334.71988 -2.3659444 -3.8910659 -11.516241 8.3094732 -334.71988 0 538900 -334.72003 -334.72003 2.0669816 2.4802128 1.6562096 2.0645224 -334.72003 0 539000 -334.72004 -334.72004 0.16749547 0.17538039 -0.11893342 0.44603944 -334.72004 0 539100 -334.72004 -334.72004 0.083782688 0.11888847 -0.054907917 0.18736751 -334.72004 0 539200 -334.72004 -334.72004 0.00011662026 8.4473595e-05 0.00034648239 -8.1095206e-05 -334.72004 0 539230 -334.72004 -334.72004 4.2895006e-05 -0.0003639263 -0.00010328299 0.0005958943 -334.72004 0 Loop time of 12.9941 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 = -334.718889105 -334.720035851 -334.720035851 Force two-norm initial, final = 0.669589 8.65876e-07 Force max component initial, final = 0.446348 7.11314e-07 Final line search alpha, max atom move = 1 7.11314e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.706 | 11.706 | 11.706 | 0.0 | 90.09 Neigh | 0.43383 | 0.43383 | 0.43383 | 0.0 | 3.34 Comm | 0.21959 | 0.21959 | 0.21959 | 0.0 | 1.69 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.01 Other | | 0.6336 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46046 ave 46046 max 46046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46046 Ave neighs/atom = 396.948 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 : 539230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539230 -334.65138 -334.65138 83.339926 -371.79571 187.56413 434.25135 -334.65138 0 539300 -334.65284 -334.65284 1.0276966 9.8919843 -26.510026 19.701131 -334.65284 0 539400 -334.65286 -334.65286 1.0592871 1.0558274 0.17871221 1.9433217 -334.65286 0 539500 -334.65286 -334.65286 -0.040763251 0.95055812 -0.19801028 -0.87483759 -334.65286 0 539600 -334.65286 -334.65286 0.30770485 0.83868838 -0.0065785214 0.091004693 -334.65286 0 539700 -334.65286 -334.65286 0.0040191183 0.011032145 -0.00061435564 0.0016395654 -334.65286 0 539800 -334.65286 -334.65286 0.0057165809 0.0072605712 0.006194574 0.0036945975 -334.65286 0 539900 -334.65286 -334.65286 0.001592532 0.00029715114 0.0022489273 0.0022315176 -334.65286 0 540000 -334.65286 -334.65286 -6.4322322e-06 -6.3998834e-06 -6.5533695e-06 -6.3434436e-06 -334.65286 0 540100 -334.65286 -334.65286 2.5588286e-08 2.2967022e-08 -6.7997272e-09 6.0597565e-08 -334.65286 0 540196 -334.65286 -334.65286 -3.7260954e-09 2.0955069e-09 -7.6824298e-10 -1.250555e-08 -334.65286 0 Loop time of 27.5422 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.651377058 -334.652861637 -334.652861637 Force two-norm initial, final = 0.734517 1.56306e-11 Force max component initial, final = 0.518482 1.49291e-11 Final line search alpha, max atom move = 1 1.49291e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.416 | 25.416 | 25.416 | 0.0 | 92.28 Neigh | 0.47606 | 0.47606 | 0.47606 | 0.0 | 1.73 Comm | 0.33059 | 0.33059 | 0.33059 | 0.0 | 1.20 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0021396 | 0.0021396 | 0.0021396 | 0.0 | 0.01 Other | | 1.317 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46022 ave 46022 max 46022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46022 Ave neighs/atom = 396.741 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540196 -334.5818 -334.5818 90.419175 -353.15317 171.05441 453.35629 -334.5818 0 540200 -334.5828 -334.5828 17.512452 -1.2403097 -162.56399 216.34165 -334.5828 0 540300 -334.58336 -334.58336 -30.090282 -26.815559 -35.273122 -28.182163 -334.58336 0 540400 -334.58336 -334.58336 1.1910143 0.79492221 1.6182009 1.1599199 -334.58336 0 540500 -334.58336 -334.58336 0.039110575 0.056841729 0.026592548 0.033897447 -334.58336 0 540600 -334.58336 -334.58336 0.084333366 0.093459125 0.081084775 0.078456199 -334.58336 0 540667 -334.58336 -334.58336 -0.0031731839 -0.0027705905 -0.0040382798 -0.0027106814 -334.58336 0 Loop time of 13.6642 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 = -334.581802329 -334.583362254 -334.583362254 Force two-norm initial, final = 0.73339 6.97607e-06 Force max component initial, final = 0.541358 4.82195e-06 Final line search alpha, max atom move = 1 4.82195e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.319 | 12.319 | 12.319 | 0.0 | 90.15 Neigh | 0.58628 | 0.58628 | 0.58628 | 0.0 | 4.29 Comm | 0.25415 | 0.25415 | 0.25415 | 0.0 | 1.86 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.01 Other | | 0.5035 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45807 ave 45807 max 45807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45807 Ave neighs/atom = 394.888 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 : 540667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540667 -334.51621 -334.51621 82.702267 -327.98286 144.82978 431.25989 -334.51621 0 540700 -334.51748 -334.51748 -28.656934 -30.596033 -19.806993 -35.567775 -334.51748 0 540800 -334.51759 -334.51759 -2.116834 2.0194348 -4.2246747 -4.1452622 -334.51759 0 540900 -334.51759 -334.51759 -0.19886538 -1.6538922 2.7220424 -1.6647464 -334.51759 0 541000 -334.51759 -334.51759 -0.73329116 -1.2852946 -0.74288029 -0.17169863 -334.51759 0 541100 -334.51759 -334.51759 -0.083545327 -0.2212793 0.24245769 -0.27181437 -334.51759 0 541200 -334.51759 -334.51759 -0.017044734 -0.062513901 0.11212127 -0.10074157 -334.51759 0 541245 -334.51759 -334.51759 0.012222042 -0.054616195 0.047434771 0.043847549 -334.51759 0 Loop time of 16.7072 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 = -334.516210889 -334.517588542 -334.517588542 Force two-norm initial, final = 0.686403 0.000121868 Force max component initial, final = 0.515041 6.52526e-05 Final line search alpha, max atom move = 1 6.52526e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.977 | 14.977 | 14.977 | 0.0 | 89.64 Neigh | 0.56167 | 0.56167 | 0.56167 | 0.0 | 3.36 Comm | 0.33221 | 0.33221 | 0.33221 | 0.0 | 1.99 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.01 Other | | 0.8346 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45783 ave 45783 max 45783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45783 Ave neighs/atom = 394.681 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 : 541245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541245 -334.45931 -334.45931 75.628499 -277.0359 126.24143 377.67997 -334.45931 0 541300 -334.46031 -334.46031 -5.5628367 -7.339017 3.8577182 -13.207211 -334.46031 0 541400 -334.46035 -334.46035 -0.97899724 -2.5914179 -2.8062678 2.460694 -334.46035 0 541500 -334.46035 -334.46035 -0.39008697 -0.39092196 -0.70349275 -0.075846214 -334.46035 0 541600 -334.46035 -334.46035 0.11575529 -0.06133537 -0.0679102 0.47651143 -334.46035 0 541700 -334.46035 -334.46035 -0.0001771631 0.00017063729 -0.00050321122 -0.00019891537 -334.46035 0 541747 -334.46035 -334.46035 0.00032534553 0.00032166126 0.0003404104 0.00031396494 -334.46035 0 Loop time of 14.589 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.459310078 -334.460346677 -334.460346677 Force two-norm initial, final = 0.593959 6.78339e-07 Force max component initial, final = 0.451108 4.0659e-07 Final line search alpha, max atom move = 1 4.0659e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.273 | 13.273 | 13.273 | 0.0 | 90.98 Neigh | 0.28137 | 0.28137 | 0.28137 | 0.0 | 1.93 Comm | 0.29771 | 0.29771 | 0.29771 | 0.0 | 2.04 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.01 Other | | 0.7356 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45794 ave 45794 max 45794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45794 Ave neighs/atom = 394.776 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541747 -334.41458 -334.41458 55.305222 -219.73538 90.234943 295.4161 -334.41458 0 541800 -334.4152 -334.4152 -12.612241 3.7428628 -35.796036 -5.7835496 -334.4152 0 541900 -334.41521 -334.41521 -1.4573369 -0.55738347 -4.8418309 1.0272038 -334.41521 0 542000 -334.41521 -334.41521 -0.48082309 -0.12781729 -0.14361993 -1.171032 -334.41521 0 542100 -334.41521 -334.41521 0.2104073 0.71215842 0.73877628 -0.81971279 -334.41521 0 542200 -334.41521 -334.41521 -0.033131202 -0.028788541 -0.072279412 0.0016743454 -334.41521 0 542300 -334.41521 -334.41521 0.0015660966 0.026764738 -0.0039368716 -0.018129577 -334.41521 0 542325 -334.41521 -334.41521 -0.0019778741 0.031399786 -0.01418473 -0.023148679 -334.41521 0 Loop time of 16.5732 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.414581632 -334.415213724 -334.415213724 Force two-norm initial, final = 0.464209 5.12135e-05 Force max component initial, final = 0.352891 3.75185e-05 Final line search alpha, max atom move = 1 3.75185e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.238 | 15.238 | 15.238 | 0.0 | 91.94 Neigh | 0.2705 | 0.2705 | 0.2705 | 0.0 | 1.63 Comm | 0.37907 | 0.37907 | 0.37907 | 0.0 | 2.29 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.01 Other | | 0.6841 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45774 ave 45774 max 45774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45774 Ave neighs/atom = 394.603 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542325 -334.38461 -334.38461 34.642641 -155.47002 53.008332 206.38961 -334.38461 0 542400 -334.3849 -334.3849 0.21000616 2.8630194 -1.2389452 -0.99405573 -334.3849 0 542500 -334.3849 -334.3849 0.0096365398 -0.068514014 0.13191981 -0.034496173 -334.3849 0 542600 -334.3849 -334.3849 0.10111732 -0.17161523 0.13583577 0.33913142 -334.3849 0 542700 -334.3849 -334.3849 0.0014602738 0.0037514818 0.00014195031 0.00048738944 -334.3849 0 542800 -334.3849 -334.3849 2.2984625e-06 0.00013415935 -0.00010686089 -2.0403072e-05 -334.3849 0 542880 -334.3849 -334.3849 -2.0584966e-08 -2.2285831e-07 -1.9051802e-07 3.5162143e-07 -334.3849 0 Loop time of 15.7634 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.384611387 -334.384899272 -334.384899272 Force two-norm initial, final = 0.322438 6.61217e-10 Force max component initial, final = 0.246566 4.20043e-10 Final line search alpha, max atom move = 1 4.20043e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.534 | 14.534 | 14.534 | 0.0 | 92.20 Neigh | 0.18993 | 0.18993 | 0.18993 | 0.0 | 1.20 Comm | 0.18512 | 0.18512 | 0.18512 | 0.0 | 1.17 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.062436 | 0.062436 | 0.062436 | 0.0 | 0.40 Other | | 0.7917 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45778 ave 45778 max 45778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45778 Ave neighs/atom = 394.638 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 : 542880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542880 -334.37116 -334.37116 7.8215893 -76.978389 24.249554 76.193602 -334.37116 0 542900 -334.37121 -334.37121 0.3690647 6.5988715 1.2552585 -6.7469359 -334.37121 0 543000 -334.37122 -334.37122 0.66763762 1.493279 -1.2586454 1.7682793 -334.37122 0 543100 -334.37122 -334.37122 0.0077416713 0.026322301 0.036819442 -0.039916729 -334.37122 0 543189 -334.37122 -334.37122 -0.025236579 -0.039853013 -0.032165789 -0.0036909345 -334.37122 0 Loop time of 8.82765 on 1 procs for 309 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.371156876 -334.371217909 -334.371217909 Force two-norm initial, final = 0.136354 7.60102e-05 Force max component initial, final = 0.0919686 4.76172e-05 Final line search alpha, max atom move = 1 4.76172e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1993 | 8.1993 | 8.1993 | 0.0 | 92.88 Neigh | 0.061378 | 0.061378 | 0.061378 | 0.0 | 0.70 Comm | 0.12787 | 0.12787 | 0.12787 | 0.0 | 1.45 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.01 Other | | 0.4382 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45822 ave 45822 max 45822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45822 Ave neighs/atom = 395.017 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 : 543189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543189 -334.37478 -334.37478 -17.879909 -2.707186 -16.549975 -34.382565 -334.37478 0 543200 -334.37479 -334.37479 -2.312932 -3.7532119 -2.7578457 -0.42773855 -334.37479 0 543300 -334.37479 -334.37479 0.2580257 -1.2914981 0.26958179 1.7959935 -334.37479 0 543400 -334.37479 -334.37479 0.091982581 0.40634607 -0.37227518 0.24187685 -334.37479 0 543500 -334.37479 -334.37479 0.04599557 0.063032704 0.15704373 -0.082089722 -334.37479 0 543600 -334.37479 -334.37479 -0.002107583 -4.248944e-05 -0.0042122258 -0.0020680337 -334.37479 0 543700 -334.37479 -334.37479 -1.2221797e-06 2.4442377e-05 -2.784041e-05 -2.6850634e-07 -334.37479 0 543800 -334.37479 -334.37479 1.8585687e-08 -1.0870551e-08 5.4096851e-08 1.2530762e-08 -334.37479 0 543868 -334.37479 -334.37479 7.76668e-09 5.7812246e-10 7.6770755e-09 1.5044842e-08 -334.37479 0 Loop time of 19.4868 on 1 procs for 679 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.374778327 -334.374792075 -334.374792075 Force two-norm initial, final = 0.0477064 2.09611e-11 Force max component initial, final = 0.0410786 1.79747e-11 Final line search alpha, max atom move = 1 1.79747e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.013 | 18.013 | 18.013 | 0.0 | 92.44 Neigh | 0.061129 | 0.061129 | 0.061129 | 0.0 | 0.31 Comm | 0.29693 | 0.29693 | 0.29693 | 0.0 | 1.52 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.021932 | 0.021932 | 0.021932 | 0.0 | 0.11 Other | | 1.093 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45838 ave 45838 max 45838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45838 Ave neighs/atom = 395.155 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 : 543868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543868 -334.39531 -334.39531 -25.943108 96.352956 -40.201575 -133.98071 -334.39531 0 543900 -334.39544 -334.39544 -3.1472597 -5.8874932 -3.8028426 0.24855676 -334.39544 0 544000 -334.39545 -334.39545 -0.53934379 1.2501884 0.83596427 -3.7041841 -334.39545 0 544100 -334.39545 -334.39545 0.019811363 -0.42760669 0.31884472 0.16819607 -334.39545 0 544200 -334.39545 -334.39545 0.0085948934 -0.14696731 0.11390046 0.058851522 -334.39545 0 544300 -334.39545 -334.39545 -0.014201697 0.026469035 -0.067947044 -0.0011270815 -334.39545 0 544400 -334.39545 -334.39545 0.0045983878 -0.0023022764 0.0093582089 0.0067392311 -334.39545 0 544500 -334.39545 -334.39545 -2.0137203e-06 -2.963179e-05 0.00011350908 -8.991845e-05 -334.39545 0 544600 -334.39545 -334.39545 5.1280137e-06 -2.2142644e-06 -1.2193609e-06 1.8817666e-05 -334.39545 0 544700 -334.39545 -334.39545 2.7109307e-08 -5.8906848e-08 3.7303328e-08 1.0293144e-07 -334.39545 0 544796 -334.39545 -334.39545 7.605122e-10 -2.7722669e-09 1.9498843e-10 4.858815e-09 -334.39545 0 Loop time of 26.3118 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 = -334.39531122 -334.395451896 -334.395451896 Force two-norm initial, final = 0.208419 8.54203e-12 Force max component initial, final = 0.160069 5.80513e-12 Final line search alpha, max atom move = 1 5.80513e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.625 | 24.625 | 24.625 | 0.0 | 93.59 Neigh | 0.078666 | 0.078666 | 0.078666 | 0.0 | 0.30 Comm | 0.59692 | 0.59692 | 0.59692 | 0.0 | 2.27 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0022216 | 0.0022216 | 0.0022216 | 0.0 | 0.01 Other | | 1.008 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45858 ave 45858 max 45858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45858 Ave neighs/atom = 395.328 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 : 544796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544796 -334.43148 -334.43148 -57.495896 163.19398 -72.426637 -263.25503 -334.43148 0 544800 -334.43175 -334.43175 60.530976 132.51937 -35.832373 84.90593 -334.43175 0 544900 -334.43192 -334.43192 0.85705326 3.4060148 -1.6597145 0.82485947 -334.43192 0 545000 -334.43193 -334.43193 -0.30473743 -0.49417412 -0.82293472 0.40289656 -334.43193 0 545100 -334.43193 -334.43193 -0.023309028 0.18127487 -0.34361149 0.092409529 -334.43193 0 545200 -334.43193 -334.43193 -0.0057016148 -0.0060662835 -0.00057233584 -0.010466225 -334.43193 0 545300 -334.43193 -334.43193 0.0021037693 0.00066450874 -0.0013029186 0.0069497176 -334.43193 0 545400 -334.43193 -334.43193 6.0518125e-05 6.7338455e-05 5.4689477e-05 5.9526442e-05 -334.43193 0 545500 -334.43193 -334.43193 1.153491e-06 -1.666514e-06 -4.2166366e-06 9.3436237e-06 -334.43193 0 545537 -334.43193 -334.43193 -1.2798248e-07 -9.2337559e-08 -1.7017213e-07 -1.2143774e-07 -334.43193 0 Loop time of 21.2067 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 = -334.431482558 -334.431925603 -334.431925603 Force two-norm initial, final = 0.388868 3.11695e-10 Force max component initial, final = 0.314503 2.03295e-10 Final line search alpha, max atom move = 1 2.03295e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.711 | 19.711 | 19.711 | 0.0 | 92.95 Neigh | 0.37195 | 0.37195 | 0.37195 | 0.0 | 1.75 Comm | 0.36359 | 0.36359 | 0.36359 | 0.0 | 1.71 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0017819 | 0.0017819 | 0.0017819 | 0.0 | 0.01 Other | | 0.7578 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45874 ave 45874 max 45874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45874 Ave neighs/atom = 395.466 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545537 -334.4815 -334.4815 -62.507311 238.67528 -103.05188 -323.14534 -334.4815 0 545600 -334.48225 -334.48225 6.4024107 -3.1262144 13.019474 9.3139725 -334.48225 0 545700 -334.48229 -334.48229 0.10483933 0.20689504 0.07314911 0.034473846 -334.48229 0 545800 -334.48229 -334.48229 -0.71360396 -0.83305492 -0.32545236 -0.98230461 -334.48229 0 545900 -334.48229 -334.48229 -0.55293103 0.74237078 -0.43540949 -1.9657544 -334.48229 0 546000 -334.48229 -334.48229 -0.29983174 -0.46958533 -0.30351942 -0.12639047 -334.48229 0 546100 -334.48229 -334.48229 -0.00026990391 -0.00038751317 0.00015796793 -0.0005801665 -334.48229 0 546200 -334.48229 -334.48229 8.3068306e-05 0.00032074276 -0.00053696418 0.00046542634 -334.48229 0 546300 -334.48229 -334.48229 -2.2752143e-07 2.5893615e-06 -1.9783132e-06 -1.2936126e-06 -334.48229 0 546379 -334.48229 -334.48229 -1.1648339e-08 -2.1954023e-08 -1.0471063e-08 -2.5199301e-09 -334.48229 0 Loop time of 24.3879 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 = -334.481502049 -334.4822878 -334.4822878 Force two-norm initial, final = 0.507922 3.04109e-11 Force max component initial, final = 0.386018 2.62178e-11 Final line search alpha, max atom move = 1 2.62178e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.1 | 22.1 | 22.1 | 0.0 | 90.62 Neigh | 0.75254 | 0.75254 | 0.75254 | 0.0 | 3.09 Comm | 0.42479 | 0.42479 | 0.42479 | 0.0 | 1.74 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.022279 | 0.022279 | 0.022279 | 0.0 | 0.09 Other | | 1.087 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45878 ave 45878 max 45878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45878 Ave neighs/atom = 395.5 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 : 546379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546379 -334.54225 -334.54225 -66.647047 307.35878 -128.80327 -378.49665 -334.54225 0 546400 -334.54322 -334.54322 -17.370302 -34.689114 -32.0693 14.647509 -334.54322 0 546500 -334.54339 -334.54339 0.67114991 -3.3732121 2.7993068 2.5873551 -334.54339 0 546600 -334.54339 -334.54339 -0.36946524 -1.896962 1.2121957 -0.42362938 -334.54339 0 546700 -334.54339 -334.54339 -0.037832627 -0.96142587 1.0341655 -0.18623754 -334.54339 0 546800 -334.54339 -334.54339 0.091440588 0.3787395 -0.45697742 0.35255968 -334.54339 0 546900 -334.54339 -334.54339 -0.0038038985 -0.0023754503 -0.0027112714 -0.0063249738 -334.54339 0 547000 -334.54339 -334.54339 3.1822116e-05 9.0490145e-05 1.3413933e-06 3.6348093e-06 -334.54339 0 547100 -334.54339 -334.54339 6.3134697e-07 6.2254189e-06 6.1937148e-06 -1.0525093e-05 -334.54339 0 547200 -334.54339 -334.54339 5.4216912e-08 1.2012276e-07 2.7464175e-08 1.5063804e-08 -334.54339 0 547300 -334.54339 -334.54339 -4.6217404e-10 1.1558954e-10 -3.6549002e-10 -1.1366216e-09 -334.54339 0 547394 -334.54339 -334.54339 -1.4217758e-09 -5.2413542e-10 -7.0669782e-10 -3.0344943e-09 -334.54339 0 Loop time of 30.1059 on 1 procs for 1015 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 = -334.542252982 -334.543391191 -334.543391191 Force two-norm initial, final = 0.617217 4.03062e-12 Force max component initial, final = 0.452093 3.62497e-12 Final line search alpha, max atom move = 1 3.62497e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.562 | 27.562 | 27.562 | 0.0 | 91.55 Neigh | 0.46208 | 0.46208 | 0.46208 | 0.0 | 1.53 Comm | 0.38548 | 0.38548 | 0.38548 | 0.0 | 1.28 Output | 0.022266 | 0.022266 | 0.022266 | 0.0 | 0.07 Modify | 0.022784 | 0.022784 | 0.022784 | 0.0 | 0.08 Other | | 1.651 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45879 ave 45879 max 45879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45879 Ave neighs/atom = 395.509 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547394 -334.60984 -334.60984 -88.398857 333.94499 -163.08951 -436.05205 -334.60984 0 547400 -334.6108 -334.6108 -49.842812 -41.664269 0.10371327 -107.96788 -334.6108 0 547500 -334.6113 -334.6113 12.51435 17.428119 10.583265 9.5316652 -334.6113 0 547600 -334.6113 -334.6113 0.33065394 0.33150396 0.59805945 0.062398412 -334.6113 0 547700 -334.6113 -334.6113 -0.37173153 -0.98915173 -0.23031162 0.10426877 -334.6113 0 547774 -334.6113 -334.6113 0.0056797703 -0.0028224369 -0.0022935558 0.022155304 -334.6113 0 Loop time of 12.0268 on 1 procs for 380 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 = -334.609843858 -334.61130432 -334.61130432 Force two-norm initial, final = 0.700416 3.34364e-05 Force max component initial, final = 0.520785 2.64638e-05 Final line search alpha, max atom move = 1 2.64638e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.251 | 10.251 | 10.251 | 0.0 | 85.23 Neigh | 0.63446 | 0.63446 | 0.63446 | 0.0 | 5.28 Comm | 0.40106 | 0.40106 | 0.40106 | 0.0 | 3.33 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.04146 | 0.04146 | 0.04146 | 0.0 | 0.34 Other | | 0.6988 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46103 ave 46103 max 46103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46103 Ave neighs/atom = 397.44 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 : 547774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547774 -334.67909 -334.67909 -88.080359 354.17684 -182.88418 -435.53374 -334.67909 0 547800 -334.68039 -334.68039 7.7848047 28.8293 7.818402 -13.293288 -334.68039 0 547900 -334.68061 -334.68061 -0.19253843 -0.942607 -0.25556151 0.62055322 -334.68061 0 548000 -334.68061 -334.68061 -0.10553328 -0.23304077 -0.26724611 0.18368703 -334.68061 0 548100 -334.68061 -334.68061 -0.0026041015 0.002454934 -0.0077115962 -0.0025556421 -334.68061 0 548200 -334.68061 -334.68061 -9.0031489e-05 -7.0739971e-05 -0.00011878996 -8.056454e-05 -334.68061 0 548296 -334.68061 -334.68061 -1.6839108e-08 -5.738367e-08 1.1667261e-07 -1.0980626e-07 -334.68061 0 Loop time of 16.1805 on 1 procs for 522 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 = -334.679090877 -334.680614463 -334.680614463 Force two-norm initial, final = 0.721217 2.24005e-10 Force max component initial, final = 0.520094 1.39334e-10 Final line search alpha, max atom move = 1 1.39334e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.445 | 14.445 | 14.445 | 0.0 | 89.27 Neigh | 0.75013 | 0.75013 | 0.75013 | 0.0 | 4.64 Comm | 0.22779 | 0.22779 | 0.22779 | 0.0 | 1.41 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 0.01 Other | | 0.756 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46166 ave 46166 max 46166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46166 Ave neighs/atom = 397.983 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548296 -334.74337 -334.74337 -76.173061 357.74274 -188.1189 -398.14302 -334.74337 0 548300 -334.74417 -334.74417 126.30636 156.09324 -59.217275 282.04313 -334.74417 0 548400 -334.74469 -334.74469 0.68793006 1.0820624 -0.31280863 1.2945364 -334.74469 0 548500 -334.7447 -334.7447 0.037631651 0.03912202 -0.014652285 0.088425219 -334.7447 0 548600 -334.7447 -334.7447 -0.015177913 -0.016745892 -0.0075513949 -0.021236451 -334.7447 0 548700 -334.7447 -334.7447 0.001069969 0.001329706 0.00034065871 0.0015395423 -334.7447 0 548702 -334.7447 -334.7447 0.00014698981 -0.0018770461 0.0015592059 0.00075880963 -334.7447 0 Loop time of 12.7346 on 1 procs for 406 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.743374698 -334.744699902 -334.744699902 Force two-norm initial, final = 0.691792 3.22451e-06 Force max component initial, final = 0.47538 2.24014e-06 Final line search alpha, max atom move = 1 2.24014e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.499 | 11.499 | 11.499 | 0.0 | 90.30 Neigh | 0.55088 | 0.55088 | 0.55088 | 0.0 | 4.33 Comm | 0.13886 | 0.13886 | 0.13886 | 0.0 | 1.09 Output | 0.01653 | 0.01653 | 0.01653 | 0.0 | 0.13 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.01 Other | | 0.528 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46195 ave 46195 max 46195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46195 Ave neighs/atom = 398.233 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548702 -334.7953 -334.7953 -62.09563 330.1574 -196.16319 -320.2811 -334.7953 0 548800 -334.79621 -334.79621 -0.19363307 -1.9047981 2.2131849 -0.88928609 -334.79621 0 548900 -334.79621 -334.79621 0.24156202 0.69983805 -0.040283866 0.065131864 -334.79621 0 549000 -334.79621 -334.79621 -0.12709596 -0.81708119 -0.78000166 1.215795 -334.79621 0 549100 -334.79621 -334.79621 -0.017232208 -0.11453384 0.031352695 0.031484525 -334.79621 0 549200 -334.79621 -334.79621 -0.0044839636 -0.00058148739 -0.015850885 0.0029804816 -334.79621 0 549265 -334.79621 -334.79621 0.011272856 0.0082343132 0.01260916 0.012975096 -334.79621 0 Loop time of 17.3712 on 1 procs for 563 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 = -334.795303328 -334.796208435 -334.796208435 Force two-norm initial, final = 0.607783 2.44773e-05 Force max component initial, final = 0.394161 1.54922e-05 Final line search alpha, max atom move = 1 1.54922e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.922 | 15.922 | 15.922 | 0.0 | 91.66 Neigh | 0.41235 | 0.41235 | 0.41235 | 0.0 | 2.37 Comm | 0.18724 | 0.18724 | 0.18724 | 0.0 | 1.08 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0015972 | 0.0015972 | 0.0015972 | 0.0 | 0.01 Other | | 0.8475 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46211 ave 46211 max 46211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46211 Ave neighs/atom = 398.371 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 : 549265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549265 -334.82791 -334.82791 -45.480394 279.43067 -195.84897 -220.02288 -334.82791 0 549300 -334.82829 -334.82829 1.0657751 3.8512114 -3.9762365 3.3223504 -334.82829 0 549400 -334.82833 -334.82833 0.2499107 -1.190088 0.08427651 1.8555436 -334.82833 0 549500 -334.82833 -334.82833 -0.65953087 -0.93765998 0.2382486 -1.2791812 -334.82833 0 549600 -334.82833 -334.82833 -0.082809662 -0.32312977 -0.27345714 0.34815792 -334.82833 0 549700 -334.82833 -334.82833 -0.0013216244 0.0011163472 -0.019071551 0.013990331 -334.82833 0 549747 -334.82833 -334.82833 0.011110502 0.018075695 0.0029707966 0.012285015 -334.82833 0 Loop time of 14.8848 on 1 procs for 482 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 = -334.827909466 -334.828331635 -334.828331635 Force two-norm initial, final = 0.490152 2.77479e-05 Force max component initial, final = 0.33357 2.15702e-05 Final line search alpha, max atom move = 1 2.15702e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.508 | 13.508 | 13.508 | 0.0 | 90.75 Neigh | 0.33002 | 0.33002 | 0.33002 | 0.0 | 2.22 Comm | 0.20474 | 0.20474 | 0.20474 | 0.0 | 1.38 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.01 Other | | 0.8407 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46191 ave 46191 max 46191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46191 Ave neighs/atom = 398.198 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 : 549747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549747 -334.83501 -334.83501 -7.7386894 204.27277 -182.8383 -44.65053 -334.83501 0 549800 -334.83509 -334.83509 -1.2919124 -5.041373 1.435991 -0.27035513 -334.83509 0 549900 -334.83509 -334.83509 3.0511351 2.388221 1.0507865 5.7143977 -334.83509 0 550000 -334.83509 -334.83509 -0.04575466 -0.62632518 -1.8204922 2.3095534 -334.83509 0 550100 -334.83509 -334.83509 0.28879531 1.0228646 -1.992158 1.8356793 -334.83509 0 550200 -334.83509 -334.83509 0.062861733 -0.03517691 0.2259773 -0.0022151895 -334.83509 0 550300 -334.83509 -334.83509 0.005431245 0.0064393483 -0.022357894 0.032212281 -334.83509 0 550400 -334.83509 -334.83509 3.2775469e-05 3.5827622e-05 6.1380823e-05 1.1179624e-06 -334.83509 0 550419 -334.83509 -334.83509 -4.7773491e-06 -1.1677476e-05 -1.2710162e-05 1.0055591e-05 -334.83509 0 Loop time of 20.2171 on 1 procs for 672 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 = -334.835009507 -334.835092713 -334.835092713 Force two-norm initial, final = 0.332374 4.69232e-08 Force max component initial, final = 0.243835 1.51744e-08 Final line search alpha, max atom move = 1 1.51744e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.758 | 18.758 | 18.758 | 0.0 | 92.78 Neigh | 0.24647 | 0.24647 | 0.24647 | 0.0 | 1.22 Comm | 0.30407 | 0.30407 | 0.30407 | 0.0 | 1.50 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0018027 | 0.0018027 | 0.0018027 | 0.0 | 0.01 Other | | 0.9061 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46151 ave 46151 max 46151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46151 Ave neighs/atom = 397.853 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 : 550419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550419 -334.81311 -334.81311 25.19247 107.38944 -158.97054 127.15851 -334.81311 0 550500 -334.81329 -334.81329 -0.2970245 -5.1599564 0.59740772 3.6714752 -334.81329 0 550600 -334.81329 -334.81329 -1.6464676 -2.2961392 -0.48638626 -2.1568773 -334.81329 0 550700 -334.81329 -334.81329 -0.60852637 -0.82514365 -0.43993786 -0.56049759 -334.81329 0 550800 -334.81329 -334.81329 -0.034232431 -0.38092045 0.13156096 0.1466622 -334.81329 0 550835 -334.81329 -334.81329 -0.04798867 -0.025763251 -0.017920449 -0.10028231 -334.81329 0 Loop time of 11.9216 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.813113546 -334.813293401 -334.813293401 Force two-norm initial, final = 0.279613 0.000149261 Force max component initial, final = 0.189756 0.000119697 Final line search alpha, max atom move = 1 0.000119697 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.141 | 11.141 | 11.141 | 0.0 | 93.45 Neigh | 0.15018 | 0.15018 | 0.15018 | 0.0 | 1.26 Comm | 0.17778 | 0.17778 | 0.17778 | 0.0 | 1.49 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.01 Other | | 0.4518 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46150 ave 46150 max 46150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46150 Ave neighs/atom = 397.845 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 : 550835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550835 -334.7617 -334.7617 54.399057 -9.8361979 -140.19268 313.22604 -334.7617 0 550900 -334.76249 -334.76249 -6.0079498 -20.575701 13.942926 -11.391075 -334.76249 0 551000 -334.76251 -334.76251 -0.89684099 -1.9862712 -2.6236409 1.9193891 -334.76251 0 551100 -334.76251 -334.76251 -0.06959018 0.047037327 -1.6953031 1.4394953 -334.76251 0 551200 -334.76251 -334.76251 -0.3147026 -0.43240774 -0.44643897 -0.06526109 -334.76251 0 551300 -334.76251 -334.76251 0.055997738 0.05207981 0.085598691 0.030314713 -334.76251 0 551400 -334.76251 -334.76251 -0.0024283886 -0.003347175 -0.0025833057 -0.0013546852 -334.76251 0 551500 -334.76251 -334.76251 0.0003985504 0.0041525531 0.00026505039 -0.0032219523 -334.76251 0 551600 -334.76251 -334.76251 -1.1995824e-05 -9.393198e-06 -1.440631e-05 -1.2187964e-05 -334.76251 0 551700 -334.76251 -334.76251 1.1886728e-08 6.6048968e-09 1.6731661e-08 1.2323626e-08 -334.76251 0 551720 -334.76251 -334.76251 -5.414624e-09 -5.7713085e-09 -4.0244849e-09 -6.4480788e-09 -334.76251 0 Loop time of 25.5114 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.761703439 -334.762513785 -334.762513785 Force two-norm initial, final = 0.425809 1.43781e-11 Force max component initial, final = 0.373897 7.69612e-12 Final line search alpha, max atom move = 1 7.69612e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.353 | 23.353 | 23.353 | 0.0 | 91.54 Neigh | 0.6323 | 0.6323 | 0.6323 | 0.0 | 2.48 Comm | 0.4305 | 0.4305 | 0.4305 | 0.0 | 1.69 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.00 Modify | 0.022444 | 0.022444 | 0.022444 | 0.0 | 0.09 Other | | 1.073 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46130 ave 46130 max 46130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46130 Ave neighs/atom = 397.672 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551720 -334.68382 -334.68382 91.477934 -102.44275 -109.72833 486.60488 -334.68382 0 551800 -334.68561 -334.68561 -8.5137039 -14.747818 -22.593371 11.800078 -334.68561 0 551900 -334.68564 -334.68564 -0.51642171 -4.5498703 4.2783595 -1.2777543 -334.68564 0 552000 -334.68565 -334.68565 -0.0067695703 -0.6681257 0.81732131 -0.16950433 -334.68565 0 552100 -334.68565 -334.68565 -0.12143254 -1.1870044 -0.34619148 1.1688982 -334.68565 0 552200 -334.68565 -334.68565 0.076769467 0.032677666 -0.18028045 0.37791118 -334.68565 0 552300 -334.68565 -334.68565 0.042664472 0.047878255 0.043881384 0.036233777 -334.68565 0 552400 -334.68565 -334.68565 -0.044073724 -0.053897473 -0.02799201 -0.050331689 -334.68565 0 552500 -334.68565 -334.68565 -1.7102304e-05 5.8613255e-05 1.1881069e-05 -0.00012180123 -334.68565 0 552600 -334.68565 -334.68565 -5.9750373e-07 1.930011e-06 3.1249304e-07 -4.0350153e-06 -334.68565 0 552700 -334.68565 -334.68565 -6.7632792e-08 -7.3293901e-08 -4.5049986e-08 -8.4554489e-08 -334.68565 0 552706 -334.68565 -334.68565 1.278985e-08 1.0376533e-08 -3.373642e-08 6.1729436e-08 -334.68565 0 Loop time of 28.9306 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 = -334.683820893 -334.685647168 -334.685647168 Force two-norm initial, final = 0.632888 8.53223e-11 Force max component initial, final = 0.580906 7.36798e-11 Final line search alpha, max atom move = 1 7.36798e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.817 | 25.817 | 25.817 | 0.0 | 89.24 Neigh | 1.1058 | 1.1058 | 1.1058 | 0.0 | 3.82 Comm | 0.60712 | 0.60712 | 0.60712 | 0.0 | 2.10 Output | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.00 Modify | 0.0022213 | 0.0022213 | 0.0022213 | 0.0 | 0.01 Other | | 1.398 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46154 ave 46154 max 46154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46154 Ave neighs/atom = 397.879 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552706 -334.58551 -334.58551 130.43188 -179.85835 -71.216569 642.37055 -334.58551 0 552800 -334.58848 -334.58848 -6.6513056 -10.469682 -22.274692 12.790457 -334.58848 0 552900 -334.5885 -334.5885 0.19402246 0.89051925 0.32372056 -0.63217244 -334.5885 0 553000 -334.5885 -334.5885 0.95979249 0.15644729 1.9181725 0.80475772 -334.5885 0 553100 -334.5885 -334.5885 0.087397907 0.0030188495 0.14761687 0.111558 -334.5885 0 553200 -334.5885 -334.5885 -0.00035786103 -2.9193741e-05 -0.00070098686 -0.00034340249 -334.5885 0 553256 -334.5885 -334.5885 -0.00010396249 -0.00010543312 -0.00010023438 -0.00010621997 -334.5885 0 Loop time of 15.9163 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 = -334.585513351 -334.588500092 -334.588500092 Force two-norm initial, final = 0.832076 2.16674e-07 Force max component initial, final = 0.76696 1.26797e-07 Final line search alpha, max atom move = 1 1.26797e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.608 | 14.608 | 14.608 | 0.0 | 91.78 Neigh | 0.33411 | 0.33411 | 0.33411 | 0.0 | 2.10 Comm | 0.28034 | 0.28034 | 0.28034 | 0.0 | 1.76 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.01 Other | | 0.6927 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46107 ave 46107 max 46107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46107 Ave neighs/atom = 397.474 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 : 553256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553256 -334.47426 -334.47426 145.4083 -257.1411 -51.313387 744.67939 -334.47426 0 553300 -334.47802 -334.47802 -32.023186 -19.205991 -19.115567 -57.748001 -334.47802 0 553400 -334.47818 -334.47818 3.1157958 5.8845643 -4.1223444 7.5851675 -334.47818 0 553500 -334.47819 -334.47819 0.88039 0.17333741 1.8666035 0.60122906 -334.47819 0 553600 -334.47819 -334.47819 -0.017993032 -0.098057086 0.033111468 0.010966523 -334.47819 0 553700 -334.47819 -334.47819 0.055867132 0.15368627 0.038865548 -0.024950418 -334.47819 0 553800 -334.47819 -334.47819 -0.038671402 -0.071305025 -0.028242134 -0.016467047 -334.47819 0 553900 -334.47819 -334.47819 0.0018904526 0.012474791 -0.0038545629 -0.0029488707 -334.47819 0 554000 -334.47819 -334.47819 0.018927695 0.012593532 0.026139931 0.018049622 -334.47819 0 554100 -334.47819 -334.47819 1.582859e-06 6.0272602e-06 -1.2056549e-05 1.0777866e-05 -334.47819 0 554200 -334.47819 -334.47819 -4.3839285e-08 7.7845427e-08 -6.0276252e-08 -1.4908703e-07 -334.47819 0 554300 -334.47819 -334.47819 -1.078023e-09 3.6957632e-10 2.6263209e-09 -6.2299662e-09 -334.47819 0 554302 -334.47819 -334.47819 1.1367864e-08 1.2736633e-08 4.4875864e-09 1.6879374e-08 -334.47819 0 Loop time of 29.9582 on 1 procs for 1046 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.474263429 -334.478185249 -334.478185249 Force two-norm initial, final = 0.977266 2.66033e-11 Force max component initial, final = 0.88928 2.01526e-11 Final line search alpha, max atom move = 1 2.01526e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.326 | 27.326 | 27.326 | 0.0 | 91.21 Neigh | 0.5111 | 0.5111 | 0.5111 | 0.0 | 1.71 Comm | 0.56088 | 0.56088 | 0.56088 | 0.0 | 1.87 Output | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.00 Modify | 0.0022919 | 0.0022919 | 0.0022919 | 0.0 | 0.01 Other | | 1.558 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46074 ave 46074 max 46074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46074 Ave neighs/atom = 397.19 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 : 554302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554302 -334.35785 -334.35785 150.76489 -293.10229 -24.855233 770.2522 -334.35785 0 554400 -334.36214 -334.36214 1.0488259 1.0594258 -0.17701412 2.264066 -334.36214 0 554500 -334.36216 -334.36216 1.8715686 3.9367026 -0.68859912 2.3666023 -334.36216 0 554600 -334.36216 -334.36216 1.3722135 0.51997037 1.9903894 1.6062806 -334.36216 0 554700 -334.36216 -334.36216 0.27525019 0.20926885 0.29051436 0.32596737 -334.36216 0 554800 -334.36216 -334.36216 0.26529029 0.24723768 0.29964201 0.24899118 -334.36216 0 554900 -334.36216 -334.36216 -0.094285846 -0.12832017 -0.098269393 -0.056267978 -334.36216 0 555000 -334.36216 -334.36216 0.022966661 0.037663145 0.059841564 -0.028604726 -334.36216 0 555099 -334.36216 -334.36216 0.0014159549 0.0017990435 0.0017718844 0.00067693673 -334.36216 0 Loop time of 22.9055 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 = -334.357854979 -334.362159559 -334.362159559 Force two-norm initial, final = 1.02176 3.79614e-06 Force max component initial, final = 0.920042 2.15006e-06 Final line search alpha, max atom move = 1 2.15006e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.74 | 20.74 | 20.74 | 0.0 | 90.54 Neigh | 0.78995 | 0.78995 | 0.78995 | 0.0 | 3.45 Comm | 0.38849 | 0.38849 | 0.38849 | 0.0 | 1.70 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0017071 | 0.0017071 | 0.0017071 | 0.0 | 0.01 Other | | 0.9855 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46009 ave 46009 max 46009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46009 Ave neighs/atom = 396.629 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555099 -334.32062 -334.32062 45.928726 -14.143874 -113.14512 265.07517 -334.32062 0 555100 -334.32066 -334.32066 -33.743579 -17.724901 -39.013529 -44.492306 -334.32066 0 555200 -334.32114 -334.32114 1.0222081 0.90940091 1.6341146 0.52310883 -334.32114 0 555300 -334.32114 -334.32114 -0.23032758 -0.038374451 -0.026299232 -0.62630906 -334.32114 0 555400 -334.32114 -334.32114 -0.29094714 -0.37362597 -0.3831344 -0.11608106 -334.32114 0 555500 -334.32114 -334.32114 0.12463356 0.11873568 0.021728076 0.23343693 -334.32114 0 555600 -334.32114 -334.32114 -0.0034780316 -0.050065392 0.0051297227 0.034501574 -334.32114 0 555689 -334.32114 -334.32114 -0.0015294339 -0.00097596001 -0.0077262863 0.0041139446 -334.32114 0 Loop time of 16.6203 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 = -334.320624087 -334.321136076 -334.321136076 Force two-norm initial, final = 0.357186 1.47722e-05 Force max component initial, final = 0.316707 9.23267e-06 Final line search alpha, max atom move = 1 9.23267e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.334 | 15.334 | 15.334 | 0.0 | 92.26 Neigh | 0.33433 | 0.33433 | 0.33433 | 0.0 | 2.01 Comm | 0.14277 | 0.14277 | 0.14277 | 0.0 | 0.86 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 0.01 Other | | 0.8078 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46222 ave 46222 max 46222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46222 Ave neighs/atom = 398.466 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 : 555689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555689 -334.19723 -334.19723 168.66971 -299.17312 -24.595393 829.77763 -334.19723 0 555700 -334.20073 -334.20073 -34.845065 -41.589627 -17.963217 -44.98235 -334.20073 0 555800 -334.20174 -334.20174 2.2543836 7.2308761 -2.9316045 2.4638793 -334.20174 0 555900 -334.20177 -334.20177 -0.39698248 -0.9546063 -0.25076859 0.014427471 -334.20177 0 556000 -334.20177 -334.20177 -0.32089403 -0.327433 -0.64586475 0.010615672 -334.20177 0 556093 -334.20177 -334.20177 3.3387307e-05 -0.0002567676 0.00032142686 3.5502665e-05 -334.20177 0 Loop time of 11.827 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 = -334.197232436 -334.201765817 -334.201765817 Force two-norm initial, final = 1.09172 7.17831e-07 Force max component initial, final = 0.991488 3.84143e-07 Final line search alpha, max atom move = 1 3.84143e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.686 | 10.686 | 10.686 | 0.0 | 90.35 Neigh | 0.49624 | 0.49624 | 0.49624 | 0.0 | 4.20 Comm | 0.14381 | 0.14381 | 0.14381 | 0.0 | 1.22 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.01 Other | | 0.5 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46176 ave 46176 max 46176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46176 Ave neighs/atom = 398.069 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 : 556093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556093 -334.08656 -334.08656 153.36347 -316.14676 -13.445997 789.68316 -334.08656 0 556100 -334.08937 -334.08937 46.95652 340.83153 84.290706 -284.25268 -334.08937 0 556200 -334.09053 -334.09053 2.2390857 -8.5393743 -1.3391153 16.595747 -334.09053 0 556300 -334.09055 -334.09055 1.2999776 3.6405028 0.65124629 -0.39181629 -334.09055 0 556400 -334.09055 -334.09055 0.36529022 0.019151097 0.50186906 0.57485051 -334.09055 0 556500 -334.09055 -334.09055 0.0051701087 0.029160507 -0.0084917751 -0.0051584053 -334.09055 0 556546 -334.09055 -334.09055 0.0018650281 0.0016142876 0.0023447881 0.0016360084 -334.09055 0 Loop time of 13.3813 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.086563226 -334.090548146 -334.090548146 Force two-norm initial, final = 1.05063 4.08723e-06 Force max component initial, final = 0.943835 2.80299e-06 Final line search alpha, max atom move = 1 2.80299e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.592 | 11.592 | 11.592 | 0.0 | 86.63 Neigh | 0.68176 | 0.68176 | 0.68176 | 0.0 | 5.09 Comm | 0.48035 | 0.48035 | 0.48035 | 0.0 | 3.59 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.01 Other | | 0.6264 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46093 ave 46093 max 46093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46093 Ave neighs/atom = 397.353 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556546 -333.98835 -333.98835 134.4451 -286.38423 -10.825578 700.54511 -333.98835 0 556600 -333.99142 -333.99142 4.5735445 18.022859 -0.59316013 -3.7090654 -333.99142 0 556700 -333.9915 -333.9915 -5.0606017 -4.9125722 -3.5711345 -6.6980986 -333.9915 0 556800 -333.9915 -333.9915 -0.1866732 -0.76507178 1.0719851 -0.86693292 -333.9915 0 556900 -333.9915 -333.9915 -0.00097805344 -0.0037462214 0.0045154363 -0.0037033752 -333.9915 0 557000 -333.9915 -333.9915 -0.11036424 -0.013344728 -0.077679887 -0.24006809 -333.9915 0 557078 -333.9915 -333.9915 -0.0050934037 0.0032366224 0.00025861137 -0.018775445 -333.9915 0 Loop time of 15.433 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 = -333.988348315 -333.991499101 -333.991499101 Force two-norm initial, final = 0.935081 3.1877e-05 Force max component initial, final = 0.837513 2.24433e-05 Final line search alpha, max atom move = 1 2.24433e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.85 | 13.85 | 13.85 | 0.0 | 89.74 Neigh | 0.36339 | 0.36339 | 0.36339 | 0.0 | 2.35 Comm | 0.36167 | 0.36167 | 0.36167 | 0.0 | 2.34 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.01 Other | | 0.8564 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46083 ave 46083 max 46083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46083 Ave neighs/atom = 397.267 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 : 557078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557078 -333.90564 -333.90564 109.07898 -249.62619 -7.9598802 584.82299 -333.90564 0 557100 -333.90765 -333.90765 -66.068401 -70.032748 -16.069933 -112.10252 -333.90765 0 557200 -333.90784 -333.90784 2.5402687 2.9307514 -2.123432 6.8134867 -333.90784 0 557300 -333.90784 -333.90784 -0.14919906 0.20017983 -0.91763738 0.26986038 -333.90784 0 557400 -333.90784 -333.90784 0.04822219 -0.053906914 0.14107813 0.057495356 -333.90784 0 557464 -333.90784 -333.90784 0.001073792 0.00081763224 0.0011780458 0.001225698 -333.90784 0 Loop time of 11.3777 on 1 procs for 386 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.90564201 -333.90784199 -333.90784199 Force two-norm initial, final = 0.785949 3.36905e-06 Force max component initial, final = 0.699333 1.46554e-06 Final line search alpha, max atom move = 1 1.46554e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7032 | 9.7032 | 9.7032 | 0.0 | 85.28 Neigh | 0.51717 | 0.51717 | 0.51717 | 0.0 | 4.55 Comm | 0.40699 | 0.40699 | 0.40699 | 0.0 | 3.58 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.017108 | 0.017108 | 0.017108 | 0.0 | 0.15 Other | | 0.7331 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46036 ave 46036 max 46036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46036 Ave neighs/atom = 396.862 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 : 557464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557464 -333.84046 -333.84046 90.935978 -201.77729 -0.058348787 474.64357 -333.84046 0 557500 -333.84179 -333.84179 -1.1812103 -0.27167555 -9.2473728 5.9754175 -333.84179 0 557600 -333.84185 -333.84185 -2.4683415 -2.7156091 -1.5510161 -3.1383993 -333.84185 0 557700 -333.84185 -333.84185 -0.9764095 -0.17261141 -0.51874825 -2.2378688 -333.84185 0 557800 -333.84185 -333.84185 -0.047990015 0.29856121 -0.57195519 0.12942393 -333.84185 0 557900 -333.84186 -333.84186 0.065109797 0.024659656 0.06272823 0.1079415 -333.84186 0 558000 -333.84186 -333.84186 -0.00050404982 0.0065657387 -0.0013327449 -0.0067451432 -333.84186 0 558100 -333.84186 -333.84186 -0.00011301911 -0.00015784239 -0.00027965877 9.8443841e-05 -333.84186 0 558200 -333.84186 -333.84186 -5.5392515e-09 2.5675297e-06 3.1257565e-06 -5.709904e-06 -333.84186 0 558233 -333.84186 -333.84186 -1.1331101e-06 -1.1418409e-06 -1.0340704e-06 -1.2234191e-06 -333.84186 0 Loop time of 21.8708 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.840460819 -333.841855241 -333.841855241 Force two-norm initial, final = 0.636526 2.58129e-09 Force max component initial, final = 0.567691 1.46314e-09 Final line search alpha, max atom move = 1 1.46314e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.788 | 19.788 | 19.788 | 0.0 | 90.48 Neigh | 0.24523 | 0.24523 | 0.24523 | 0.0 | 1.12 Comm | 0.44314 | 0.44314 | 0.44314 | 0.0 | 2.03 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.022083 | 0.022083 | 0.022083 | 0.0 | 0.10 Other | | 1.372 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46016 ave 46016 max 46016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46016 Ave neighs/atom = 396.69 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 : 558233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558233 -333.7944 -333.7944 58.568829 -154.34228 0.12164728 329.92712 -333.7944 0 558300 -333.79508 -333.79508 -4.1194919 -3.9587736 -0.22792828 -8.1717738 -333.79508 0 558400 -333.79509 -333.79509 -0.59234562 -0.73696854 0.42970977 -1.4697781 -333.79509 0 558500 -333.79509 -333.79509 0.052525267 0.064142624 0.061015123 0.032418055 -333.79509 0 558600 -333.79509 -333.79509 -0.010201582 -0.011287728 -0.023021943 0.0037049254 -333.79509 0 558700 -333.79509 -333.79509 -0.0041532931 -0.0021504083 -0.006234348 -0.0040751229 -333.79509 0 558800 -333.79509 -333.79509 -8.1131108e-06 1.1639951e-06 -2.2675916e-05 -2.8274115e-06 -333.79509 0 558900 -333.79509 -333.79509 -1.3995123e-07 -3.1794012e-07 -4.4064822e-08 -5.7848733e-08 -333.79509 0 559000 -333.79509 -333.79509 1.4131306e-08 1.6899748e-08 2.3503395e-08 1.9907751e-09 -333.79509 0 559054 -333.79509 -333.79509 4.98377e-09 5.444023e-09 5.4839975e-09 4.0232896e-09 -333.79509 0 Loop time of 23.4448 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 = -333.794395743 -333.795085506 -333.795085506 Force two-norm initial, final = 0.449574 1.23634e-11 Force max component initial, final = 0.394669 6.56055e-12 Final line search alpha, max atom move = 1 6.56055e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.34 | 21.34 | 21.34 | 0.0 | 91.02 Neigh | 0.33926 | 0.33926 | 0.33926 | 0.0 | 1.45 Comm | 0.34991 | 0.34991 | 0.34991 | 0.0 | 1.49 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.042562 | 0.042562 | 0.042562 | 0.0 | 0.18 Other | | 1.373 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45996 ave 45996 max 45996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45996 Ave neighs/atom = 396.517 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559054 -333.76828 -333.76828 35.281527 -88.279736 7.4452909 186.67903 -333.76828 0 559100 -333.7685 -333.7685 2.253738 -1.4877941 2.7392339 5.5097743 -333.7685 0 559200 -333.76851 -333.76851 -0.74121978 -0.8085326 -0.22651412 -1.1886126 -333.76851 0 559300 -333.76851 -333.76851 -1.3714313 -1.2646286 -0.71645009 -2.133215 -333.76851 0 559400 -333.76851 -333.76851 -0.20972615 -0.46183516 -0.19400216 0.026658879 -333.76851 0 559500 -333.76851 -333.76851 -0.0045673692 -0.043837621 0.012745771 0.017389743 -333.76851 0 559600 -333.76851 -333.76851 -0.00026431439 0.0021753678 -0.002174771 -0.00079353991 -333.76851 0 559684 -333.76851 -333.76851 -5.954146e-05 -0.00043342122 -0.0002543455 0.00050914234 -333.76851 0 Loop time of 17.8301 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 = -333.768284917 -333.768512558 -333.768512558 Force two-norm initial, final = 0.255248 8.84086e-07 Force max component initial, final = 0.223335 6.09099e-07 Final line search alpha, max atom move = 1 6.09099e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.335 | 16.335 | 16.335 | 0.0 | 91.62 Neigh | 0.22037 | 0.22037 | 0.22037 | 0.0 | 1.24 Comm | 0.15335 | 0.15335 | 0.15335 | 0.0 | 0.86 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.01 Other | | 1.12 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45868 ave 45868 max 45868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45868 Ave neighs/atom = 395.414 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 : 559684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559684 -333.7627 -333.7627 6.146271 -19.307953 2.819621 34.927145 -333.7627 0 559700 -333.76271 -333.76271 10.516467 5.4742427 13.540959 12.534199 -333.76271 0 559800 -333.76272 -333.76272 0.19354363 0.63022795 -0.75789827 0.7083012 -333.76272 0 559900 -333.76272 -333.76272 0.00536793 -0.03404081 -0.036806492 0.086951092 -333.76272 0 560000 -333.76272 -333.76272 -0.00025374645 -0.00072810939 -0.002346753 0.002313623 -333.76272 0 560100 -333.76272 -333.76272 2.0878711e-06 4.0139819e-05 -3.4941413e-05 1.0652067e-06 -333.76272 0 560167 -333.76272 -333.76272 4.6666707e-07 3.8292813e-07 1.975787e-07 8.1949437e-07 -333.76272 0 Loop time of 13.6124 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 = -333.762697311 -333.762718247 -333.762718247 Force two-norm initial, final = 0.0515333 1.19534e-09 Force max component initial, final = 0.041788 9.80466e-10 Final line search alpha, max atom move = 1 9.80466e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.667 | 12.667 | 12.667 | 0.0 | 93.05 Neigh | 0.092978 | 0.092978 | 0.092978 | 0.0 | 0.68 Comm | 0.26254 | 0.26254 | 0.26254 | 0.0 | 1.93 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.01 Other | | 0.5887 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45888 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45888 Ave neighs/atom = 395.586 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 : 560167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560167 -333.77776 -333.77776 -21.228381 45.014982 -1.8610569 -106.83907 -333.77776 0 560200 -333.77783 -333.77783 -4.597208 -6.6790236 -2.4260822 -4.6865182 -333.77783 0 560300 -333.77784 -333.77784 -0.29547944 -1.285899 -0.13002197 0.52948268 -333.77784 0 560400 -333.77784 -333.77784 -0.7220847 -1.1916592 0.10100059 -1.0755956 -333.77784 0 560500 -333.77784 -333.77784 -0.29923913 -0.21285024 -0.18967139 -0.49519577 -333.77784 0 560600 -333.77784 -333.77784 0.057574465 0.38186696 0.18265479 -0.39179836 -333.77784 0 560667 -333.77784 -333.77784 0.0012144654 0.0025761781 0.0017769953 -0.00070977721 -333.77784 0 Loop time of 14.3276 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 = -333.77775749 -333.777841727 -333.777841727 Force two-norm initial, final = 0.143858 4.93355e-06 Force max component initial, final = 0.127827 3.08206e-06 Final line search alpha, max atom move = 1 3.08206e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.983 | 12.983 | 12.983 | 0.0 | 90.61 Neigh | 0.31688 | 0.31688 | 0.31688 | 0.0 | 2.21 Comm | 0.3401 | 0.3401 | 0.3401 | 0.0 | 2.37 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.01 Other | | 0.6865 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45916 ave 45916 max 45916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45916 Ave neighs/atom = 395.828 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 : 560667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560667 -333.81326 -333.81326 -56.665891 96.39746 -5.216304 -261.17883 -333.81326 0 560700 -333.81365 -333.81365 0.89587117 11.833942 5.6455067 -14.791835 -333.81365 0 560800 -333.81368 -333.81368 0.27366406 1.8567677 1.8435514 -2.879327 -333.81368 0 560900 -333.81368 -333.81368 0.017002712 -0.13683956 -0.16083708 0.34868478 -333.81368 0 561000 -333.81368 -333.81368 -0.0012541381 0.0075776176 0.011309582 -0.022649614 -333.81368 0 561100 -333.81368 -333.81368 -0.0029077098 -0.0057249076 0.00012098641 -0.0031192081 -333.81368 0 561141 -333.81368 -333.81368 0.00012607193 0.00020152786 8.9156447e-05 8.7531485e-05 -333.81368 0 Loop time of 13.7352 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.8132642 -333.813682995 -333.813682995 Force two-norm initial, final = 0.343573 3.1503e-07 Force max component initial, final = 0.312475 2.41069e-07 Final line search alpha, max atom move = 1 2.41069e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.561 | 12.561 | 12.561 | 0.0 | 91.45 Neigh | 0.42826 | 0.42826 | 0.42826 | 0.0 | 3.12 Comm | 0.28263 | 0.28263 | 0.28263 | 0.0 | 2.06 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.01 Other | | 0.4619 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46085 ave 46085 max 46085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46085 Ave neighs/atom = 397.284 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 : 561141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561141 -333.86839 -333.86839 -71.43128 170.07032 -0.060917868 -384.30324 -333.86839 0 561200 -333.86932 -333.86932 -8.0189122 -11.674307 -11.703098 -0.67933111 -333.86932 0 561300 -333.86935 -333.86935 0.51832135 0.27823394 0.88047623 0.39625389 -333.86935 0 561400 -333.86935 -333.86935 0.26683338 0.18869249 0.49339863 0.11840901 -333.86935 0 561500 -333.86935 -333.86935 -0.23551088 -0.3043366 -0.69165791 0.28946187 -333.86935 0 561600 -333.86935 -333.86935 0.0051944552 0.021572554 0.043992259 -0.049981448 -333.86935 0 561700 -333.86935 -333.86935 3.5061774e-05 0.00013038046 6.9126271e-05 -9.4321404e-05 -333.86935 0 561800 -333.86935 -333.86935 1.9271118e-06 2.6367186e-06 2.8421949e-06 3.0242191e-07 -333.86935 0 561900 -333.86935 -333.86935 -7.2307087e-08 -1.2863345e-07 -2.0704754e-07 1.1875972e-07 -333.86935 0 561982 -333.86935 -333.86935 5.8968292e-10 9.7526584e-10 1.7517496e-09 -9.579667e-10 -333.86935 0 Loop time of 24.1038 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 = -333.868392852 -333.86935284 -333.86935284 Force two-norm initial, final = 0.518733 4.06068e-12 Force max component initial, final = 0.459736 2.09542e-12 Final line search alpha, max atom move = 1 2.09542e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.229 | 22.229 | 22.229 | 0.0 | 92.22 Neigh | 0.36282 | 0.36282 | 0.36282 | 0.0 | 1.51 Comm | 0.5081 | 0.5081 | 0.5081 | 0.0 | 2.11 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.0020506 | 0.0020506 | 0.0020506 | 0.0 | 0.01 Other | | 1.002 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561982 -333.94185 -333.94185 -104.50484 204.05003 0.37236865 -517.93691 -333.94185 0 562000 -333.94328 -333.94328 5.5381477 -8.7989672 -18.507702 43.921113 -333.94328 0 562100 -333.94356 -333.94356 -11.074282 -5.3393814 -23.765552 -4.117914 -333.94356 0 562200 -333.94357 -333.94357 5.2302207 5.2579685 1.9891166 8.443577 -333.94357 0 562300 -333.94357 -333.94357 -0.40075218 -0.72097669 -1.1690766 0.68779678 -333.94357 0 562400 -333.94357 -333.94357 0.35629965 0.084092734 0.51263273 0.47217347 -333.94357 0 562500 -333.94357 -333.94357 0.02312696 0.036841591 0.030950782 0.0015885054 -333.94357 0 562600 -333.94357 -333.94357 -0.00029474422 -0.0061578999 0.0064359209 -0.0011622537 -333.94357 0 562688 -333.94357 -333.94357 4.8814677e-07 1.1332406e-06 -1.2582488e-07 4.5702458e-07 -333.94357 0 Loop time of 20.7486 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 = -333.941846618 -333.943571496 -333.943571496 Force two-norm initial, final = 0.687085 1.04426e-07 Force max component initial, final = 0.619519 3.09775e-08 Final line search alpha, max atom move = 1 3.09775e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.737 | 18.737 | 18.737 | 0.0 | 90.30 Neigh | 0.64312 | 0.64312 | 0.64312 | 0.0 | 3.10 Comm | 0.35435 | 0.35435 | 0.35435 | 0.0 | 1.71 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0016947 | 0.0016947 | 0.0016947 | 0.0 | 0.01 Other | | 1.012 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46111 ave 46111 max 46111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46111 Ave neighs/atom = 397.509 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 : 562688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562688 -334.03215 -334.03215 -118.32707 253.72533 1.5951363 -610.30166 -334.03215 0 562700 -334.03412 -334.03412 -86.346089 -99.281147 -42.264563 -117.49256 -334.03412 0 562800 -334.03466 -334.03466 0.62697465 6.4732961 0.81383021 -5.4062024 -334.03466 0 562900 -334.03469 -334.03469 -0.41870609 -1.7617232 0.78411317 -0.27850827 -334.03469 0 563000 -334.03469 -334.03469 1.9000252 2.8669486 0.72762711 2.1055 -334.03469 0 563100 -334.03469 -334.03469 0.25988065 0.043249061 0.57787166 0.15852124 -334.03469 0 563200 -334.03469 -334.03469 0.058430151 0.077440443 -0.011588333 0.10943834 -334.03469 0 563300 -334.03469 -334.03469 0.018518015 0.018889172 0.027117809 0.0095470644 -334.03469 0 563303 -334.03469 -334.03469 -0.033449814 -0.021259223 -0.054598386 -0.024491834 -334.03469 0 Loop time of 18.0587 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 = -334.03214865 -334.034691641 -334.034691641 Force two-norm initial, final = 0.816612 8.23939e-05 Force max component initial, final = 0.729863 6.5285e-05 Final line search alpha, max atom move = 1 6.5285e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.225 | 16.225 | 16.225 | 0.0 | 89.84 Neigh | 0.63007 | 0.63007 | 0.63007 | 0.0 | 3.49 Comm | 0.32602 | 0.32602 | 0.32602 | 0.0 | 1.81 Output | 0.020718 | 0.020718 | 0.020718 | 0.0 | 0.11 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.01 Other | | 0.856 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46136 ave 46136 max 46136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46136 Ave neighs/atom = 397.724 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 : 563303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563303 -334.13671 -334.13671 -135.34422 282.85762 12.719393 -701.60969 -334.13671 0 563400 -334.14005 -334.14005 -0.028412614 0.49791357 0.38461519 -0.9677666 -334.14005 0 563500 -334.14008 -334.14008 0.22721204 0.81057144 0.80646143 -0.93539676 -334.14008 0 563600 -334.14008 -334.14008 -0.44169762 -0.84448868 -0.024944374 -0.45565981 -334.14008 0 563700 -334.14008 -334.14008 -0.037129015 -0.058983697 -0.11091543 0.05851208 -334.14008 0 563800 -334.14008 -334.14008 -0.0010698028 0.045833618 -0.017741073 -0.031301953 -334.14008 0 563900 -334.14008 -334.14008 0.0011832221 0.00064293724 0.0020929351 0.00081379388 -334.14008 0 564000 -334.14008 -334.14008 2.8527109e-05 3.2019247e-05 2.2583291e-05 3.097879e-05 -334.14008 0 564100 -334.14008 -334.14008 1.0054861e-08 6.3297339e-08 -3.961342e-08 6.4806623e-09 -334.14008 0 564156 -334.14008 -334.14008 -5.6869487e-09 -1.1174054e-08 -3.4190568e-09 -2.4677353e-09 -334.14008 0 Loop time of 24.9027 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 = -334.136706801 -334.140083198 -334.140083198 Force two-norm initial, final = 0.934587 1.93773e-11 Force max component initial, final = 0.838875 1.33538e-11 Final line search alpha, max atom move = 1 1.33538e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.5 | 22.5 | 22.5 | 0.0 | 90.35 Neigh | 0.74464 | 0.74464 | 0.74464 | 0.0 | 2.99 Comm | 0.49314 | 0.49314 | 0.49314 | 0.0 | 1.98 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0022175 | 0.0022175 | 0.0022175 | 0.0 | 0.01 Other | | 1.162 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46164 ave 46164 max 46164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46164 Ave neighs/atom = 397.966 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 : 564156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564156 -334.25191 -334.25191 -135.1221 310.6172 26.926662 -742.91015 -334.25191 0 564200 -334.25561 -334.25561 -62.265517 -78.877997 -90.050573 -17.867983 -334.25561 0 564300 -334.2559 -334.2559 9.1977478 26.381602 -10.039845 11.251486 -334.2559 0 564400 -334.2559 -334.2559 -1.5716532 -3.6495825 -0.60721293 -0.4581642 -334.2559 0 564500 -334.2559 -334.2559 -0.035251738 0.030160575 -0.056391455 -0.079524334 -334.2559 0 564600 -334.2559 -334.2559 0.0026690137 -0.0056466778 -0.0036720717 0.017325791 -334.2559 0 564700 -334.2559 -334.2559 1.0499806e-05 -3.0626809e-05 -0.0004786639 0.00054079013 -334.2559 0 564800 -334.2559 -334.2559 6.105826e-05 5.858284e-05 5.0908223e-05 7.3683717e-05 -334.2559 0 564900 -334.2559 -334.2559 2.6196687e-05 2.1416353e-05 1.762348e-05 3.9550227e-05 -334.2559 0 564964 -334.2559 -334.2559 -1.9582994e-09 2.0479356e-08 -2.2857316e-08 -3.496938e-09 -334.2559 0 Loop time of 23.8016 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.251908164 -334.255902666 -334.255902666 Force two-norm initial, final = 0.996281 4.08384e-11 Force max component initial, final = 0.888034 2.73178e-11 Final line search alpha, max atom move = 1 2.73178e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.273 | 21.273 | 21.273 | 0.0 | 89.37 Neigh | 0.88459 | 0.88459 | 0.88459 | 0.0 | 3.72 Comm | 0.49614 | 0.49614 | 0.49614 | 0.0 | 2.08 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0018506 | 0.0018506 | 0.0018506 | 0.0 | 0.01 Other | | 1.146 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46184 ave 46184 max 46184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46184 Ave neighs/atom = 398.138 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 : 564964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564964 -334.37318 -334.37318 -144.95539 299.94346 40.067649 -774.87727 -334.37318 0 565000 -334.37717 -334.37717 26.700111 -18.415803 62.502717 36.013421 -334.37717 0 565100 -334.37758 -334.37758 -2.1056366 8.1831563 -19.33216 4.8320934 -334.37758 0 565200 -334.37761 -334.37761 0.67360296 0.13401618 -1.1291791 3.0159718 -334.37761 0 565300 -334.37761 -334.37761 0.33669089 0.37922612 -0.33913261 0.96997915 -334.37761 0 565400 -334.37761 -334.37761 0.037614372 0.049671379 0.1124541 -0.049282362 -334.37761 0 565500 -334.37761 -334.37761 0.0080309965 0.020075791 -0.075777295 0.079794494 -334.37761 0 565600 -334.37761 -334.37761 0.008023287 0.0037701544 0.013594091 0.0067056151 -334.37761 0 565604 -334.37761 -334.37761 0.01614717 0.025644989 0.010650744 0.012145778 -334.37761 0 Loop time of 18.9628 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 = -334.373177883 -334.377606286 -334.377606286 Force two-norm initial, final = 1.02911 3.64551e-05 Force max component initial, final = 0.926012 3.06303e-05 Final line search alpha, max atom move = 1 3.06303e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.038 | 17.038 | 17.038 | 0.0 | 89.85 Neigh | 0.87473 | 0.87473 | 0.87473 | 0.0 | 4.61 Comm | 0.2608 | 0.2608 | 0.2608 | 0.0 | 1.38 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 0.01 Other | | 0.788 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46237 ave 46237 max 46237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46237 Ave neighs/atom = 398.595 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565604 -334.49462 -334.49462 -140.21566 271.16588 67.871056 -759.68392 -334.49462 0 565700 -334.49891 -334.49891 3.127819 -39.888589 26.84186 22.430186 -334.49891 0 565800 -334.49897 -334.49897 -1.0270737 -0.21169457 -1.1395878 -1.7299389 -334.49897 0 565900 -334.49897 -334.49897 0.79855165 0.88860516 0.97836787 0.52868193 -334.49897 0 566000 -334.49897 -334.49897 0.16650037 0.46898612 0.037529828 -0.0070148469 -334.49897 0 566079 -334.49897 -334.49897 0.014647158 0.031705183 0.020777744 -0.0085414549 -334.49897 0 Loop time of 14.2605 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.49461965 -334.498971584 -334.498971584 Force two-norm initial, final = 1.00242 4.75259e-05 Force max component initial, final = 0.907618 3.78598e-05 Final line search alpha, max atom move = 1 3.78598e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.741 | 12.741 | 12.741 | 0.0 | 89.34 Neigh | 0.92058 | 0.92058 | 0.92058 | 0.0 | 6.46 Comm | 0.14848 | 0.14848 | 0.14848 | 0.0 | 1.04 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.01 Other | | 0.4492 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46033 ave 46033 max 46033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46033 Ave neighs/atom = 396.836 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 : 566079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566079 -334.60919 -334.60919 -132.41077 220.9097 91.365759 -709.50776 -334.60919 0 566100 -334.61232 -334.61232 49.682486 144.76232 83.482837 -79.197695 -334.61232 0 566200 -334.61302 -334.61302 0.18882251 -2.2171571 8.7422908 -5.9586661 -334.61302 0 566300 -334.61304 -334.61304 -0.69422832 -1.2426249 -0.18303871 -0.65702136 -334.61304 0 566400 -334.61304 -334.61304 -0.68546189 -1.1671387 -1.0074206 0.11817366 -334.61304 0 566500 -334.61304 -334.61304 0.059808327 -0.030631178 0.028666044 0.18139012 -334.61304 0 566600 -334.61304 -334.61304 0.00062560476 -0.08936947 -0.059003366 0.15024965 -334.61304 0 566700 -334.61304 -334.61304 -0.0063416009 -0.0032135932 -0.006292798 -0.0095184115 -334.61304 0 566800 -334.61304 -334.61304 -1.5640454e-06 2.5085447e-05 -2.9852331e-05 7.4747022e-08 -334.61304 0 566842 -334.61304 -334.61304 -8.2023805e-05 -7.7681981e-05 -8.1329343e-05 -8.706009e-05 -334.61304 0 Loop time of 22.3347 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 = -334.609185039 -334.613042101 -334.613042101 Force two-norm initial, final = 0.927671 1.70074e-07 Force max component initial, final = 0.847461 1.04011e-07 Final line search alpha, max atom move = 1 1.04011e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.177 | 20.177 | 20.177 | 0.0 | 90.34 Neigh | 0.78649 | 0.78649 | 0.78649 | 0.0 | 3.52 Comm | 0.48168 | 0.48168 | 0.48168 | 0.0 | 2.16 Output | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.09 Modify | 0.0019963 | 0.0019963 | 0.0019963 | 0.0 | 0.01 Other | | 0.8665 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46069 ave 46069 max 46069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46069 Ave neighs/atom = 397.147 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 : 566842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566842 -334.70931 -334.70931 -115.71282 139.91926 117.70317 -604.7609 -334.70931 0 566900 -334.71212 -334.71212 -2.565453 -17.739482 -0.13549782 10.178621 -334.71212 0 567000 -334.71225 -334.71225 -8.1531824 -2.0964105 -15.222625 -7.140512 -334.71225 0 567100 -334.71226 -334.71226 1.3875336 0.79960837 4.3347856 -0.97179308 -334.71226 0 567200 -334.71226 -334.71226 0.2744921 0.59406139 0.53233759 -0.30292267 -334.71226 0 567251 -334.71226 -334.71226 0.031902789 0.018998971 0.031874025 0.044835372 -334.71226 0 Loop time of 12.6093 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 = -334.709314021 -334.712257301 -334.712257301 Force two-norm initial, final = 0.784419 8.96597e-05 Force max component initial, final = 0.722189 5.35524e-05 Final line search alpha, max atom move = 1 5.35524e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.765 | 10.765 | 10.765 | 0.0 | 85.38 Neigh | 1.1318 | 1.1318 | 1.1318 | 0.0 | 8.98 Comm | 0.28485 | 0.28485 | 0.28485 | 0.0 | 2.26 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.01 Other | | 0.4262 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46083 ave 46083 max 46083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46083 Ave neighs/atom = 397.267 Neighbor list builds = 118 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 : 567251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567251 -334.78789 -334.78789 -85.828373 60.470239 147.91915 -465.87451 -334.78789 0 567300 -334.78959 -334.78959 -0.37379888 -48.858879 26.148514 21.588969 -334.78959 0 567400 -334.78967 -334.78967 -1.652073 -1.8286291 0.2965299 -3.4241197 -334.78967 0 567500 -334.78967 -334.78967 0.71451119 0.91750683 0.21522943 1.0107973 -334.78967 0 567600 -334.78967 -334.78967 -0.033127285 0.060760424 0.035022387 -0.19516467 -334.78967 0 567700 -334.78967 -334.78967 0.0099394504 0.029024631 -0.031508877 0.032302597 -334.78967 0 567800 -334.78967 -334.78967 0.0034084992 -0.00098955222 0.0011203389 0.010094711 -334.78967 0 567900 -334.78967 -334.78967 4.657517e-06 6.3404417e-06 3.6255911e-06 4.0065183e-06 -334.78967 0 568000 -334.78967 -334.78967 -3.9525599e-07 -2.6335816e-07 -8.4070858e-07 -8.1701223e-08 -334.78967 0 568100 -334.78967 -334.78967 5.2141413e-10 -1.0299836e-09 -4.2135843e-09 6.8078103e-09 -334.78967 0 568200 -334.78967 -334.78967 -3.8305528e-09 -6.817451e-09 3.429589e-09 -8.1037964e-09 -334.78967 0 568207 -334.78967 -334.78967 5.5364689e-10 2.0262161e-09 2.3630257e-09 -2.7283011e-09 -334.78967 0 Loop time of 27.429 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 = -334.787889876 -334.78967243 -334.78967243 Force two-norm initial, final = 0.611565 6.96268e-12 Force max component initial, final = 0.556229 3.25802e-12 Final line search alpha, max atom move = 1 3.25802e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.163 | 25.163 | 25.163 | 0.0 | 91.74 Neigh | 0.49283 | 0.49283 | 0.49283 | 0.0 | 1.80 Comm | 0.41601 | 0.41601 | 0.41601 | 0.0 | 1.52 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.00 Modify | 0.0023944 | 0.0023944 | 0.0023944 | 0.0 | 0.01 Other | | 1.354 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46122 ave 46122 max 46122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46122 Ave neighs/atom = 397.603 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 : 568207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568207 -334.83949 -334.83949 -46.872875 -34.572079 180.67454 -286.72109 -334.83949 0 568300 -334.84023 -334.84023 -1.3107536 4.0925669 -2.4958129 -5.5290149 -334.84023 0 568400 -334.84024 -334.84024 0.10112168 0.36024853 1.714536 -1.7714195 -334.84024 0 568500 -334.84024 -334.84024 -0.65758228 -0.83113658 -1.4000729 0.25846267 -334.84024 0 568600 -334.84024 -334.84024 -0.22737349 -0.20749503 -0.14114233 -0.3334831 -334.84024 0 568700 -334.84024 -334.84024 -0.077838074 -0.11980003 -0.069148469 -0.044565721 -334.84024 0 568800 -334.84024 -334.84024 -0.0047210548 -0.0065756009 -0.011583253 0.0039956894 -334.84024 0 568900 -334.84024 -334.84024 -0.0051182116 0.0062323742 -0.013351529 -0.0082354804 -334.84024 0 568964 -334.84024 -334.84024 -9.5684482e-07 -3.0210257e-06 3.5228981e-07 -2.017986e-07 -334.84024 0 Loop time of 21.6933 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.839485618 -334.840241123 -334.840241123 Force two-norm initial, final = 0.421334 1.0303e-07 Force max component initial, final = 0.342283 2.33016e-08 Final line search alpha, max atom move = 1 2.33016e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.777 | 19.777 | 19.777 | 0.0 | 91.17 Neigh | 0.52837 | 0.52837 | 0.52837 | 0.0 | 2.44 Comm | 0.46037 | 0.46037 | 0.46037 | 0.0 | 2.12 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.0019097 | 0.0019097 | 0.0019097 | 0.0 | 0.01 Other | | 0.925 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 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 : 568964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568964 -334.86135 -334.86135 -26.888519 -149.52718 198.493 -129.63137 -334.86135 0 569000 -334.86153 -334.86153 -1.9187399 -3.4274252 -0.95771826 -1.3710761 -334.86153 0 569100 -334.86154 -334.86154 0.43641312 0.7601892 1.2438211 -0.694771 -334.86154 0 569200 -334.86154 -334.86154 -0.23163051 -1.5762812 0.08575719 0.79563245 -334.86154 0 569300 -334.86154 -334.86154 0.17853853 0.18241174 -0.079646991 0.43285083 -334.86154 0 569400 -334.86154 -334.86154 0.0030174505 -0.0097875599 0.021295294 -0.0024553825 -334.86154 0 569500 -334.86154 -334.86154 9.9272508e-05 -2.7393873e-05 0.00048923698 -0.00016402558 -334.86154 0 569600 -334.86154 -334.86154 3.2486195e-06 -4.2793588e-07 5.7586715e-06 4.4151228e-06 -334.86154 0 569700 -334.86154 -334.86154 3.8810876e-08 2.8151108e-08 6.3159173e-08 2.5122348e-08 -334.86154 0 569800 -334.86154 -334.86154 -3.9219383e-09 -6.2141763e-09 -3.9410894e-09 -1.6105492e-09 -334.86154 0 569807 -334.86154 -334.86154 -5.5337373e-09 -1.0755699e-08 -4.912025e-09 -9.3348839e-10 -334.86154 0 Loop time of 23.8751 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 = -334.861352638 -334.861536134 -334.861536134 Force two-norm initial, final = 0.338154 1.47396e-11 Force max component initial, final = 0.236941 1.28404e-11 Final line search alpha, max atom move = 1 1.28404e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.882 | 21.882 | 21.882 | 0.0 | 91.65 Neigh | 0.51671 | 0.51671 | 0.51671 | 0.0 | 2.16 Comm | 0.24544 | 0.24544 | 0.24544 | 0.0 | 1.03 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.022482 | 0.022482 | 0.022482 | 0.0 | 0.09 Other | | 1.209 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46118 ave 46118 max 46118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46118 Ave neighs/atom = 397.569 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 : 569807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569807 -334.85442 -334.85442 7.9162933 -243.71045 221.30177 46.15756 -334.85442 0 569900 -334.85452 -334.85452 -0.64817686 -0.61778389 1.0647905 -2.3915372 -334.85452 0 570000 -334.85452 -334.85452 0.39753646 1.7329913 -1.3123032 0.77192125 -334.85452 0 570100 -334.85452 -334.85452 -0.025840657 -0.098873596 0.17626407 -0.15491244 -334.85452 0 570200 -334.85452 -334.85452 0.010607756 0.073322355 -0.0050849181 -0.036414168 -334.85452 0 570300 -334.85452 -334.85452 -0.0013143312 -0.016173202 -0.00047621992 0.012706428 -334.85452 0 570400 -334.85452 -334.85452 0.0011907867 0.0030977524 0.008037618 -0.0075630104 -334.85452 0 570500 -334.85452 -334.85452 -0.00020921196 -0.0011817733 -0.0016100323 0.0021641696 -334.85452 0 570600 -334.85452 -334.85452 1.2101845e-08 5.230704e-07 -5.0784254e-07 2.1077682e-08 -334.85452 0 570700 -334.85452 -334.85452 -6.2773487e-11 3.5972267e-09 1.4729221e-09 -5.2584693e-09 -334.85452 0 570752 -334.85452 -334.85452 1.0236264e-09 6.5896388e-09 2.7753207e-09 -6.2940804e-09 -334.85452 0 Loop time of 26.6114 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 = -334.854419859 -334.854520415 -334.854520415 Force two-norm initial, final = 0.397502 1.75191e-11 Force max component initial, final = 0.290907 7.86779e-12 Final line search alpha, max atom move = 1 7.86779e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.453 | 24.453 | 24.453 | 0.0 | 91.89 Neigh | 0.17435 | 0.17435 | 0.17435 | 0.0 | 0.66 Comm | 0.54878 | 0.54878 | 0.54878 | 0.0 | 2.06 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.04299 | 0.04299 | 0.04299 | 0.0 | 0.16 Other | | 1.392 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46108 ave 46108 max 46108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46108 Ave neighs/atom = 397.483 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 : 570752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570752 -334.82293 -334.82293 44.963994 -313.72795 231.53454 217.08539 -334.82293 0 570800 -334.82334 -334.82334 0.85841994 4.4879973 -0.25254299 -1.6601945 -334.82334 0 570900 -334.82336 -334.82336 0.70269761 0.39332848 1.0149759 0.69978842 -334.82336 0 571000 -334.82336 -334.82336 0.29047656 0.60238584 -0.037556947 0.30660079 -334.82336 0 571100 -334.82336 -334.82336 0.19382402 0.43901522 -0.1359563 0.27841315 -334.82336 0 571200 -334.82336 -334.82336 -0.091311108 -0.12819768 -0.034533004 -0.11120264 -334.82336 0 571300 -334.82336 -334.82336 9.4667797e-08 -2.1315968e-05 1.0919182e-05 1.068079e-05 -334.82336 0 571400 -334.82336 -334.82336 -3.5948463e-08 1.3160843e-06 -2.254799e-06 8.3086935e-07 -334.82336 0 571500 -334.82336 -334.82336 9.6209852e-09 2.7647989e-08 -7.0073857e-08 7.1288823e-08 -334.82336 0 571578 -334.82336 -334.82336 8.9415752e-09 -1.3337988e-08 1.568593e-08 2.4476784e-08 -334.82336 0 Loop time of 23.5647 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 = -334.822929132 -334.823357726 -334.823357726 Force two-norm initial, final = 0.537646 3.8687e-11 Force max component initial, final = 0.374488 2.92149e-11 Final line search alpha, max atom move = 1 2.92149e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.889 | 21.889 | 21.889 | 0.0 | 92.89 Neigh | 0.27649 | 0.27649 | 0.27649 | 0.0 | 1.17 Comm | 0.22934 | 0.22934 | 0.22934 | 0.0 | 0.97 Output | 0.02068 | 0.02068 | 0.02068 | 0.0 | 0.09 Modify | 0.0020597 | 0.0020597 | 0.0020597 | 0.0 | 0.01 Other | | 1.148 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46062 ave 46062 max 46062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46062 Ave neighs/atom = 397.086 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 : 571578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571578 -334.77332 -334.77332 57.7416 -360.89755 221.22307 312.89928 -334.77332 0 571600 -334.7741 -334.7741 -9.4835701 -12.84664 -4.4505589 -11.153512 -334.7741 0 571700 -334.77418 -334.77418 0.70174025 2.5868861 0.77619903 -1.2578644 -334.77418 0 571800 -334.77418 -334.77418 0.6927029 1.0150628 0.86447987 0.19856603 -334.77418 0 571900 -334.77418 -334.77418 0.056103376 0.14108163 0.085416473 -0.058187978 -334.77418 0 572000 -334.77418 -334.77418 -0.0025089855 0.0031644659 -0.014852443 0.0041610209 -334.77418 0 572057 -334.77418 -334.77418 -6.8965058e-07 2.29288e-07 -3.9157592e-06 1.6175195e-06 -334.77418 0 Loop time of 13.9225 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 = -334.773323508 -334.774182433 -334.774182433 Force two-norm initial, final = 0.638258 8.89546e-08 Force max component initial, final = 0.430819 2.1674e-08 Final line search alpha, max atom move = 1 2.1674e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.327 | 12.327 | 12.327 | 0.0 | 88.54 Neigh | 0.50961 | 0.50961 | 0.50961 | 0.0 | 3.66 Comm | 0.21957 | 0.21957 | 0.21957 | 0.0 | 1.58 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.01 Other | | 0.8651 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46038 ave 46038 max 46038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46038 Ave neighs/atom = 396.879 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572057 -334.7129 -334.7129 72.238053 -382.51188 216.31372 382.91232 -334.7129 0 572100 -334.71404 -334.71404 -3.833042 -9.3998332 -46.536681 44.437388 -334.71404 0 572200 -334.71411 -334.71411 5.4152023 10.67757 1.8376664 3.7303705 -334.71411 0 572300 -334.71411 -334.71411 -0.47890828 -0.9169468 -0.81515867 0.29538062 -334.71411 0 572400 -334.71411 -334.71411 -0.32001243 -0.18773098 -0.23748372 -0.53482259 -334.71411 0 572500 -334.71411 -334.71411 0.022137368 0.0085894455 0.023787145 0.034035513 -334.71411 0 572600 -334.71411 -334.71411 -0.0017618128 0.0010449674 -0.0034560221 -0.0028743837 -334.71411 0 572700 -334.71411 -334.71411 4.4862079e-05 9.2405067e-05 3.5319151e-05 6.8620196e-06 -334.71411 0 572800 -334.71411 -334.71411 -3.152978e-08 -2.5794101e-07 -2.7891754e-07 4.4226921e-07 -334.71411 0 572826 -334.71411 -334.71411 3.9634947e-07 6.3083297e-07 1.8084968e-07 3.7736578e-07 -334.71411 0 Loop time of 22.1035 on 1 procs for 769 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.712895733 -334.714107953 -334.714107953 Force two-norm initial, final = 0.709079 1.21921e-09 Force max component initial, final = 0.457136 7.5346e-10 Final line search alpha, max atom move = 1 7.5346e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.397 | 20.397 | 20.397 | 0.0 | 92.28 Neigh | 0.4815 | 0.4815 | 0.4815 | 0.0 | 2.18 Comm | 0.26717 | 0.26717 | 0.26717 | 0.0 | 1.21 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.0019097 | 0.0019097 | 0.0019097 | 0.0 | 0.01 Other | | 0.9559 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45834 ave 45834 max 45834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45834 Ave neighs/atom = 395.121 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 : 572826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572826 -334.64883 -334.64883 88.182554 -354.61002 203.44941 415.70827 -334.64883 0 572900 -334.65015 -334.65015 2.4445646 2.0469137 2.8554169 2.4313631 -334.65015 0 573000 -334.65018 -334.65018 -0.2132724 -1.3320011 0.16596975 0.52621414 -334.65018 0 573100 -334.65018 -334.65018 0.92466087 1.3314882 0.75537461 0.68711979 -334.65018 0 573200 -334.65018 -334.65018 0.098817637 -0.37865397 -0.15158455 0.82669143 -334.65018 0 573300 -334.65018 -334.65018 0.0045967841 -0.030448809 0.029596435 0.014642726 -334.65018 0 573400 -334.65018 -334.65018 2.2306833e-05 2.2246961e-05 1.4040164e-05 3.0633373e-05 -334.65018 0 573500 -334.65018 -334.65018 1.4494711e-06 1.2326768e-06 1.5485071e-06 1.5672296e-06 -334.65018 0 573600 -334.65018 -334.65018 -8.8343386e-09 4.7624933e-08 1.190707e-08 -8.6035018e-08 -334.65018 0 573700 -334.65018 -334.65018 9.3047823e-10 2.4738835e-09 6.0398633e-10 -2.8643513e-10 -334.65018 0 573729 -334.65018 -334.65018 -6.3966047e-09 -6.8648595e-09 -6.8695742e-09 -5.4553805e-09 -334.65018 0 Loop time of 25.815 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 = -334.648829218 -334.650176308 -334.650176308 Force two-norm initial, final = 0.711226 1.49279e-11 Force max component initial, final = 0.49634 8.20144e-12 Final line search alpha, max atom move = 1 8.20144e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.815 | 23.815 | 23.815 | 0.0 | 92.25 Neigh | 0.39876 | 0.39876 | 0.39876 | 0.0 | 1.54 Comm | 0.38373 | 0.38373 | 0.38373 | 0.0 | 1.49 Output | 0.020701 | 0.020701 | 0.020701 | 0.0 | 0.08 Modify | 0.0347 | 0.0347 | 0.0347 | 0.0 | 0.13 Other | | 1.162 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45803 ave 45803 max 45803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45803 Ave neighs/atom = 394.853 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 : 573729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573729 -334.58742 -334.58742 77.056138 -334.32607 164.48054 401.01395 -334.58742 0 573800 -334.58862 -334.58862 -14.725851 -19.339566 -22.245434 -2.5925543 -334.58862 0 573900 -334.58864 -334.58864 -2.3475131 -1.3723613 -2.9382511 -2.7319268 -334.58864 0 574000 -334.58864 -334.58864 -1.0888066 -0.36640039 -2.0908772 -0.8091421 -334.58864 0 574100 -334.58864 -334.58864 0.045273267 -0.011418954 0.061680483 0.085558273 -334.58864 0 574200 -334.58864 -334.58864 -0.016294597 -0.00083003281 -0.035394542 -0.012659216 -334.58864 0 574254 -334.58864 -334.58864 -0.0017414018 0.007599009 -0.010457072 -0.0023661425 -334.58864 0 Loop time of 15.4941 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 = -334.587421051 -334.588640142 -334.588640142 Force two-norm initial, final = 0.668388 2.05119e-05 Force max component initial, final = 0.478857 1.24864e-05 Final line search alpha, max atom move = 1 1.24864e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.718 | 13.718 | 13.718 | 0.0 | 88.54 Neigh | 0.8082 | 0.8082 | 0.8082 | 0.0 | 5.22 Comm | 0.32336 | 0.32336 | 0.32336 | 0.0 | 2.09 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 0.01 Other | | 0.6433 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45783 ave 45783 max 45783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45783 Ave neighs/atom = 394.681 Neighbor list builds = 88 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 : 574254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574254 -334.53365 -334.53365 71.287409 -282.99501 143.81968 353.03756 -334.53365 0 574300 -334.53453 -334.53453 -0.27650955 -9.8688453 -2.8112055 11.850522 -334.53453 0 574400 -334.53458 -334.53458 -2.2072909 -1.6983459 -3.351918 -1.5716089 -334.53458 0 574500 -334.53458 -334.53458 0.070290484 -0.16631924 0.42530788 -0.048117186 -334.53458 0 574600 -334.53458 -334.53458 -0.42352872 -0.47665812 -0.11887882 -0.67504922 -334.53458 0 574700 -334.53458 -334.53458 0.015261689 0.018598789 0.016921767 0.010264511 -334.53458 0 574800 -334.53458 -334.53458 -5.6316247e-05 -0.00084746242 0.0013810056 -0.00070249188 -334.53458 0 574900 -334.53458 -334.53458 -2.7775028e-05 -4.7330427e-05 -4.1867225e-05 5.8725696e-06 -334.53458 0 575000 -334.53458 -334.53458 2.5978973e-08 -4.5013179e-07 2.8827018e-07 2.3979853e-07 -334.53458 0 575100 -334.53458 -334.53458 -1.3959043e-09 -7.7458038e-09 -3.7962693e-08 4.1520784e-08 -334.53458 0 575148 -334.53458 -334.53458 -1.2926508e-08 -6.1119584e-09 -3.3018323e-08 3.5075651e-10 -334.53458 0 Loop time of 25.4647 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.533650826 -334.534581587 -334.534581587 Force two-norm initial, final = 0.580104 4.30845e-11 Force max component initial, final = 0.421615 3.94311e-11 Final line search alpha, max atom move = 1 3.94311e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.321 | 23.321 | 23.321 | 0.0 | 91.58 Neigh | 0.30661 | 0.30661 | 0.30661 | 0.0 | 1.20 Comm | 0.53573 | 0.53573 | 0.53573 | 0.0 | 2.10 Output | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.00 Modify | 0.0022123 | 0.0022123 | 0.0022123 | 0.0 | 0.01 Other | | 1.298 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45810 ave 45810 max 45810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45810 Ave neighs/atom = 394.914 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 : 575148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575148 -334.49112 -334.49112 54.010102 -225.83982 110.03946 277.83067 -334.49112 0 575200 -334.49167 -334.49167 -6.1187739 -6.0168826 -5.1084275 -7.2310116 -334.49167 0 575300 -334.4917 -334.4917 -1.1256355 0.21411836 -2.7598126 -0.83121212 -334.4917 0 575400 -334.4917 -334.4917 -0.33729909 0.95241844 -0.71567578 -1.2486399 -334.4917 0 575500 -334.4917 -334.4917 -0.18057851 0.11102627 -0.57203202 -0.08072977 -334.4917 0 575600 -334.4917 -334.4917 -0.010467161 -0.0023311764 -0.022120416 -0.0069498901 -334.4917 0 575700 -334.4917 -334.4917 -4.8518607e-06 1.2067263e-05 -1.3191208e-05 -1.3431637e-05 -334.4917 0 575748 -334.4917 -334.4917 -5.163466e-06 8.0129284e-06 -1.5709625e-05 -7.7937016e-06 -334.4917 0 Loop time of 17.1841 on 1 procs for 600 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.491124841 -334.491699455 -334.491699455 Force two-norm initial, final = 0.457673 3.83015e-08 Force max component initial, final = 0.331835 1.87629e-08 Final line search alpha, max atom move = 1 1.87629e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.364 | 15.364 | 15.364 | 0.0 | 89.41 Neigh | 0.36215 | 0.36215 | 0.36215 | 0.0 | 2.11 Comm | 0.29955 | 0.29955 | 0.29955 | 0.0 | 1.74 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.021812 | 0.021812 | 0.021812 | 0.0 | 0.13 Other | | 1.136 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45786 ave 45786 max 45786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45786 Ave neighs/atom = 394.707 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 : 575748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575748 -334.46264 -334.46264 24.024994 -168.26429 67.034937 173.30434 -334.46264 0 575800 -334.46288 -334.46288 3.4438992 -0.36279704 10.893509 -0.19901455 -334.46288 0 575900 -334.46289 -334.46289 2.6604034 2.5910042 -0.064959657 5.4551656 -334.46289 0 576000 -334.46289 -334.46289 -0.42107819 0.73962611 -0.78969346 -1.2131672 -334.46289 0 576100 -334.46289 -334.46289 0.54180183 0.21013675 0.84975852 0.56551022 -334.46289 0 576200 -334.46289 -334.46289 -0.0059582004 -0.01278375 -0.029294197 0.024203345 -334.46289 0 576300 -334.46289 -334.46289 0.0016749517 0.011520816 0.014436981 -0.020932941 -334.46289 0 576400 -334.46289 -334.46289 -0.00062668882 -0.0092726572 -0.00056058873 0.0079531794 -334.46289 0 576500 -334.46289 -334.46289 2.5251372e-05 2.5509531e-05 2.5511856e-05 2.4732729e-05 -334.46289 0 576600 -334.46289 -334.46289 -2.8066855e-08 4.3481801e-08 6.7701368e-08 -1.9538373e-07 -334.46289 0 576700 -334.46289 -334.46289 4.676587e-09 5.1396173e-09 -9.8440203e-09 1.8734164e-08 -334.46289 0 576735 -334.46289 -334.46289 -4.4644389e-09 -2.1824266e-09 3.1814606e-10 -1.1529036e-08 -334.46289 0 Loop time of 28.3796 on 1 procs for 987 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.462639424 -334.462892653 -334.462892653 Force two-norm initial, final = 0.30613 1.71881e-11 Force max component initial, final = 0.207008 1.37703e-11 Final line search alpha, max atom move = 1 1.37703e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.051 | 26.051 | 26.051 | 0.0 | 91.80 Neigh | 0.60946 | 0.60946 | 0.60946 | 0.0 | 2.15 Comm | 0.50097 | 0.50097 | 0.50097 | 0.0 | 1.77 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.00 Modify | 0.0024571 | 0.0024571 | 0.0024571 | 0.0 | 0.01 Other | | 1.215 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45778 ave 45778 max 45778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45778 Ave neighs/atom = 394.638 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 : 576735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576735 -334.45004 -334.45004 -0.26234149 -80.628066 21.150378 58.690664 -334.45004 0 576800 -334.45009 -334.45009 -2.7198442 1.3245171 -6.4656489 -3.0184008 -334.45009 0 576900 -334.45009 -334.45009 -0.57713875 0.41662213 -0.65063198 -1.4974064 -334.45009 0 577000 -334.45009 -334.45009 -0.11360604 -0.23963527 -0.15731811 0.056135249 -334.45009 0 577100 -334.45009 -334.45009 -0.12167126 0.27637253 -0.07967501 -0.56171131 -334.45009 0 577200 -334.45009 -334.45009 -0.064884158 -0.078043545 -0.0042022147 -0.11240671 -334.45009 0 577298 -334.45009 -334.45009 -0.0055766782 -0.0047186955 -0.0060679996 -0.0059433396 -334.45009 0 Loop time of 15.9919 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 = -334.450044674 -334.450094138 -334.450094138 Force two-norm initial, final = 0.125279 1.7277e-05 Force max component initial, final = 0.0963128 7.24824e-06 Final line search alpha, max atom move = 1 7.24824e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.97 | 14.97 | 14.97 | 0.0 | 93.61 Neigh | 0.093011 | 0.093011 | 0.093011 | 0.0 | 0.58 Comm | 0.25768 | 0.25768 | 0.25768 | 0.0 | 1.61 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 0.01 Other | | 0.6699 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45798 ave 45798 max 45798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45798 Ave neighs/atom = 394.81 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 : 577298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577298 -334.45386 -334.45386 -9.4452478 10.393603 -11.302076 -27.42727 -334.45386 0 577300 -334.45386 -334.45386 -6.2206923 -13.580127 -5.8523321 0.77038253 -334.45386 0 577400 -334.45387 -334.45387 -0.13018116 -1.3133983 1.1003779 -0.17752309 -334.45387 0 577500 -334.45387 -334.45387 -0.18201505 0.076342438 0.41453648 -1.0369241 -334.45387 0 577600 -334.45387 -334.45387 -0.78569911 -0.59474263 -0.45035455 -1.3120001 -334.45387 0 577700 -334.45387 -334.45387 0.052321307 0.072523346 0.054794708 0.029645868 -334.45387 0 577800 -334.45387 -334.45387 0.018029274 0.0054445985 -0.038990162 0.087633386 -334.45387 0 577900 -334.45387 -334.45387 0.002271777 0.00057511519 -0.0020198403 0.0082600562 -334.45387 0 578000 -334.45387 -334.45387 -2.3911514e-05 -3.4726284e-05 -3.1471696e-05 -5.5365621e-06 -334.45387 0 578100 -334.45387 -334.45387 -5.900589e-10 3.069665e-08 5.6824317e-09 -3.8149258e-08 -334.45387 0 578104 -334.45387 -334.45387 3.2555731e-08 2.7080638e-08 2.3367132e-08 4.7219423e-08 -334.45387 0 Loop time of 22.7702 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 = -334.453856921 -334.453867924 -334.453867924 Force two-norm initial, final = 0.0399351 7.3214e-11 Force max component initial, final = 0.0327629 5.64053e-11 Final line search alpha, max atom move = 1 5.64053e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.98 | 20.98 | 20.98 | 0.0 | 92.14 Neigh | 0.011739 | 0.011739 | 0.011739 | 0.0 | 0.05 Comm | 0.52056 | 0.52056 | 0.52056 | 0.0 | 2.29 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.0017979 | 0.0017979 | 0.0017979 | 0.0 | 0.01 Other | | 1.255 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45818 ave 45818 max 45818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45818 Ave neighs/atom = 394.983 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 : 578104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578104 -334.47393 -334.47393 -25.21188 106.22776 -48.091325 -133.77207 -334.47393 0 578200 -334.47406 -334.47406 -2.083841 -2.823219 -5.9048227 2.4765189 -334.47406 0 578300 -334.47406 -334.47406 1.1241765 1.3835322 0.10114728 1.8878501 -334.47406 0 578400 -334.47406 -334.47406 0.48300019 0.08536534 0.75200195 0.61163328 -334.47406 0 578500 -334.47407 -334.47407 -0.033471978 0.010253056 -0.24808459 0.1374156 -334.47407 0 578600 -334.47407 -334.47407 -0.028255779 0.098524972 -0.084809824 -0.098482485 -334.47407 0 578700 -334.47407 -334.47407 0.00010651363 -5.7413533e-05 4.7759999e-05 0.00032919441 -334.47407 0 578800 -334.47407 -334.47407 3.283094e-05 4.8566628e-06 9.0960447e-05 2.6757109e-06 -334.47407 0 578900 -334.47407 -334.47407 -1.1866068e-12 -3.2385259e-09 1.0515202e-08 -7.2802355e-09 -334.47407 0 578907 -334.47407 -334.47407 -3.6450566e-09 -6.8803761e-09 1.2204799e-08 -1.6259592e-08 -334.47407 0 Loop time of 22.9104 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 = -334.473931394 -334.47406506 -334.47406506 Force two-norm initial, final = 0.21688 5.49334e-11 Force max component initial, final = 0.159793 1.94231e-11 Final line search alpha, max atom move = 1 1.94231e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.194 | 21.194 | 21.194 | 0.0 | 92.51 Neigh | 0.34828 | 0.34828 | 0.34828 | 0.0 | 1.52 Comm | 0.49923 | 0.49923 | 0.49923 | 0.0 | 2.18 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.0017869 | 0.0017869 | 0.0017869 | 0.0 | 0.01 Other | | 0.8663 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45846 ave 45846 max 45846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45846 Ave neighs/atom = 395.224 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 : 578907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578907 -334.50902 -334.50902 -52.689925 167.46647 -90.765377 -234.77087 -334.50902 0 579000 -334.50942 -334.50942 0.58285064 -0.092576805 -2.9075057 4.7486344 -334.50942 0 579100 -334.50942 -334.50942 -0.15554117 -0.4302627 -0.18339579 0.14703497 -334.50942 0 579200 -334.50942 -334.50942 -0.025151335 0.07284057 -0.12994845 -0.018346121 -334.50942 0 579300 -334.50942 -334.50942 -0.00084676416 -0.0053289299 -0.0049276149 0.0077162524 -334.50942 0 579332 -334.50942 -334.50942 -2.3023467e-05 0.00064462787 0.00025075484 -0.00096445311 -334.50942 0 Loop time of 12.4223 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 = -334.509023892 -334.509424307 -334.509424307 Force two-norm initial, final = 0.36972 4.0233e-06 Force max component initial, final = 0.280427 1.15208e-06 Final line search alpha, max atom move = 1 1.15208e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.346 | 11.346 | 11.346 | 0.0 | 91.34 Neigh | 0.42985 | 0.42985 | 0.42985 | 0.0 | 3.46 Comm | 0.19728 | 0.19728 | 0.19728 | 0.0 | 1.59 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.01 Other | | 0.4479 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45870 ave 45870 max 45870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45870 Ave neighs/atom = 395.431 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579332 -334.55689 -334.55689 -59.563755 249.18743 -121.66441 -306.21429 -334.55689 0 579400 -334.55758 -334.55758 -7.4834919 -3.4498004 6.7129947 -25.71367 -334.55758 0 579500 -334.55761 -334.55761 -2.320138 -1.8400854 0.78062489 -5.9009533 -334.55761 0 579600 -334.55762 -334.55762 0.51779383 2.1685468 -0.14671741 -0.46844787 -334.55762 0 579700 -334.55762 -334.55762 0.031861268 0.35927372 0.01375094 -0.27744086 -334.55762 0 579800 -334.55762 -334.55762 0.017083249 0.0074574333 0.029585496 0.014206818 -334.55762 0 579900 -334.55762 -334.55762 0.0055232951 0.010925461 0.017999176 -0.012354751 -334.55762 0 580000 -334.55762 -334.55762 0.0001850674 0.00045786006 -2.0913069e-05 0.00011825521 -334.55762 0 580100 -334.55762 -334.55762 -1.1734026e-06 -4.1217888e-07 -1.8624242e-06 -1.2456047e-06 -334.55762 0 580193 -334.55762 -334.55762 -4.1914267e-09 -6.1091207e-09 -8.7299402e-09 2.2647808e-09 -334.55762 0 Loop time of 24.9408 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 = -334.556890701 -334.557616071 -334.557616071 Force two-norm initial, final = 0.504821 1.67812e-11 Force max component initial, final = 0.365735 1.04271e-11 Final line search alpha, max atom move = 1 1.04271e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.283 | 22.283 | 22.283 | 0.0 | 89.34 Neigh | 1.113 | 1.113 | 1.113 | 0.0 | 4.46 Comm | 0.37519 | 0.37519 | 0.37519 | 0.0 | 1.50 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.022244 | 0.022244 | 0.022244 | 0.0 | 0.09 Other | | 1.147 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45904 ave 45904 max 45904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45904 Ave neighs/atom = 395.724 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580193 -334.61435 -334.61435 -60.51393 317.19406 -145.02783 -353.70802 -334.61435 0 580200 -334.61505 -334.61505 21.68639 17.628443 30.958589 16.472139 -334.61505 0 580300 -334.61537 -334.61537 0.22686594 -0.60885199 -1.1488425 2.4382923 -334.61537 0 580400 -334.61538 -334.61538 -0.55183905 0.14194877 -1.8913188 0.093852917 -334.61538 0 580500 -334.61538 -334.61538 0.49955138 0.94612459 0.39137115 0.16115841 -334.61538 0 580600 -334.61538 -334.61538 0.00083520682 -0.008825197 0.0099654588 0.0013653586 -334.61538 0 580700 -334.61538 -334.61538 -0.0041976098 -0.012332778 -0.0073347604 0.0070747087 -334.61538 0 580715 -334.61538 -334.61538 0.00013753463 -1.1172381e-05 -0.00033162002 0.00075539631 -334.61538 0 Loop time of 15.1488 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 = -334.614353215 -334.61538067 -334.61538067 Force two-norm initial, final = 0.606629 1.90631e-06 Force max component initial, final = 0.422421 9.02249e-07 Final line search alpha, max atom move = 1 9.02249e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.555 | 13.555 | 13.555 | 0.0 | 89.48 Neigh | 0.54568 | 0.54568 | 0.54568 | 0.0 | 3.60 Comm | 0.31893 | 0.31893 | 0.31893 | 0.0 | 2.11 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.01 Other | | 0.7279 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45899 ave 45899 max 45899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45899 Ave neighs/atom = 395.681 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 : 580715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580715 -334.67728 -334.67728 -77.177579 339.76915 -176.5983 -394.70359 -334.67728 0 580800 -334.67851 -334.67851 -19.127072 -36.66926 -24.482496 3.7705398 -334.67851 0 580900 -334.67853 -334.67853 0.036383298 0.40571619 -0.39451492 0.097948627 -334.67853 0 581000 -334.67853 -334.67853 -0.01357271 -0.19136106 -0.03928378 0.18992671 -334.67853 0 581100 -334.67853 -334.67853 0.0063541012 0.0058650783 0.0055421417 0.0076550838 -334.67853 0 581200 -334.67853 -334.67853 -4.3219067e-06 3.5962901e-07 -3.2616291e-07 -1.2999186e-05 -334.67853 0 581224 -334.67853 -334.67853 -3.365335e-06 -6.6233187e-06 2.7639298e-06 -6.236616e-06 -334.67853 0 Loop time of 15.0698 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 = -334.677275691 -334.678534566 -334.678534566 Force two-norm initial, final = 0.671126 3.07049e-08 Force max component initial, final = 0.471334 7.90586e-09 Final line search alpha, max atom move = 1 7.90586e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.402 | 13.402 | 13.402 | 0.0 | 88.93 Neigh | 0.831 | 0.831 | 0.831 | 0.0 | 5.51 Comm | 0.24097 | 0.24097 | 0.24097 | 0.0 | 1.60 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.01 Other | | 0.5942 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45958 ave 45958 max 45958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45958 Ave neighs/atom = 396.19 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 : 581224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581224 -334.74013 -334.74013 -73.130145 367.35315 -204.44909 -382.2945 -334.74013 0 581300 -334.74138 -334.74138 2.7876028 4.3267382 -0.5271535 4.5632237 -334.74138 0 581400 -334.7414 -334.7414 -0.31419068 -0.20925835 -0.49177685 -0.24153683 -334.7414 0 581500 -334.7414 -334.7414 -0.38954731 -0.16410349 -1.1537165 0.14917808 -334.7414 0 581600 -334.7414 -334.7414 -0.0050469772 0.0035003149 -0.022114951 0.0034737049 -334.7414 0 581639 -334.7414 -334.7414 0.00065441926 0.0011512719 -0.0001628492 0.00097483504 -334.7414 0 Loop time of 12.1286 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 = -334.740126862 -334.741398909 -334.741398909 Force two-norm initial, final = 0.692215 2.76078e-06 Force max component initial, final = 0.456462 1.37399e-06 Final line search alpha, max atom move = 1 1.37399e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.747 | 10.747 | 10.747 | 0.0 | 88.61 Neigh | 0.56955 | 0.56955 | 0.56955 | 0.0 | 4.70 Comm | 0.26669 | 0.26669 | 0.26669 | 0.0 | 2.20 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.01 Other | | 0.5444 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46187 ave 46187 max 46187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46187 Ave neighs/atom = 398.164 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 : 581639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581639 -334.79613 -334.79613 -65.881429 365.66949 -218.65469 -344.65909 -334.79613 0 581700 -334.79715 -334.79715 1.200406 3.5425915 6.0861842 -6.0275577 -334.79715 0 581800 -334.79719 -334.79719 -2.2198697 -3.7598855 -2.7552501 -0.14447341 -334.79719 0 581900 -334.79719 -334.79719 0.74649985 0.33429464 1.3016762 0.60352872 -334.79719 0 582000 -334.79719 -334.79719 0.044722943 0.27476149 -0.18920957 0.048616907 -334.79719 0 582100 -334.79719 -334.79719 0.0035668228 0.0068655351 -0.0055366051 0.0093715384 -334.79719 0 582200 -334.79719 -334.79719 -0.00016771094 0.00077558455 -0.0021115784 0.00083286109 -334.79719 0 582261 -334.79719 -334.79719 3.5966751e-06 0.00060644443 0.00015533832 -0.00075099272 -334.79719 0 Loop time of 18.048 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 = -334.79613291 -334.797188106 -334.797188106 Force two-norm initial, final = 0.66556 1.79919e-06 Force max component initial, final = 0.436561 8.96696e-07 Final line search alpha, max atom move = 1 8.96696e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.375 | 16.375 | 16.375 | 0.0 | 90.73 Neigh | 0.36753 | 0.36753 | 0.36753 | 0.0 | 2.04 Comm | 0.369 | 0.369 | 0.369 | 0.0 | 2.04 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0015721 | 0.0015721 | 0.0015721 | 0.0 | 0.01 Other | | 0.9347 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46199 ave 46199 max 46199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46199 Ave neighs/atom = 398.267 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 : 582261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582261 -334.83795 -334.83795 -48.065372 337.73347 -225.75098 -256.17861 -334.83795 0 582300 -334.83855 -334.83855 1.8274213 -3.6452968 9.8171464 -0.68958559 -334.83855 0 582400 -334.83858 -334.83858 -0.55228172 -0.85057762 -1.185515 0.37924749 -334.83858 0 582500 -334.83858 -334.83858 0.01616589 0.02488973 -0.062551462 0.086159403 -334.83858 0 582600 -334.83858 -334.83858 -0.023233211 -0.064126677 0.10521232 -0.11078528 -334.83858 0 582700 -334.83858 -334.83858 -3.8009109e-05 -8.182161e-05 -6.8599979e-05 3.6394263e-05 -334.83858 0 582750 -334.83858 -334.83858 -0.00017577366 -0.00037160265 -0.00047068593 0.0003149676 -334.83858 0 Loop time of 14.2657 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.83794876 -334.838580631 -334.838580631 Force two-norm initial, final = 0.580627 8.11277e-07 Force max component initial, final = 0.403167 5.61976e-07 Final line search alpha, max atom move = 1 5.61976e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.926 | 12.926 | 12.926 | 0.0 | 90.61 Neigh | 0.47976 | 0.47976 | 0.47976 | 0.0 | 3.36 Comm | 0.26437 | 0.26437 | 0.26437 | 0.0 | 1.85 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.01 Other | | 0.5945 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46231 ave 46231 max 46231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46231 Ave neighs/atom = 398.543 Neighbor list builds = 53 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 : 582750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582750 -334.85862 -334.85862 -30.990026 282.77534 -229.4466 -146.29882 -334.85862 0 582800 -334.85885 -334.85885 5.4735584 9.61787 8.5902995 -1.7874943 -334.85885 0 582900 -334.85886 -334.85886 -0.034368113 1.2292466 -0.095911772 -1.2364392 -334.85886 0 583000 -334.85886 -334.85886 -0.29288155 0.026294548 -1.1090003 0.20406107 -334.85886 0 583100 -334.85886 -334.85886 0.12307946 -0.27757509 0.56268363 0.084129841 -334.85886 0 583200 -334.85886 -334.85886 0.00061384599 0.0011027661 -0.00057686365 0.0013156356 -334.85886 0 583300 -334.85886 -334.85886 0.00012897676 -0.0012870565 0.0015497517 0.00012423511 -334.85886 0 583400 -334.85886 -334.85886 1.3408319e-06 5.1181324e-06 3.4061186e-06 -4.5017551e-06 -334.85886 0 583420 -334.85886 -334.85886 1.4426708e-06 3.0701518e-06 1.6984157e-05 -1.5726296e-05 -334.85886 0 Loop time of 19.1792 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 = -334.858624136 -334.858859836 -334.858859836 Force two-norm initial, final = 0.470906 2.81863e-08 Force max component initial, final = 0.337538 2.02773e-08 Final line search alpha, max atom move = 1 2.02773e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.678 | 17.678 | 17.678 | 0.0 | 92.17 Neigh | 0.36679 | 0.36679 | 0.36679 | 0.0 | 1.91 Comm | 0.27653 | 0.27653 | 0.27653 | 0.0 | 1.44 Output | 0.02067 | 0.02067 | 0.02067 | 0.0 | 0.11 Modify | 0.0016809 | 0.0016809 | 0.0016809 | 0.0 | 0.01 Other | | 0.8354 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46215 ave 46215 max 46215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46215 Ave neighs/atom = 398.405 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583420 -334.85264 -334.85264 2.8703422 197.09637 -216.33241 27.847064 -334.85264 0 583500 -334.85272 -334.85272 1.9063234 1.5994316 2.0405968 2.0789419 -334.85272 0 583600 -334.85272 -334.85272 1.5374258 2.1432883 0.81809453 1.6508945 -334.85272 0 583700 -334.85272 -334.85272 -0.66973364 -0.31002962 -1.3448856 -0.35428573 -334.85272 0 583800 -334.85272 -334.85272 -0.7067815 -0.67624148 -0.43107192 -1.0130311 -334.85272 0 583900 -334.85272 -334.85272 -0.019107744 0.020996001 -0.034807829 -0.043511403 -334.85272 0 584000 -334.85272 -334.85272 -0.0005436245 -0.00056411585 -0.00051849493 -0.00054826272 -334.85272 0 584079 -334.85272 -334.85272 -0.00012074766 -0.0001005415 -0.00018772097 -7.3980518e-05 -334.85272 0 Loop time of 18.6135 on 1 procs for 659 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.852636634 -334.852717001 -334.852717001 Force two-norm initial, final = 0.351587 4.02344e-07 Force max component initial, final = 0.258217 2.24114e-07 Final line search alpha, max atom move = 1 2.24114e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.576 | 17.576 | 17.576 | 0.0 | 94.43 Neigh | 0.048383 | 0.048383 | 0.048383 | 0.0 | 0.26 Comm | 0.27284 | 0.27284 | 0.27284 | 0.0 | 1.47 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.022039 | 0.022039 | 0.022039 | 0.0 | 0.12 Other | | 0.6941 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46189 ave 46189 max 46189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46189 Ave neighs/atom = 398.181 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 : 584079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584079 -334.81726 -334.81726 36.426805 109.97594 -200.03937 199.34384 -334.81726 0 584100 -334.81762 -334.81762 -2.991832 -20.049721 3.6962548 7.3779703 -334.81762 0 584200 -334.81766 -334.81766 3.3540631 3.9244085 9.6837997 -3.5460189 -334.81766 0 584300 -334.81766 -334.81766 -0.95054739 -0.28999022 -0.99789847 -1.5637535 -334.81766 0 584400 -334.81766 -334.81766 -0.0630556 -0.32222715 0.15562613 -0.022565787 -334.81766 0 584500 -334.81766 -334.81766 0.088093951 0.029426457 0.11061728 0.12423812 -334.81766 0 584600 -334.81766 -334.81766 0.015533769 0.033461899 0.014763752 -0.0016243432 -334.81766 0 584675 -334.81766 -334.81766 -0.011774224 -0.013854805 -0.0075131996 -0.013954668 -334.81766 0 Loop time of 17.1263 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 = -334.817262626 -334.817663002 -334.817663002 Force two-norm initial, final = 0.370544 3.11615e-05 Force max component initial, final = 0.23877 1.66552e-05 Final line search alpha, max atom move = 1 1.66552e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.993 | 15.993 | 15.993 | 0.0 | 93.38 Neigh | 0.28172 | 0.28172 | 0.28172 | 0.0 | 1.64 Comm | 0.26667 | 0.26667 | 0.26667 | 0.0 | 1.56 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.01 Other | | 0.5835 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46166 ave 46166 max 46166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46166 Ave neighs/atom = 397.983 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 : 584675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584675 -334.75284 -334.75284 72.357744 -10.183002 -166.32355 393.57979 -334.75284 0 584700 -334.75397 -334.75397 5.3458315 11.051819 -0.093412647 5.0790881 -334.75397 0 584800 -334.75409 -334.75409 -0.26394687 -0.14210055 -0.23431248 -0.41542758 -334.75409 0 584900 -334.75409 -334.75409 0.15891233 -1.7213557 1.2650175 0.93307518 -334.75409 0 585000 -334.75409 -334.75409 -0.22045129 -0.17141325 -0.18709348 -0.30284714 -334.75409 0 585100 -334.75409 -334.75409 -0.023614058 -0.028991593 -0.020235091 -0.021615489 -334.75409 0 585200 -334.75409 -334.75409 3.1030607e-05 0.00012597351 0.00035824291 -0.00039112459 -334.75409 0 585300 -334.75409 -334.75409 5.8405177e-06 2.5313459e-06 6.8157166e-06 8.1744906e-06 -334.75409 0 585400 -334.75409 -334.75409 -2.4220033e-08 1.9284927e-07 -2.0348646e-07 -6.202291e-08 -334.75409 0 585500 -334.75409 -334.75409 3.208781e-09 4.3446286e-09 2.6848609e-09 2.5968534e-09 -334.75409 0 585525 -334.75409 -334.75409 -3.5610279e-09 -2.1247756e-09 -1.46538e-09 -7.0929282e-09 -334.75409 0 Loop time of 24.4457 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 = -334.752837579 -334.754090446 -334.754090446 Force two-norm initial, final = 0.530432 1.03439e-11 Force max component initial, final = 0.469809 8.46547e-12 Final line search alpha, max atom move = 1 8.46547e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.395 | 22.395 | 22.395 | 0.0 | 91.61 Neigh | 0.4539 | 0.4539 | 0.4539 | 0.0 | 1.86 Comm | 0.39448 | 0.39448 | 0.39448 | 0.0 | 1.61 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.022409 | 0.022409 | 0.022409 | 0.0 | 0.09 Other | | 1.18 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46150 ave 46150 max 46150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46150 Ave neighs/atom = 397.845 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 : 585525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585525 -334.66326 -334.66326 106.45869 -104.92654 -139.1186 563.42122 -334.66326 0 585600 -334.66561 -334.66561 15.435239 39.281964 9.2798972 -2.2561445 -334.66561 0 585700 -334.66568 -334.66568 3.0774402 0.46895398 6.0285296 2.734837 -334.66568 0 585800 -334.66568 -334.66568 1.1776028 1.0493051 3.2336555 -0.75015206 -334.66568 0 585900 -334.66568 -334.66568 0.30684331 0.16999379 1.220994 -0.47045789 -334.66568 0 586000 -334.66568 -334.66568 -0.057713465 -0.057085752 -0.012410436 -0.10364421 -334.66568 0 586100 -334.66568 -334.66568 -0.030989957 -0.065617137 -0.13075186 0.10339912 -334.66568 0 586200 -334.66568 -334.66568 0.0064726468 -0.012420122 -0.0080017308 0.039839793 -334.66568 0 586215 -334.66568 -334.66568 0.00085050011 -0.003826882 0.0051989899 0.0011793924 -334.66568 0 Loop time of 20.1849 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.663258834 -334.665684084 -334.665684084 Force two-norm initial, final = 0.732751 8.84754e-06 Force max component initial, final = 0.672614 6.20795e-06 Final line search alpha, max atom move = 1 6.20795e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.074 | 18.074 | 18.074 | 0.0 | 89.54 Neigh | 0.70401 | 0.70401 | 0.70401 | 0.0 | 3.49 Comm | 0.43316 | 0.43316 | 0.43316 | 0.0 | 2.15 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.01 Other | | 0.9713 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46159 ave 46159 max 46159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46159 Ave neighs/atom = 397.922 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586215 -334.55508 -334.55508 138.48858 -184.32193 -100.71277 700.50044 -334.55508 0 586300 -334.55866 -334.55866 -21.837545 -18.518744 23.465246 -70.459137 -334.55866 0 586400 -334.5587 -334.5587 2.1283482 3.0494474 1.4289082 1.9066889 -334.5587 0 586500 -334.5587 -334.5587 0.74607905 1.634056 -1.5018373 2.1060185 -334.5587 0 586600 -334.5587 -334.5587 0.059446677 -0.018971711 0.0856977 0.11161404 -334.5587 0 586700 -334.5587 -334.5587 -0.0060867754 0.058514845 0.039175002 -0.11595017 -334.5587 0 586800 -334.5587 -334.5587 0.014209979 0.0084307922 0.024572389 0.0096267549 -334.5587 0 586900 -334.5587 -334.5587 0.0010187024 0.00090685927 0.0015191018 0.00063014616 -334.5587 0 586944 -334.5587 -334.5587 -1.7504186e-06 -4.8097353e-07 2.2677752e-05 -2.7448034e-05 -334.5587 0 Loop time of 21.1025 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 = -334.555077448 -334.558701629 -334.558701629 Force two-norm initial, final = 0.907915 5.49289e-08 Force max component initial, final = 0.836393 3.27657e-08 Final line search alpha, max atom move = 1 3.27657e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.394 | 19.394 | 19.394 | 0.0 | 91.90 Neigh | 0.49627 | 0.49627 | 0.49627 | 0.0 | 2.35 Comm | 0.24335 | 0.24335 | 0.24335 | 0.0 | 1.15 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.00 Modify | 0.0018461 | 0.0018461 | 0.0018461 | 0.0 | 0.01 Other | | 0.9665 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46111 ave 46111 max 46111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46111 Ave neighs/atom = 397.509 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 : 586944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586944 -334.43603 -334.43603 149.46438 -253.90094 -73.680461 775.97455 -334.43603 0 587000 -334.44031 -334.44031 13.247778 -65.590703 38.211004 67.123033 -334.44031 0 587100 -334.44049 -334.44049 -5.8823227 -3.8831142 -3.1082173 -10.655637 -334.44049 0 587200 -334.44049 -334.44049 -1.6819927 -5.1690953 3.2644684 -3.1413513 -334.44049 0 587300 -334.44049 -334.44049 -0.062632168 -0.63902 2.8481968 -2.3970733 -334.44049 0 587400 -334.44049 -334.44049 -0.47207526 -0.71777054 -0.56227642 -0.13617881 -334.44049 0 587500 -334.44049 -334.44049 0.0051295279 0.0093162937 0.010219657 -0.0041473672 -334.44049 0 587600 -334.44049 -334.44049 -0.0020253927 -0.0035020952 -0.0018842947 -0.00068978829 -334.44049 0 587700 -334.44049 -334.44049 -7.8994713e-06 4.1830573e-05 0.00011655776 -0.00018208675 -334.44049 0 587800 -334.44049 -334.44049 3.4083069e-09 -1.0843365e-08 2.2123202e-08 -1.0549166e-09 -334.44049 0 587837 -334.44049 -334.44049 3.8346619e-08 4.6977913e-08 1.6009986e-08 5.2051959e-08 -334.44049 0 Loop time of 25.9713 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.436028321 -334.440492364 -334.440492364 Force two-norm initial, final = 1.01709 8.70539e-11 Force max component initial, final = 0.926714 6.215e-11 Final line search alpha, max atom move = 1 6.215e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.062 | 23.062 | 23.062 | 0.0 | 88.80 Neigh | 1.0991 | 1.0991 | 1.0991 | 0.0 | 4.23 Comm | 0.58082 | 0.58082 | 0.58082 | 0.0 | 2.24 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.00228 | 0.00228 | 0.00228 | 0.0 | 0.01 Other | | 1.227 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46286 ave 46286 max 46286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46286 Ave neighs/atom = 399.017 Neighbor list builds = 92 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 : 587837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587837 -334.31362 -334.31362 161.16033 -297.8586 -51.557969 832.89757 -334.31362 0 587900 -334.31828 -334.31828 10.372269 15.0751 37.680571 -21.638865 -334.31828 0 588000 -334.31837 -334.31837 -0.45152518 -7.7376741 -1.4872505 7.8703491 -334.31837 0 588100 -334.31838 -334.31838 -1.1589705 -1.6620067 -1.3914447 -0.42346013 -334.31838 0 588200 -334.31838 -334.31838 0.012752733 0.07999048 -0.064172751 0.022440469 -334.31838 0 588300 -334.31838 -334.31838 7.7403644e-05 0.00030455826 6.6395092e-05 -0.00013874242 -334.31838 0 588389 -334.31838 -334.31838 -2.1760736e-06 8.8901552e-06 -8.9705414e-06 -6.4478346e-06 -334.31838 0 Loop time of 16.3427 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 = -334.31362208 -334.318377028 -334.318377028 Force two-norm initial, final = 1.09676 1.72393e-08 Force max component initial, final = 0.994949 1.07181e-08 Final line search alpha, max atom move = 1 1.07181e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.523 | 14.523 | 14.523 | 0.0 | 88.86 Neigh | 0.7686 | 0.7686 | 0.7686 | 0.0 | 4.70 Comm | 0.26932 | 0.26932 | 0.26932 | 0.0 | 1.65 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.037966 | 0.037966 | 0.037966 | 0.0 | 0.23 Other | | 0.744 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46222 ave 46222 max 46222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46222 Ave neighs/atom = 398.466 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588389 -334.28124 -334.28124 40.215952 -2.5496722 -106.44849 229.64602 -334.28124 0 588400 -334.28157 -334.28157 -5.8311788 -21.047756 -76.619185 80.173405 -334.28157 0 588500 -334.28164 -334.28164 -0.13587329 -2.3692819 0.40244009 1.5592219 -334.28164 0 588600 -334.28164 -334.28164 -0.14109063 -0.29428332 -0.23775259 0.10876402 -334.28164 0 588700 -334.28164 -334.28164 -0.40939809 -0.52345559 -0.86631463 0.16157595 -334.28164 0 588800 -334.28164 -334.28164 -0.025112995 0.019708889 -0.095717838 0.00066996392 -334.28164 0 588879 -334.28164 -334.28164 -0.00068571309 -0.022384095 0.0033091398 0.017017816 -334.28164 0 Loop time of 14.2345 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 = -334.281243299 -334.281643337 -334.281643337 Force two-norm initial, final = 0.313909 3.43908e-05 Force max component initial, final = 0.274402 2.67482e-05 Final line search alpha, max atom move = 1 2.67482e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.89 | 12.89 | 12.89 | 0.0 | 90.56 Neigh | 0.46405 | 0.46405 | 0.46405 | 0.0 | 3.26 Comm | 0.22731 | 0.22731 | 0.22731 | 0.0 | 1.60 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.021551 | 0.021551 | 0.021551 | 0.0 | 0.15 Other | | 0.6312 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46250 ave 46250 max 46250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46250 Ave neighs/atom = 398.707 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 : 588879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588879 -334.15356 -334.15356 172.66372 -295.0776 -45.013301 858.08206 -334.15356 0 588900 -334.1579 -334.1579 -9.8250656 -26.306626 -29.032169 25.863598 -334.1579 0 589000 -334.15841 -334.15841 -7.2308248 -7.6933253 -5.1607833 -8.8383658 -334.15841 0 589100 -334.15841 -334.15841 -0.43599625 -0.38179131 1.1005647 -2.0267621 -334.15841 0 589200 -334.15841 -334.15841 -0.78333964 -0.63362545 -0.72389047 -0.99250301 -334.15841 0 589300 -334.15841 -334.15841 0.036722003 0.10138561 -0.010929119 0.019709516 -334.15841 0 589391 -334.15841 -334.15841 0.021899208 0.011502013 0.0021566644 0.052038946 -334.15841 0 Loop time of 15.0647 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 = -334.153562387 -334.158411579 -334.158411579 Force two-norm initial, final = 1.12446 6.44775e-05 Force max component initial, final = 1.02539 6.21743e-05 Final line search alpha, max atom move = 1 6.21743e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.419 | 13.419 | 13.419 | 0.0 | 89.07 Neigh | 0.49955 | 0.49955 | 0.49955 | 0.0 | 3.32 Comm | 0.34561 | 0.34561 | 0.34561 | 0.0 | 2.29 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.01 Other | | 0.7993 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46176 ave 46176 max 46176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46176 Ave neighs/atom = 398.069 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 : 589391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589391 -334.04035 -334.04035 152.3407 -312.77591 -34.388823 804.18684 -334.04035 0 589400 -334.04356 -334.04356 -11.311457 -24.582502 -28.735751 19.383883 -334.04356 0 589500 -334.04444 -334.04444 -18.150625 -60.230944 -2.6030338 8.3821024 -334.04444 0 589600 -334.04449 -334.04449 0.48607718 2.3416297 0.77765007 -1.6610483 -334.04449 0 589700 -334.0445 -334.0445 -0.52851282 -1.0318604 0.60307909 -1.1567571 -334.0445 0 589800 -334.0445 -334.0445 0.23575499 0.19701843 0.32187526 0.18837127 -334.0445 0 589900 -334.0445 -334.0445 0.075882024 -0.18346291 0.047490338 0.36361864 -334.0445 0 590000 -334.0445 -334.0445 0.045567507 0.038380485 0.049451192 0.048870843 -334.0445 0 590100 -334.0445 -334.0445 0.0038237488 0.059961265 -0.045530734 -0.0029592841 -334.0445 0 590200 -334.0445 -334.0445 5.4072456e-05 5.5004415e-05 6.0587887e-05 4.6625066e-05 -334.0445 0 590219 -334.0445 -334.0445 -9.3303373e-05 -5.1859088e-05 -0.00014060569 -8.7445335e-05 -334.0445 0 Loop time of 25.1424 on 1 procs for 828 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 = -334.040353291 -334.044497223 -334.044497223 Force two-norm initial, final = 1.06735 2.15338e-07 Force max component initial, final = 0.961265 1.68101e-07 Final line search alpha, max atom move = 1 1.68101e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.739 | 22.739 | 22.739 | 0.0 | 90.44 Neigh | 0.66401 | 0.66401 | 0.66401 | 0.0 | 2.64 Comm | 0.4735 | 0.4735 | 0.4735 | 0.0 | 1.88 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.002151 | 0.002151 | 0.002151 | 0.0 | 0.01 Other | | 1.263 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46125 ave 46125 max 46125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46125 Ave neighs/atom = 397.629 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 : 590219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590219 -333.94051 -333.94051 138.72594 -287.27357 -23.059655 726.51105 -333.94051 0 590300 -333.94375 -333.94375 -2.5983972 0.25142318 -2.3614414 -5.6851735 -333.94375 0 590400 -333.94379 -333.94379 -0.40214047 -0.45667867 -0.52521018 -0.22453257 -333.94379 0 590500 -333.94379 -333.94379 0.32150831 0.28793977 -0.16034218 0.83692734 -333.94379 0 590578 -333.94379 -333.94379 2.1825259e-05 0.019408671 -0.020205186 0.00086199049 -333.94379 0 Loop time of 11.3073 on 1 procs for 359 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 = -333.940505402 -333.943788049 -333.943788049 Force two-norm initial, final = 0.964872 3.38559e-05 Force max component initial, final = 0.868646 2.41624e-05 Final line search alpha, max atom move = 1 2.41624e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.244 | 10.244 | 10.244 | 0.0 | 90.60 Neigh | 0.40576 | 0.40576 | 0.40576 | 0.0 | 3.59 Comm | 0.11116 | 0.11116 | 0.11116 | 0.0 | 0.98 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.021197 | 0.021197 | 0.021197 | 0.0 | 0.19 Other | | 0.5249 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 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 : 590578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590578 -333.85685 -333.85685 110.74695 -248.31491 -17.392862 597.94861 -333.85685 0 590600 -333.85887 -333.85887 -6.9024903 -0.40290749 2.4951336 -22.799697 -333.85887 0 590700 -333.85911 -333.85911 -0.15547364 -0.57761359 -0.19753142 0.30872409 -333.85911 0 590800 -333.85911 -333.85911 0.18626131 0.4185515 0.45546233 -0.3152299 -333.85911 0 590900 -333.85912 -333.85912 -0.036895188 -0.013020429 0.097127976 -0.19479311 -333.85912 0 591000 -333.85912 -333.85912 -0.0092105941 -0.0073749475 -0.0073460613 -0.012910773 -333.85912 0 591100 -333.85912 -333.85912 -0.00062181195 -0.00080369618 -0.00029487277 -0.00076686691 -333.85912 0 591200 -333.85912 -333.85912 -1.2600013e-05 -2.5461878e-05 2.3910655e-06 -1.4729226e-05 -333.85912 0 591294 -333.85912 -333.85912 -3.5606817e-08 -2.2905559e-08 -3.2580933e-08 -5.1333958e-08 -333.85912 0 Loop time of 21.8358 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 = -333.85685118 -333.859115469 -333.859115469 Force two-norm initial, final = 0.80038 1.08404e-10 Force max component initial, final = 0.715108 6.13856e-11 Final line search alpha, max atom move = 1 6.13856e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.081 | 20.081 | 20.081 | 0.0 | 91.96 Neigh | 0.46217 | 0.46217 | 0.46217 | 0.0 | 2.12 Comm | 0.31643 | 0.31643 | 0.31643 | 0.0 | 1.45 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0018804 | 0.0018804 | 0.0018804 | 0.0 | 0.01 Other | | 0.9745 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46052 ave 46052 max 46052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46052 Ave neighs/atom = 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 : 591294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591294 -333.79117 -333.79117 91.939951 -199.36957 -2.7625912 477.95202 -333.79117 0 591300 -333.79211 -333.79211 1.3017235 -20.885529 22.279235 2.5114645 -333.79211 0 591400 -333.79257 -333.79257 -1.1388012 -4.2908358 -0.32165819 1.1960904 -333.79257 0 591500 -333.79257 -333.79257 -0.57207558 -0.10905373 -0.19249518 -1.4146778 -333.79257 0 591600 -333.79258 -333.79258 -0.1201984 0.38049676 1.3150808 -2.0561728 -333.79258 0 591700 -333.79258 -333.79258 0.22686498 -0.19785164 0.37259227 0.50585431 -333.79258 0 591800 -333.79258 -333.79258 0.12397336 0.18062784 0.179546 0.011746221 -333.79258 0 591900 -333.79258 -333.79258 0.018887214 -0.0018486581 0.0033672144 0.055143085 -333.79258 0 592000 -333.79258 -333.79258 0.10779258 0.11467181 0.10130935 0.10739659 -333.79258 0 592100 -333.79258 -333.79258 4.1535227e-05 0.00030319167 -0.00019944647 2.0860488e-05 -333.79258 0 592200 -333.79258 -333.79258 1.2251271e-05 8.4633532e-06 5.318557e-06 2.2971902e-05 -333.79258 0 592300 -333.79258 -333.79258 1.6385422e-07 2.5722798e-07 -5.4330397e-08 2.8866509e-07 -333.79258 0 592400 -333.79258 -333.79258 -5.0510377e-09 6.4712e-09 -9.9632523e-09 -1.1661061e-08 -333.79258 0 592476 -333.79258 -333.79258 -5.4693413e-10 -5.1893091e-09 1.9987347e-09 1.5497721e-09 -333.79258 0 Loop time of 35.4306 on 1 procs for 1182 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 = -333.791168318 -333.792577354 -333.792577354 Force two-norm initial, final = 0.63942 7.03383e-12 Force max component initial, final = 0.571713 6.20914e-12 Final line search alpha, max atom move = 1 6.20914e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.663 | 32.663 | 32.663 | 0.0 | 92.19 Neigh | 0.43849 | 0.43849 | 0.43849 | 0.0 | 1.24 Comm | 0.66258 | 0.66258 | 0.66258 | 0.0 | 1.87 Output | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.00 Modify | 0.0042298 | 0.0042298 | 0.0042298 | 0.0 | 0.01 Other | | 1.662 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46068 ave 46068 max 46068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46068 Ave neighs/atom = 397.138 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592476 -333.74495 -333.74495 65.832129 -146.75901 8.0166514 336.23875 -333.74495 0 592500 -333.74559 -333.74559 5.553835 -0.41466435 -3.2067429 20.282912 -333.74559 0 592600 -333.74565 -333.74565 5.4421535 5.9660509 6.7862783 3.5741312 -333.74565 0 592700 -333.74566 -333.74566 0.40171978 -0.088087755 1.6793899 -0.38614284 -333.74566 0 592800 -333.74566 -333.74566 1.0918992 1.3228467 0.64623861 1.3066124 -333.74566 0 592900 -333.74566 -333.74566 -0.49175802 -0.33550772 -0.65823246 -0.48153389 -333.74566 0 593000 -333.74566 -333.74566 -0.11979561 0.12582845 -0.06249082 -0.42272446 -333.74566 0 593100 -333.74566 -333.74566 0.00048334462 0.15863296 0.086505911 -0.24368884 -333.74566 0 593200 -333.74566 -333.74566 0.010280367 0.0385735 0.024004081 -0.031736479 -333.74566 0 593210 -333.74566 -333.74566 0.0019509281 0.0032034092 0.0038007724 -0.0011513972 -333.74566 0 Loop time of 21.9623 on 1 procs for 734 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 = -333.744952475 -333.745657833 -333.745657833 Force two-norm initial, final = 0.453043 1.27951e-05 Force max component initial, final = 0.402264 4.54742e-06 Final line search alpha, max atom move = 1 4.54742e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.072 | 20.072 | 20.072 | 0.0 | 91.40 Neigh | 0.39196 | 0.39196 | 0.39196 | 0.0 | 1.78 Comm | 0.36071 | 0.36071 | 0.36071 | 0.0 | 1.64 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.0016785 | 0.0016785 | 0.0016785 | 0.0 | 0.01 Other | | 1.135 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46072 ave 46072 max 46072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46072 Ave neighs/atom = 397.172 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 : 593210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593210 -333.71907 -333.71907 35.029422 -83.445607 0.1780429 188.35583 -333.71907 0 593300 -333.71929 -333.71929 -1.1850541 -1.2621349 1.6011223 -3.8941498 -333.71929 0 593400 -333.71929 -333.71929 -0.87228023 0.66917479 -1.44681 -1.8392054 -333.71929 0 593500 -333.71929 -333.71929 -0.0045105427 -0.018936297 -0.0029812801 0.0083859494 -333.71929 0 593600 -333.71929 -333.71929 -0.00040890358 -0.0064518024 0.0080899337 -0.002864842 -333.71929 0 593700 -333.71929 -333.71929 -3.88875e-05 -2.5143607e-05 -2.4709681e-05 -6.6809211e-05 -333.71929 0 593800 -333.71929 -333.71929 -5.4209798e-07 -5.8465966e-07 -6.5438656e-07 -3.8724771e-07 -333.71929 0 593810 -333.71929 -333.71929 1.6187537e-08 4.612523e-09 3.8458918e-08 5.4911695e-09 -333.71929 0 Loop time of 17.9589 on 1 procs for 600 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 = -333.719066997 -333.71929324 -333.71929324 Force two-norm initial, final = 0.254491 6.64637e-11 Force max component initial, final = 0.225369 4.60181e-11 Final line search alpha, max atom move = 1 4.60181e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.534 | 16.534 | 16.534 | 0.0 | 92.07 Neigh | 0.30969 | 0.30969 | 0.30969 | 0.0 | 1.72 Comm | 0.33272 | 0.33272 | 0.33272 | 0.0 | 1.85 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.021822 | 0.021822 | 0.021822 | 0.0 | 0.12 Other | | 0.7603 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46076 ave 46076 max 46076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46076 Ave neighs/atom = 397.207 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593810 -333.71393 -333.71393 5.5026113 -17.703998 2.130226 32.081606 -333.71393 0 593900 -333.71395 -333.71395 0.74452398 1.9550503 -0.38421729 0.66273895 -333.71395 0 594000 -333.71395 -333.71395 0.075716351 0.071229643 0.14057443 0.01534498 -333.71395 0 594047 -333.71395 -333.71395 0.0027744477 -0.043138325 -0.002204987 0.053666655 -333.71395 0 Loop time of 7.09571 on 1 procs for 237 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 = -333.713930677 -333.713952269 -333.713952269 Force two-norm initial, final = 0.0478285 9.0986e-05 Force max component initial, final = 0.0383883 6.42162e-05 Final line search alpha, max atom move = 1 6.42162e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4777 | 6.4777 | 6.4777 | 0.0 | 91.29 Neigh | 0.093494 | 0.093494 | 0.093494 | 0.0 | 1.32 Comm | 0.10028 | 0.10028 | 0.10028 | 0.0 | 1.41 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.01 Other | | 0.4237 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46096 ave 46096 max 46096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46096 Ave neighs/atom = 397.379 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 : 594047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594047 -333.72966 -333.72966 -23.928195 42.255107 0.26533516 -114.30503 -333.72966 0 594100 -333.72974 -333.72974 3.897604 0.29871437 8.8980597 2.496038 -333.72974 0 594200 -333.72975 -333.72975 -0.89116719 -0.70087542 -3.4567669 1.4841408 -333.72975 0 594300 -333.72975 -333.72975 -0.69274327 -0.053092541 -0.99472774 -1.0304095 -333.72975 0 594400 -333.72975 -333.72975 -0.20158956 -1.8971836 2.2784695 -0.98605462 -333.72975 0 594500 -333.72975 -333.72975 0.012228517 0.00543948 0.017115714 0.014130357 -333.72975 0 594600 -333.72975 -333.72975 0.0058900929 0.0017796557 0.0069193644 0.0089712585 -333.72975 0 594700 -333.72975 -333.72975 0.00071155784 -0.00011136223 0.00060182927 0.0016442065 -333.72975 0 594717 -333.72975 -333.72975 -3.3408965e-05 -4.122504e-05 9.2032994e-06 -6.8205154e-05 -333.72975 0 Loop time of 19.9814 on 1 procs for 670 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 = -333.729659351 -333.729750606 -333.729750606 Force two-norm initial, final = 0.151099 1.45747e-07 Force max component initial, final = 0.136777 8.1615e-08 Final line search alpha, max atom move = 1 8.1615e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.643 | 18.643 | 18.643 | 0.0 | 93.30 Neigh | 0.24038 | 0.24038 | 0.24038 | 0.0 | 1.20 Comm | 0.2361 | 0.2361 | 0.2361 | 0.0 | 1.18 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.0021248 | 0.0021248 | 0.0021248 | 0.0 | 0.01 Other | | 0.859 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46128 ave 46128 max 46128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46128 Ave neighs/atom = 397.655 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 : 594717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594717 -333.76599 -333.76599 -57.8004 96.292675 -0.95554455 -268.73833 -333.76599 0 594800 -333.76642 -333.76642 3.8178681 -0.12673448 8.2408493 3.3394894 -333.76642 0 594900 -333.76643 -333.76643 -3.4989914 -1.0823996 -4.7795272 -4.6350475 -333.76643 0 595000 -333.76643 -333.76643 0.20891136 0.1809217 0.089933226 0.35587914 -333.76643 0 595100 -333.76643 -333.76643 0.13522353 -0.087316093 0.30303232 0.18995435 -333.76643 0 595200 -333.76643 -333.76643 -0.0020232714 -0.0012441768 0.00075794813 -0.0055835855 -333.76643 0 595300 -333.76643 -333.76643 6.3720524e-05 -4.5629872e-05 -0.00010224097 0.00033903242 -333.76643 0 595400 -333.76643 -333.76643 9.8461002e-07 2.0494532e-06 4.3961101e-07 4.6476589e-07 -333.76643 0 595488 -333.76643 -333.76643 4.2543382e-08 -8.8496844e-08 6.071327e-08 1.5541372e-07 -333.76643 0 Loop time of 23.1894 on 1 procs for 771 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 = -333.765994626 -333.766434878 -333.766434878 Force two-norm initial, final = 0.352306 2.34635e-10 Force max component initial, final = 0.321557 1.85965e-10 Final line search alpha, max atom move = 1 1.85965e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.174 | 21.174 | 21.174 | 0.0 | 91.31 Neigh | 0.41678 | 0.41678 | 0.41678 | 0.0 | 1.80 Comm | 0.40495 | 0.40495 | 0.40495 | 0.0 | 1.75 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0017288 | 0.0017288 | 0.0017288 | 0.0 | 0.01 Other | | 1.191 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46141 ave 46141 max 46141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46141 Ave neighs/atom = 397.767 Neighbor list builds = 53 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595488 -333.82231 -333.82231 -74.897574 167.47268 2.7694623 -394.93486 -333.82231 0 595500 -333.8231 -333.8231 -43.878717 -52.581123 -8.9320004 -70.123027 -333.8231 0 595600 -333.8233 -333.8233 0.32869719 -2.4299461 -0.18121655 3.5972542 -333.8233 0 595700 -333.82331 -333.82331 0.87172112 1.3875229 0.45322963 0.77441079 -333.82331 0 595800 -333.82331 -333.82331 0.010270314 -0.55447042 0.079863033 0.50541832 -333.82331 0 595900 -333.82331 -333.82331 -0.063017682 0.59101329 -0.99500946 0.21494313 -333.82331 0 596000 -333.82331 -333.82331 0.001505557 0.008025885 4.5033446e-05 -0.0035542474 -333.82331 0 596100 -333.82331 -333.82331 0.00011731473 -0.00010858271 0.00067847677 -0.00021794985 -333.82331 0 596122 -333.82331 -333.82331 0.00015382724 0.00010019579 0.00015902736 0.00020225855 -333.82331 0 Loop time of 19.4928 on 1 procs for 634 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 = -333.822307443 -333.823311679 -333.823311679 Force two-norm initial, final = 0.529668 4.1227e-07 Force max component initial, final = 0.472508 2.42002e-07 Final line search alpha, max atom move = 1 2.42002e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.415 | 17.415 | 17.415 | 0.0 | 89.34 Neigh | 0.91255 | 0.91255 | 0.91255 | 0.0 | 4.68 Comm | 0.36082 | 0.36082 | 0.36082 | 0.0 | 1.85 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.01 Other | | 0.8026 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46130 ave 46130 max 46130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46130 Ave neighs/atom = 397.672 Neighbor list builds = 105 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 : 596122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596122 -333.89733 -333.89733 -103.38092 204.44353 10.877527 -525.46382 -333.89733 0 596200 -333.89908 -333.89908 34.552822 -9.445976 51.584084 61.520357 -333.89908 0 596300 -333.89912 -333.89912 -2.8158665 -3.3431631 -3.3150811 -1.7893553 -333.89912 0 596400 -333.89912 -333.89912 -0.46824656 -1.5849486 -0.38078791 0.56099678 -333.89912 0 596500 -333.89912 -333.89912 -0.31312406 -0.38236438 0.19939693 -0.75640473 -333.89912 0 596600 -333.89912 -333.89912 -0.1329506 -0.35459101 -0.22617017 0.18190939 -333.89912 0 596653 -333.89912 -333.89912 -0.040468177 -0.082472052 -0.026002165 -0.012930314 -333.89912 0 Loop time of 16.4642 on 1 procs for 531 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.89733385 -333.899123681 -333.899123681 Force two-norm initial, final = 0.696515 0.000117439 Force max component initial, final = 0.62859 9.86249e-05 Final line search alpha, max atom move = 1 9.86249e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.335 | 14.335 | 14.335 | 0.0 | 87.07 Neigh | 1.2069 | 1.2069 | 1.2069 | 0.0 | 7.33 Comm | 0.25334 | 0.25334 | 0.25334 | 0.0 | 1.54 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.01 Other | | 0.668 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46117 ave 46117 max 46117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46117 Ave neighs/atom = 397.56 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 : 596653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596653 -333.98977 -333.98977 -109.5477 256.21399 28.957309 -613.8144 -333.98977 0 596700 -333.99217 -333.99217 -1.9610937 15.218963 -33.509424 12.40718 -333.99217 0 596800 -333.99235 -333.99235 -5.7315092 -4.7122016 -8.1366788 -4.3456471 -333.99235 0 596900 -333.99236 -333.99236 -0.48038679 0.29804178 -2.1061876 0.36698549 -333.99236 0 597000 -333.99236 -333.99236 -0.49245718 -0.25735064 0.40653873 -1.6265596 -333.99236 0 597100 -333.99236 -333.99236 -0.01285731 -0.0026043541 0.034228064 -0.070195641 -333.99236 0 597200 -333.99236 -333.99236 -0.075707823 -0.14266966 -0.089134814 0.0046810037 -333.99236 0 597300 -333.99236 -333.99236 -0.037971138 -0.098332765 -0.046166846 0.030586197 -333.99236 0 597400 -333.99236 -333.99236 0.00095261226 0.0016000484 0.0013298754 -7.2087012e-05 -333.99236 0 597402 -333.99236 -333.99236 -0.00049421613 -0.010632285 0.011761576 -0.0026119389 -333.99236 0 Loop time of 23.0972 on 1 procs for 749 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 = -333.989772105 -333.992357737 -333.992357737 Force two-norm initial, final = 0.823325 2.01207e-05 Force max component initial, final = 0.734139 1.40651e-05 Final line search alpha, max atom move = 1 1.40651e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.841 | 20.841 | 20.841 | 0.0 | 90.23 Neigh | 0.8874 | 0.8874 | 0.8874 | 0.0 | 3.84 Comm | 0.37341 | 0.37341 | 0.37341 | 0.0 | 1.62 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0016422 | 0.0016422 | 0.0016422 | 0.0 | 0.01 Other | | 0.9936 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46144 ave 46144 max 46144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46144 Ave neighs/atom = 397.793 Neighbor list builds = 105 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 : 597402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597402 -334.09688 -334.09688 -144.1427 276.85365 28.390012 -737.67177 -334.09688 0 597500 -334.10039 -334.10039 9.8172053 5.6667804 19.574057 4.2107782 -334.10039 0 597600 -334.10047 -334.10047 1.6531307 -5.2378045 6.1967028 4.0004939 -334.10047 0 597700 -334.10047 -334.10047 0.32992491 0.48033042 1.0684991 -0.55905477 -334.10047 0 597800 -334.10047 -334.10047 0.012142079 0.10434929 0.050289854 -0.11821291 -334.10047 0 597900 -334.10047 -334.10047 -0.013845009 -0.0089157043 0.018941513 -0.051560836 -334.10047 0 597989 -334.10047 -334.10047 0.0032583353 0.0025217921 0.00083925774 0.0064139561 -334.10047 0 Loop time of 18.3537 on 1 procs for 587 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 = -334.096883006 -334.100469287 -334.100469287 Force two-norm initial, final = 0.973116 1.25301e-05 Force max component initial, final = 0.882094 7.67081e-06 Final line search alpha, max atom move = 1 7.67081e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.19 | 16.19 | 16.19 | 0.0 | 88.21 Neigh | 1.0572 | 1.0572 | 1.0572 | 0.0 | 5.76 Comm | 0.33396 | 0.33396 | 0.33396 | 0.0 | 1.82 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.01 Other | | 0.7713 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46144 ave 46144 max 46144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46144 Ave neighs/atom = 397.793 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 : 597989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597989 -334.21562 -334.21562 -139.92028 307.26808 46.355949 -773.38488 -334.21562 0 598000 -334.21879 -334.21879 87.102766 11.307929 193.74576 56.254606 -334.21879 0 598100 -334.2198 -334.2198 -18.081797 -40.192256 -6.1156381 -7.9374969 -334.2198 0 598200 -334.21988 -334.21988 4.6269329 0.84930611 4.6358117 8.395681 -334.21988 0 598300 -334.21988 -334.21988 -1.8248438 -1.8874935 -1.5247542 -2.0622838 -334.21988 0 598400 -334.21989 -334.21989 0.22003392 1.0491038 -0.42707713 0.03807505 -334.21989 0 598500 -334.21989 -334.21989 -0.060650611 -0.034387528 -0.088999216 -0.058565089 -334.21989 0 598600 -334.21989 -334.21989 -0.0072112235 0.011467459 -0.0067745667 -0.026326563 -334.21989 0 598700 -334.21989 -334.21989 0.016842039 0.017131789 0.017642292 0.015752036 -334.21989 0 598800 -334.21989 -334.21989 -2.2871667e-06 -4.7857472e-07 -6.9496657e-06 5.6674039e-07 -334.21989 0 598900 -334.21989 -334.21989 -4.6233693e-09 -3.7133166e-09 -7.9139925e-09 -2.2427989e-09 -334.21989 0 598915 -334.21989 -334.21989 1.5407094e-08 3.8881855e-08 -3.0474995e-09 1.0386925e-08 -334.21989 0 Loop time of 28.3317 on 1 procs for 926 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 = -334.21561984 -334.219885168 -334.219885168 Force two-norm initial, final = 1.03066 4.94405e-11 Force max component initial, final = 0.924561 4.64582e-11 Final line search alpha, max atom move = 1 4.64582e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.467 | 25.467 | 25.467 | 0.0 | 89.89 Neigh | 0.98928 | 0.98928 | 0.98928 | 0.0 | 3.49 Comm | 0.49324 | 0.49324 | 0.49324 | 0.0 | 1.74 Output | 0.021839 | 0.021839 | 0.021839 | 0.0 | 0.08 Modify | 0.022392 | 0.022392 | 0.022392 | 0.0 | 0.08 Other | | 1.337 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46200 ave 46200 max 46200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46200 Ave neighs/atom = 398.276 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 : 598915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598915 -334.34143 -334.34143 -157.74744 281.8971 55.384902 -810.52431 -334.34143 0 599000 -334.34611 -334.34611 1.6972099 3.964333 4.6965142 -3.5692175 -334.34611 0 599100 -334.3462 -334.3462 1.2266635 -5.9866702 5.8184162 3.8482445 -334.3462 0 599200 -334.3462 -334.3462 -0.98519634 -0.57760916 -0.85945544 -1.5185244 -334.3462 0 599300 -334.3462 -334.3462 0.1566571 0.16616052 0.14958068 0.15423009 -334.3462 0 599400 -334.3462 -334.3462 0.010576654 0.0099126975 0.03992514 -0.018107876 -334.3462 0 599500 -334.3462 -334.3462 0.0022013808 0.0030768803 0.0017703276 0.0017569345 -334.3462 0 599529 -334.3462 -334.3462 -8.9334405e-05 4.4698907e-05 -3.7850658e-05 -0.00027485146 -334.3462 0 Loop time of 18.888 on 1 procs for 614 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 = -334.341434269 -334.346200244 -334.346200244 Force two-norm initial, final = 1.06428 1.12173e-06 Force max component initial, final = 0.96871 3.2856e-07 Final line search alpha, max atom move = 1 3.2856e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.704 | 16.704 | 16.704 | 0.0 | 88.43 Neigh | 0.8993 | 0.8993 | 0.8993 | 0.0 | 4.76 Comm | 0.34635 | 0.34635 | 0.34635 | 0.0 | 1.83 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 0.01 Other | | 0.9368 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46217 ave 46217 max 46217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46217 Ave neighs/atom = 398.422 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 : 599529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599529 -334.46873 -334.46873 -158.08199 266.72481 70.484986 -811.45576 -334.46873 0 599600 -334.47333 -334.47333 -17.121617 -47.650795 8.4889146 -12.202971 -334.47333 0 599700 -334.47356 -334.47356 -0.34715458 2.8369518 -5.607127 1.7287115 -334.47356 0 599800 -334.47357 -334.47357 -0.45414201 -0.28348048 -0.48735443 -0.59159112 -334.47357 0 599900 -334.47357 -334.47357 -0.31722073 -0.7124672 -0.67800738 0.43881239 -334.47357 0 600000 -334.47357 -334.47357 0.064283993 0.051069945 0.069234327 0.072547707 -334.47357 0 600100 -334.47357 -334.47357 0.033005831 0.018741771 0.02182586 0.058449863 -334.47357 0 600200 -334.47357 -334.47357 -0.0078384165 -0.012485297 -0.014839246 0.0038092931 -334.47357 0 600245 -334.47357 -334.47357 1.0270381e-05 0.00060857339 -0.0009468054 0.00036904315 -334.47357 0 Loop time of 22.1668 on 1 procs for 716 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 = -334.468732341 -334.473568473 -334.473568473 Force two-norm initial, final = 1.06083 3.22337e-06 Force max component initial, final = 0.969555 1.13102e-06 Final line search alpha, max atom move = 1 1.13102e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.821 | 19.821 | 19.821 | 0.0 | 89.42 Neigh | 0.94261 | 0.94261 | 0.94261 | 0.0 | 4.25 Comm | 0.38707 | 0.38707 | 0.38707 | 0.0 | 1.75 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0016263 | 0.0016263 | 0.0016263 | 0.0 | 0.01 Other | | 1.014 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46217 ave 46217 max 46217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46217 Ave neighs/atom = 398.422 Neighbor list builds = 106 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600245 -334.59064 -334.59064 -155.19714 203.23372 96.160888 -764.98603 -334.59064 0 600300 -334.59476 -334.59476 82.422288 139.97317 55.521762 51.771936 -334.59476 0 600400 -334.59502 -334.59502 2.3359778 20.569723 -3.2729084 -10.288882 -334.59502 0 600500 -334.59503 -334.59503 0.44888847 -1.0895478 1.9429066 0.4933066 -334.59503 0 600600 -334.59503 -334.59503 -0.43141209 -0.5210214 -0.41266697 -0.36054792 -334.59503 0 600700 -334.59503 -334.59503 0.00037955353 -0.00053363236 -0.0002159656 0.0018882585 -334.59503 0 600800 -334.59503 -334.59503 4.7502266e-07 2.3179198e-06 7.2603103e-06 -8.1531621e-06 -334.59503 0 600900 -334.59503 -334.59503 3.5021935e-07 6.7250146e-07 -9.4423236e-08 4.7257981e-07 -334.59503 0 600994 -334.59503 -334.59503 7.2028758e-09 -1.6657365e-08 1.4371782e-08 2.389421e-08 -334.59503 0 Loop time of 23.1281 on 1 procs for 749 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 = -334.590639133 -334.59503104 -334.59503104 Force two-norm initial, final = 0.988181 3.92783e-11 Force max component initial, final = 0.913786 2.85483e-11 Final line search alpha, max atom move = 1 2.85483e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.293 | 20.293 | 20.293 | 0.0 | 87.74 Neigh | 0.84364 | 0.84364 | 0.84364 | 0.0 | 3.65 Comm | 0.47064 | 0.47064 | 0.47064 | 0.0 | 2.03 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.022762 | 0.022762 | 0.022762 | 0.0 | 0.10 Other | | 1.498 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46057 ave 46057 max 46057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46057 Ave neighs/atom = 397.043 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 : 600994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600994 -334.69958 -334.69958 -128.08995 143.681 139.94937 -667.90022 -334.69958 0 601000 -334.70178 -334.70178 -48.126322 -3.9410971 -143.88918 3.4513119 -334.70178 0 601100 -334.70303 -334.70303 -6.4118572 -5.1263117 -6.9895067 -7.1197532 -334.70303 0 601200 -334.70304 -334.70304 1.1413742 -1.8188404 4.0632832 1.1796797 -334.70304 0 601300 -334.70304 -334.70304 -0.41953881 -0.1530098 -0.17260823 -0.93299839 -334.70304 0 601400 -334.70304 -334.70304 -0.19287143 0.10412477 -0.63131988 -0.051419162 -334.70304 0 601500 -334.70304 -334.70304 -0.04713366 -0.089042155 -0.12277163 0.070412807 -334.70304 0 601600 -334.70304 -334.70304 -0.0080741613 -0.053419834 0.043003003 -0.013805653 -334.70304 0 601700 -334.70304 -334.70304 0.019395548 0.013304658 0.015083954 0.029798033 -334.70304 0 601800 -334.70304 -334.70304 8.9327e-06 8.9226231e-06 9.0469086e-06 8.8285683e-06 -334.70304 0 601900 -334.70304 -334.70304 3.7908903e-08 1.2586765e-08 5.2932213e-08 4.8207731e-08 -334.70304 0 602000 -334.70304 -334.70304 -5.7639885e-08 -1.1795133e-08 -1.0811014e-07 -5.3014383e-08 -334.70304 0 602092 -334.70304 -334.70304 -7.4326393e-09 -1.0002843e-08 -1.4785721e-08 2.4906462e-09 -334.70304 0 Loop time of 33.0377 on 1 procs for 1098 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 = -334.699580539 -334.703036717 -334.703036717 Force two-norm initial, final = 0.864911 2.40255e-11 Force max component initial, final = 0.797621 1.7653e-11 Final line search alpha, max atom move = 1 1.7653e-11 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.221 | 30.221 | 30.221 | 0.0 | 91.47 Neigh | 0.70047 | 0.70047 | 0.70047 | 0.0 | 2.12 Comm | 0.42596 | 0.42596 | 0.42596 | 0.0 | 1.29 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.00 Modify | 0.0023868 | 0.0023868 | 0.0023868 | 0.0 | 0.01 Other | | 1.687 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46058 ave 46058 max 46058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46058 Ave neighs/atom = 397.052 Neighbor list builds = 73 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 : 602092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602092 -334.78823 -334.78823 -97.967314 58.116586 174.51774 -526.53627 -334.78823 0 602100 -334.78974 -334.78974 -23.382749 153.11478 -76.180429 -147.08259 -334.78974 0 602200 -334.7905 -334.7905 -2.4390462 -3.1027954 -2.06775 -2.1465933 -334.7905 0 602300 -334.7905 -334.7905 -0.11427218 0.87316241 -0.12265629 -1.0933227 -334.7905 0 602400 -334.7905 -334.7905 -0.96494625 -1.4761755 0.03084495 -1.4495082 -334.7905 0 602500 -334.7905 -334.7905 -0.14118649 -0.0073203596 -0.26495088 -0.15128823 -334.7905 0 602600 -334.7905 -334.7905 -0.0014999789 -0.0012834646 -0.0015050052 -0.0017114669 -334.7905 0 602700 -334.7905 -334.7905 -3.3704848e-06 -2.5789378e-05 2.1401928e-05 -5.7240047e-06 -334.7905 0 602800 -334.7905 -334.7905 -5.5051848e-08 5.5484231e-07 -4.3137489e-06 3.593751e-06 -334.7905 0 602900 -334.7905 -334.7905 3.0341347e-10 1.3099392e-08 -8.7326033e-10 -1.1315891e-08 -334.7905 0 602924 -334.7905 -334.7905 2.8374779e-09 2.0890407e-09 2.7060212e-09 3.7173718e-09 -334.7905 0 Loop time of 25.1964 on 1 procs for 832 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 = -334.788230043 -334.790502216 -334.790502216 Force two-norm initial, final = 0.692205 6.97397e-12 Force max component initial, final = 0.628674 4.43935e-12 Final line search alpha, max atom move = 1 4.43935e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.67 | 22.67 | 22.67 | 0.0 | 89.97 Neigh | 0.91826 | 0.91826 | 0.91826 | 0.0 | 3.64 Comm | 0.41087 | 0.41087 | 0.41087 | 0.0 | 1.63 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0018494 | 0.0018494 | 0.0018494 | 0.0 | 0.01 Other | | 1.195 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46114 ave 46114 max 46114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46114 Ave neighs/atom = 397.534 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 : 602924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602924 -334.85077 -334.85077 -63.2527 -39.676637 204.31334 -354.39481 -334.85077 0 603000 -334.85186 -334.85186 -13.834562 -34.117423 -9.8258026 2.4395405 -334.85186 0 603100 -334.8519 -334.8519 1.4033633 -0.76604185 1.5756266 3.400505 -334.8519 0 603200 -334.8519 -334.8519 0.81297357 0.29367173 1.3698729 0.77537613 -334.8519 0 603300 -334.8519 -334.8519 -0.37591857 -0.4317836 -0.6287999 -0.067172215 -334.8519 0 603400 -334.85191 -334.85191 -0.0015901136 0.040755012 -0.003261273 -0.04226408 -334.85191 0 603500 -334.85191 -334.85191 0.0002689733 0.0015277399 0.00056540518 -0.0012862251 -334.85191 0 603600 -334.85191 -334.85191 1.2396923e-05 3.0094223e-05 1.9708532e-05 -1.2611986e-05 -334.85191 0 603700 -334.85191 -334.85191 7.0818137e-07 3.197633e-07 9.8926208e-07 8.1551875e-07 -334.85191 0 603764 -334.85191 -334.85191 1.4847548e-08 1.5945697e-08 1.3822742e-08 1.4774203e-08 -334.85191 0 Loop time of 25.7444 on 1 procs for 840 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 = -334.850771309 -334.85190512 -334.85190512 Force two-norm initial, final = 0.508395 3.26156e-11 Force max component initial, final = 0.423075 1.90344e-11 Final line search alpha, max atom move = 1 1.90344e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.211 | 23.211 | 23.211 | 0.0 | 90.16 Neigh | 0.69819 | 0.69819 | 0.69819 | 0.0 | 2.71 Comm | 0.42383 | 0.42383 | 0.42383 | 0.0 | 1.65 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.022719 | 0.022719 | 0.022719 | 0.0 | 0.09 Other | | 1.389 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46122 ave 46122 max 46122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46122 Ave neighs/atom = 397.603 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603764 -334.88384 -334.88384 -29.752024 -146.64798 232.92752 -175.53561 -334.88384 0 603800 -334.88415 -334.88415 -0.95126381 -3.1646889 8.2864901 -7.9755926 -334.88415 0 603900 -334.88419 -334.88419 0.40669903 1.8760166 0.80086634 -1.4567858 -334.88419 0 604000 -334.88419 -334.88419 -1.5475167 -1.1322008 -1.8359063 -1.6744428 -334.88419 0 604100 -334.88419 -334.88419 -0.50172905 -0.11542148 -0.8297998 -0.55996587 -334.88419 0 604200 -334.88419 -334.88419 -0.033852922 0.0016496622 -0.067010877 -0.036197551 -334.88419 0 604300 -334.88419 -334.88419 -0.04264703 0.0036139493 -0.090815602 -0.040739437 -334.88419 0 604386 -334.88419 -334.88419 -0.0004979421 0.00095153643 -0.0021345247 -0.000310838 -334.88419 0 Loop time of 18.6829 on 1 procs for 622 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 = -334.883835752 -334.884191572 -334.884191572 Force two-norm initial, final = 0.396152 3.27071e-06 Force max component initial, final = 0.27804 2.54725e-06 Final line search alpha, max atom move = 1 2.54725e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.865 | 16.865 | 16.865 | 0.0 | 90.27 Neigh | 0.59045 | 0.59045 | 0.59045 | 0.0 | 3.16 Comm | 0.33377 | 0.33377 | 0.33377 | 0.0 | 1.79 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.01 Other | | 0.8919 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604386 -334.88766 -334.88766 -1.523562 -251.84279 250.59545 -3.3233452 -334.88766 0 604400 -334.88775 -334.88775 -7.1615123 -15.964215 -7.0960154 1.5756935 -334.88775 0 604500 -334.88775 -334.88775 -1.4088847 -1.9038363 -1.0043828 -1.3184349 -334.88775 0 604600 -334.88775 -334.88775 -0.016912616 -0.016838053 -0.042765755 0.0088659605 -334.88775 0 604668 -334.88775 -334.88775 -0.040051991 -0.055223881 -0.0068923868 -0.058039704 -334.88775 0 Loop time of 8.16658 on 1 procs for 282 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 = -334.887657993 -334.887749091 -334.887749091 Force two-norm initial, final = 0.424457 9.83693e-05 Force max component initial, final = 0.300603 6.92769e-05 Final line search alpha, max atom move = 1 6.92769e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6121 | 7.6121 | 7.6121 | 0.0 | 93.21 Neigh | 0.032485 | 0.032485 | 0.032485 | 0.0 | 0.40 Comm | 0.10542 | 0.10542 | 0.10542 | 0.0 | 1.29 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.021034 | 0.021034 | 0.021034 | 0.0 | 0.26 Other | | 0.3955 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46076 ave 46076 max 46076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46076 Ave neighs/atom = 397.207 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 : 604668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604668 -334.86594 -334.86594 20.894459 -322.97336 251.82237 133.83436 -334.86594 0 604700 -334.86619 -334.86619 -0.75073928 7.2621224 -3.0004159 -6.5139243 -334.86619 0 604800 -334.8662 -334.8662 -1.3894852 1.1610903 -2.8188332 -2.5107128 -334.8662 0 604900 -334.8662 -334.8662 -0.96010575 -1.8543084 -0.68724994 -0.33875892 -334.8662 0 605000 -334.8662 -334.8662 -0.77585865 -0.32393315 -0.17991449 -1.8237283 -334.8662 0 605100 -334.8662 -334.8662 -0.21769549 -0.26072491 -0.70239266 0.31003111 -334.8662 0 605200 -334.8662 -334.8662 -0.19555186 0.10776049 -1.0637887 0.36937268 -334.8662 0 605300 -334.8662 -334.8662 -0.042478753 0.32784826 -0.33537351 -0.11991101 -334.8662 0 605400 -334.8662 -334.8662 -0.095801064 -0.081908935 -0.044454938 -0.16103932 -334.8662 0 605500 -334.8662 -334.8662 0.00017909168 -0.0036190142 0.004103119 5.3170222e-05 -334.8662 0 605600 -334.8662 -334.8662 6.1995375e-05 7.7586224e-05 5.3052589e-06 0.00010309464 -334.8662 0 605700 -334.8662 -334.8662 2.4657217e-07 9.5671409e-07 -4.4703113e-07 2.3003356e-07 -334.8662 0 605800 -334.8662 -334.8662 1.9908371e-07 2.7657974e-07 1.454669e-07 1.7520448e-07 -334.8662 0 605897 -334.8662 -334.8662 -7.7506558e-09 -3.5697961e-09 -1.6751932e-08 -2.9302399e-09 -334.8662 0 Loop time of 34.6795 on 1 procs for 1229 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.865942767 -334.866202224 -334.866202224 Force two-norm initial, final = 0.51679 2.62619e-11 Force max component initial, final = 0.385505 1.99907e-11 Final line search alpha, max atom move = 1 1.99907e-11 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.741 | 31.741 | 31.741 | 0.0 | 91.53 Neigh | 0.23051 | 0.23051 | 0.23051 | 0.0 | 0.66 Comm | 0.56417 | 0.56417 | 0.56417 | 0.0 | 1.63 Output | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.00 Modify | 0.043499 | 0.043499 | 0.043499 | 0.0 | 0.13 Other | | 2.1 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46046 ave 46046 max 46046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46046 Ave neighs/atom = 396.948 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 : 605897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605897 -334.82475 -334.82475 48.724371 -366.16926 254.03494 258.30744 -334.82475 0 605900 -334.82493 -334.82493 -45.587054 -68.3588 -149.93185 81.529493 -334.82493 0 606000 -334.82539 -334.82539 2.3812246 3.6278027 3.20204 0.31383108 -334.82539 0 606100 -334.82539 -334.82539 2.4532026 4.5414845 0.89783418 1.9202891 -334.82539 0 606200 -334.82539 -334.82539 -0.10996458 -0.35774765 -0.56062914 0.58848304 -334.82539 0 606300 -334.82539 -334.82539 -0.015896732 0.0038743725 -0.0068487503 -0.044715818 -334.82539 0 606400 -334.82539 -334.82539 -0.004621864 -0.0056345835 0.0002630477 -0.0084940562 -334.82539 0 606500 -334.82539 -334.82539 -0.00017205506 -0.0003146144 -0.00018828471 -1.3266059e-05 -334.82539 0 606551 -334.82539 -334.82539 5.2028319e-05 0.00010858958 2.586843e-05 2.1626949e-05 -334.82539 0 Loop time of 18.7849 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 = -334.82475174 -334.825393378 -334.825393378 Force two-norm initial, final = 0.621842 1.7389e-07 Force max component initial, final = 0.437077 1.29673e-07 Final line search alpha, max atom move = 1 1.29673e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.198 | 17.198 | 17.198 | 0.0 | 91.55 Neigh | 0.42006 | 0.42006 | 0.42006 | 0.0 | 2.24 Comm | 0.2108 | 0.2108 | 0.2108 | 0.0 | 1.12 Output | 0.0166 | 0.0166 | 0.0166 | 0.0 | 0.09 Modify | 0.021828 | 0.021828 | 0.021828 | 0.0 | 0.12 Other | | 0.9179 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46011 ave 46011 max 46011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46011 Ave neighs/atom = 396.647 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 : 606551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606551 -334.7712 -334.7712 63.336145 -389.38594 241.64784 337.74653 -334.7712 0 606600 -334.77214 -334.77214 14.413879 19.137286 17.344587 6.7597628 -334.77214 0 606700 -334.77218 -334.77218 2.6292466 3.4580041 -1.7238304 6.1535661 -334.77218 0 606800 -334.77218 -334.77218 1.3212962 1.1776712 0.29162886 2.4945885 -334.77218 0 606900 -334.77219 -334.77219 0.076322675 -0.25734571 -0.57890862 1.0652224 -334.77219 0 607000 -334.77219 -334.77219 0.003589767 0.014334297 0.0028020206 -0.0063670166 -334.77219 0 607100 -334.77219 -334.77219 0.00038213654 0.0080554306 -0.0096322098 0.0027231888 -334.77219 0 607200 -334.77219 -334.77219 5.3723161e-05 4.7537985e-05 5.4499503e-05 5.9131994e-05 -334.77219 0 607300 -334.77219 -334.77219 -1.6667113e-06 7.6314571e-06 1.2091196e-05 -2.4722787e-05 -334.77219 0 607363 -334.77219 -334.77219 -7.9389999e-09 -1.4946239e-08 3.0339853e-09 -1.1904746e-08 -334.77219 0 Loop time of 23.953 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.771198984 -334.772185451 -334.772185451 Force two-norm initial, final = 0.690123 3.11092e-11 Force max component initial, final = 0.46482 1.78499e-11 Final line search alpha, max atom move = 1 1.78499e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.625 | 21.625 | 21.625 | 0.0 | 90.28 Neigh | 0.84727 | 0.84727 | 0.84727 | 0.0 | 3.54 Comm | 0.38954 | 0.38954 | 0.38954 | 0.0 | 1.63 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0017686 | 0.0017686 | 0.0017686 | 0.0 | 0.01 Other | | 1.089 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45830 ave 45830 max 45830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45830 Ave neighs/atom = 395.086 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607363 -334.71252 -334.71252 81.114122 -362.06177 228.42314 376.981 -334.71252 0 607400 -334.71359 -334.71359 -35.682873 -11.740918 -50.649071 -44.658631 -334.71359 0 607500 -334.71367 -334.71367 2.6160652 3.9749081 3.2113731 0.66191445 -334.71367 0 607600 -334.71367 -334.71367 0.83096896 0.87046506 1.7062257 -0.083783845 -334.71367 0 607700 -334.71367 -334.71367 -0.044261423 0.78387717 -0.18196134 -0.7347001 -334.71367 0 607800 -334.71367 -334.71367 0.0008959646 0.045012649 0.0012978185 -0.043622574 -334.71367 0 607900 -334.71367 -334.71367 -0.016727708 0.005141719 -0.019787125 -0.035537717 -334.71367 0 608000 -334.71367 -334.71367 -6.8679108e-06 -5.4861319e-05 -7.8667971e-06 4.2124383e-05 -334.71367 0 608100 -334.71367 -334.71367 -2.2303249e-06 3.8853525e-06 1.8648733e-06 -1.24412e-05 -334.71367 0 608200 -334.71367 -334.71367 3.2272347e-09 -1.2307754e-08 2.0889254e-08 1.1002039e-09 -334.71367 0 608219 -334.71367 -334.71367 6.5159018e-10 4.3290236e-09 -4.2237334e-09 1.8494803e-09 -334.71367 0 Loop time of 24.7466 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 = -334.712524236 -334.713673274 -334.713673274 Force two-norm initial, final = 0.693771 9.49502e-12 Force max component initial, final = 0.450052 5.17044e-12 Final line search alpha, max atom move = 1 5.17044e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.345 | 22.345 | 22.345 | 0.0 | 90.30 Neigh | 0.77356 | 0.77356 | 0.77356 | 0.0 | 3.13 Comm | 0.49201 | 0.49201 | 0.49201 | 0.0 | 1.99 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.022224 | 0.022224 | 0.022224 | 0.0 | 0.09 Other | | 1.113 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45819 ave 45819 max 45819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45819 Ave neighs/atom = 394.991 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 : 608219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608219 -334.65522 -334.65522 78.480918 -332.21224 196.31494 371.34005 -334.65522 0 608300 -334.65628 -334.65628 1.672509 -2.8888455 12.133549 -4.2271762 -334.65628 0 608400 -334.6563 -334.6563 0.94867524 2.9329913 -0.56729313 0.48032755 -334.6563 0 608500 -334.6563 -334.6563 -0.23599373 -0.7782286 0.86927936 -0.79903196 -334.6563 0 608600 -334.6563 -334.6563 0.014895213 0.32508754 0.011078777 -0.29148068 -334.6563 0 608700 -334.6563 -334.6563 -0.035637109 -0.015036301 -0.080147066 -0.01172796 -334.6563 0 608800 -334.6563 -334.6563 0.00093997553 -0.033330768 -0.022671497 0.058822191 -334.6563 0 608900 -334.6563 -334.6563 -0.00038859328 -0.0069084062 0.0038926253 0.001850001 -334.6563 0 608975 -334.6563 -334.6563 -6.5446899e-08 -2.8067423e-07 3.8378455e-07 -2.9945102e-07 -334.6563 0 Loop time of 21.6539 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 = linesearch alpha is zero Energy initial, next-to-last, final = -334.655221184 -334.656298122 -334.656298122 Force two-norm initial, final = 0.652441 4.12817e-08 Force max component initial, final = 0.443369 8.99036e-09 Final line search alpha, max atom move = 0.5 4.49518e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.779 | 19.779 | 19.779 | 0.0 | 91.34 Neigh | 0.53792 | 0.53792 | 0.53792 | 0.0 | 2.48 Comm | 0.3628 | 0.3628 | 0.3628 | 0.0 | 1.68 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.018 | 0.018 | 0.018 | 0.0 | 0.08 Other | | 0.9563 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45811 ave 45811 max 45811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45811 Ave neighs/atom = 394.922 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608975 -334.60449 -334.60449 63.808081 -296.85951 159.67425 328.6095 -334.60449 0 609000 -334.60526 -334.60526 19.186321 36.398838 20.968419 0.19170564 -334.60526 0 609100 -334.60533 -334.60533 -0.15589676 0.28493711 -0.37294077 -0.37968662 -334.60533 0 609200 -334.60533 -334.60533 0.28315736 1.3222832 -0.062861405 -0.40994971 -334.60533 0 609300 -334.60533 -334.60533 -0.0021672122 -0.0013983575 0.0011560681 -0.006259347 -334.60533 0 609400 -334.60533 -334.60533 -1.9626216e-07 3.6691367e-06 2.9647309e-06 -7.2226542e-06 -334.60533 0 609500 -334.60533 -334.60533 -2.0998432e-08 7.4875659e-08 -2.1831947e-08 -1.1603901e-07 -334.60533 0 609537 -334.60533 -334.60533 -1.6391699e-08 8.9898634e-08 -2.9730952e-08 -1.0934278e-07 -334.60533 0 Loop time of 16.2226 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 = -334.604494966 -334.605326963 -334.605326963 Force two-norm initial, final = 0.573688 1.73298e-10 Force max component initial, final = 0.392394 1.30553e-10 Final line search alpha, max atom move = 1 1.30553e-10 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.62 | 14.62 | 14.62 | 0.0 | 90.12 Neigh | 0.53754 | 0.53754 | 0.53754 | 0.0 | 3.31 Comm | 0.34701 | 0.34701 | 0.34701 | 0.0 | 2.14 Output | 0.016625 | 0.016625 | 0.016625 | 0.0 | 0.10 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.01 Other | | 0.7003 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45778 ave 45778 max 45778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45778 Ave neighs/atom = 394.638 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609537 -334.56419 -334.56419 42.363008 -237.45091 116.53794 248.00199 -334.56419 0 609600 -334.5647 -334.5647 3.1339043 13.846496 -7.10674 2.6619571 -334.5647 0 609700 -334.5647 -334.5647 -0.68721129 -0.76825189 0.22891357 -1.5222955 -334.5647 0 609800 -334.5647 -334.5647 -0.44483877 0.099001294 -0.45931591 -0.97420171 -334.5647 0 609900 -334.56471 -334.56471 0.76183702 1.257209 0.25744029 0.77086177 -334.56471 0 609975 -334.56471 -334.56471 -0.0033003123 -0.016047576 -0.080245703 0.086392342 -334.56471 0 Loop time of 12.6072 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.564193226 -334.564705099 -334.564705099 Force two-norm initial, final = 0.4423 0.000155624 Force max component initial, final = 0.296168 0.000103162 Final line search alpha, max atom move = 1 0.000103162 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.359 | 11.359 | 11.359 | 0.0 | 90.10 Neigh | 0.26334 | 0.26334 | 0.26334 | 0.0 | 2.09 Comm | 0.34022 | 0.34022 | 0.34022 | 0.0 | 2.70 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.01 Other | | 0.6435 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45582 ave 45582 max 45582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45582 Ave neighs/atom = 392.948 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 : 609975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609975 -334.53723 -334.53723 16.691894 -169.12051 76.765926 142.43027 -334.53723 0 610000 -334.53743 -334.53743 5.6603371 -5.788124 4.3581864 18.410949 -334.53743 0 610100 -334.53744 -334.53744 0.83984642 1.0278074 -1.1087411 2.600473 -334.53744 0 610200 -334.53744 -334.53744 0.35304385 0.055834004 1.0243311 -0.021033525 -334.53744 0 610300 -334.53745 -334.53745 -0.015885721 -0.81123921 0.36379566 0.39978639 -334.53745 0 610400 -334.53745 -334.53745 -0.052628781 -0.044551166 -0.072504649 -0.040830527 -334.53745 0 610500 -334.53745 -334.53745 -0.0053176101 -0.0039913986 0.0060234913 -0.017984923 -334.53745 0 610600 -334.53745 -334.53745 -0.057983595 -0.10968471 -0.021572221 -0.042693849 -334.53745 0 610700 -334.53745 -334.53745 -4.6150029e-05 -0.00041996492 -0.0017317225 0.0020132373 -334.53745 0 610750 -334.53745 -334.53745 -0.00011920742 -0.00014366805 -0.00029090409 7.6949872e-05 -334.53745 0 Loop time of 21.8783 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 = -334.53723296 -334.537445329 -334.537445329 Force two-norm initial, final = 0.28589 4.14425e-07 Force max component initial, final = 0.20198 3.4741e-07 Final line search alpha, max atom move = 1 3.4741e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.12 | 20.12 | 20.12 | 0.0 | 91.97 Neigh | 0.17008 | 0.17008 | 0.17008 | 0.0 | 0.78 Comm | 0.37604 | 0.37604 | 0.37604 | 0.0 | 1.72 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.038338 | 0.038338 | 0.038338 | 0.0 | 0.18 Other | | 1.173 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45582 ave 45582 max 45582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45582 Ave neighs/atom = 392.948 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610750 -334.52542 -334.52542 14.17375 -72.54164 28.096837 86.966053 -334.52542 0 610800 -334.52546 -334.52546 0.34597833 -0.40202285 -1.0447668 2.4847246 -334.52546 0 610900 -334.52547 -334.52547 0.17849195 -0.71255012 0.5992171 0.64880887 -334.52547 0 611000 -334.52547 -334.52547 0.088539099 0.57812542 -0.03229882 -0.28020931 -334.52547 0 611100 -334.52547 -334.52547 -0.5927805 -0.1569413 -0.99137512 -0.63002509 -334.52547 0 611200 -334.52547 -334.52547 -0.0028138699 -0.013971547 0.0001941074 0.0053358295 -334.52547 0 611221 -334.52547 -334.52547 0.0058789347 0.0088261248 0.0055938103 0.003216869 -334.52547 0 Loop time of 13.2955 on 1 procs for 471 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.525415468 -334.525465973 -334.525465973 Force two-norm initial, final = 0.142112 1.9776e-05 Force max component initial, final = 0.103866 1.05422e-05 Final line search alpha, max atom move = 1 1.05422e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.46 | 12.46 | 12.46 | 0.0 | 93.72 Neigh | 0.060267 | 0.060267 | 0.060267 | 0.0 | 0.45 Comm | 0.1929 | 0.1929 | 0.1929 | 0.0 | 1.45 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.01 Other | | 0.5808 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45606 ave 45606 max 45606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45606 Ave neighs/atom = 393.155 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 : 611221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611221 -334.52942 -334.52942 -13.068108 13.37366 -10.479766 -42.098218 -334.52942 0 611300 -334.52943 -334.52943 -0.43226497 -2.2928857 2.5949975 -1.5989067 -334.52943 0 611400 -334.52943 -334.52943 -0.63732445 0.22978953 -1.860447 -0.28131584 -334.52943 0 611500 -334.52943 -334.52943 -0.059709469 -0.24469901 0.14544241 -0.079871803 -334.52943 0 611600 -334.52943 -334.52943 -0.012393189 -0.089546806 0.048364767 0.0040024707 -334.52943 0 611700 -334.52943 -334.52943 0.0062573833 0.018615605 -0.00092541481 0.0010819597 -334.52943 0 611800 -334.52943 -334.52943 -0.00027952436 -0.00066054695 5.4663275e-05 -0.00023268941 -334.52943 0 611900 -334.52943 -334.52943 1.1599427e-05 7.4768946e-05 3.572204e-06 -4.3542869e-05 -334.52943 0 611932 -334.52943 -334.52943 6.275462e-06 6.3552363e-06 6.6011913e-06 5.8699583e-06 -334.52943 0 Loop time of 20.0081 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.529421713 -334.529434216 -334.529434216 Force two-norm initial, final = 0.0558944 5.58956e-08 Force max component initial, final = 0.0502804 1.31346e-08 Final line search alpha, max atom move = 1 1.31346e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.434 | 18.434 | 18.434 | 0.0 | 92.13 Neigh | 0.096024 | 0.096024 | 0.096024 | 0.0 | 0.48 Comm | 0.36209 | 0.36209 | 0.36209 | 0.0 | 1.81 Output | 0.016686 | 0.016686 | 0.016686 | 0.0 | 0.08 Modify | 0.017912 | 0.017912 | 0.017912 | 0.0 | 0.09 Other | | 1.082 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45618 ave 45618 max 45618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45618 Ave neighs/atom = 393.259 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 : 611932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611932 -334.54899 -334.54899 -27.836175 102.11871 -62.037797 -123.58943 -334.54899 0 612000 -334.54911 -334.54911 -1.5157682 -2.2936847 1.2709312 -3.5245511 -334.54911 0 612100 -334.54911 -334.54911 -1.8997289 -3.6047324 -0.2860224 -1.8084321 -334.54911 0 612200 -334.54912 -334.54912 0.0073095691 -0.24324107 0.47616009 -0.21099031 -334.54912 0 612300 -334.54912 -334.54912 -0.0095058803 0.19217441 -0.14400163 -0.076690414 -334.54912 0 612400 -334.54912 -334.54912 -0.0087061986 0.0039117051 -0.0016813144 -0.028348987 -334.54912 0 612500 -334.54912 -334.54912 0.00026119016 -0.00065427285 -2.8244493e-05 0.0014660878 -334.54912 0 612600 -334.54912 -334.54912 -0.0002331558 -0.00030434339 0.00010221717 -0.00049734118 -334.54912 0 612700 -334.54912 -334.54912 -4.7150296e-08 6.2344644e-10 -1.3694555e-07 -5.128788e-09 -334.54912 0 612800 -334.54912 -334.54912 1.4516178e-08 1.4135265e-08 8.9033572e-09 2.0509913e-08 -334.54912 0 612822 -334.54912 -334.54912 -2.1309353e-09 -3.3949916e-09 -1.3349507e-10 -2.8643194e-09 -334.54912 0 Loop time of 25.464 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 = -334.548988797 -334.549115546 -334.549115546 Force two-norm initial, final = 0.210208 9.34885e-12 Force max component initial, final = 0.147607 4.05424e-12 Final line search alpha, max atom move = 1 4.05424e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.413 | 23.413 | 23.413 | 0.0 | 91.94 Neigh | 0.5427 | 0.5427 | 0.5427 | 0.0 | 2.13 Comm | 0.41635 | 0.41635 | 0.41635 | 0.0 | 1.64 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0019684 | 0.0019684 | 0.0019684 | 0.0 | 0.01 Other | | 1.09 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45658 ave 45658 max 45658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45658 Ave neighs/atom = 393.603 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 : 612822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612822 -334.58288 -334.58288 -40.77173 183.03327 -99.004246 -206.34422 -334.58288 0 612900 -334.58323 -334.58323 0.39488836 -5.5757537 -0.69377649 7.4541953 -334.58323 0 613000 -334.58324 -334.58324 0.51054887 -0.94112784 0.62283785 1.8499366 -334.58324 0 613100 -334.58324 -334.58324 1.0567582 1.4432885 1.6534964 0.073489596 -334.58324 0 613200 -334.58324 -334.58324 0.10950119 -1.0365334 0.50124993 0.86378701 -334.58324 0 613300 -334.58324 -334.58324 -0.042022029 -0.016179159 -0.084712119 -0.025174808 -334.58324 0 613400 -334.58324 -334.58324 -0.021739925 -0.023216548 -0.0017680688 -0.040235157 -334.58324 0 613429 -334.58324 -334.58324 -0.0064255427 0.017121053 -0.019645393 -0.016752289 -334.58324 0 Loop time of 17.464 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 = -334.582884465 -334.583242526 -334.583242526 Force two-norm initial, final = 0.358005 3.75834e-05 Force max component initial, final = 0.246433 2.34628e-05 Final line search alpha, max atom move = 1 2.34628e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.17 | 16.17 | 16.17 | 0.0 | 92.59 Neigh | 0.1831 | 0.1831 | 0.1831 | 0.0 | 1.05 Comm | 0.30218 | 0.30218 | 0.30218 | 0.0 | 1.73 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 0.01 Other | | 0.8075 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45659 ave 45659 max 45659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45659 Ave neighs/atom = 393.612 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 : 613429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613429 -334.62857 -334.62857 -56.688476 257.43113 -138.19965 -289.29691 -334.62857 0 613500 -334.62922 -334.62922 -0.7501915 -2.8980562 -2.9805725 3.6280542 -334.62922 0 613600 -334.62924 -334.62924 -1.9101649 -3.4733902 -0.55827241 -1.6988321 -334.62924 0 613700 -334.62924 -334.62924 0.25932471 0.40617935 0.16375142 0.20804335 -334.62924 0 613800 -334.62924 -334.62924 -0.035326137 -0.046112291 -0.040666568 -0.019199551 -334.62924 0 613900 -334.62924 -334.62924 -0.0017779348 -0.00026631555 -0.0025011683 -0.0025663205 -334.62924 0 614000 -334.62924 -334.62924 -5.1642523e-07 3.5111886e-06 -5.3861069e-06 3.2564268e-07 -334.62924 0 614100 -334.62924 -334.62924 7.5421705e-09 5.2210665e-09 3.3357473e-08 -1.5952028e-08 -334.62924 0 614200 -334.62924 -334.62924 1.4938049e-08 1.7349724e-08 1.7469279e-08 9.9951431e-09 -334.62924 0 614300 -334.62924 -334.62924 -1.2631752e-09 1.2700246e-10 -1.3473832e-09 -2.5691447e-09 -334.62924 0 614315 -334.62924 -334.62924 -3.8993339e-09 -4.45972e-09 -2.8538489e-09 -4.3844327e-09 -334.62924 0 Loop time of 25.1501 on 1 procs for 886 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 = -334.628572631 -334.629238873 -334.629238873 Force two-norm initial, final = 0.501381 8.34451e-12 Force max component initial, final = 0.34548 5.3242e-12 Final line search alpha, max atom move = 1 5.3242e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.097 | 23.097 | 23.097 | 0.0 | 91.83 Neigh | 0.32066 | 0.32066 | 0.32066 | 0.0 | 1.27 Comm | 0.40633 | 0.40633 | 0.40633 | 0.0 | 1.62 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.0019455 | 0.0019455 | 0.0019455 | 0.0 | 0.01 Other | | 1.324 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45915 ave 45915 max 45915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45915 Ave neighs/atom = 395.819 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 : 614315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614315 -334.68277 -334.68277 -59.759887 323.61716 -170.99954 -331.89728 -334.68277 0 614400 -334.68369 -334.68369 4.3175297 -0.91204889 22.985208 -9.1205706 -334.68369 0 614500 -334.6837 -334.6837 -0.52038711 -1.4226243 -0.52905588 0.39051882 -334.6837 0 614600 -334.6837 -334.6837 0.51968674 0.30846569 0.30579221 0.94480231 -334.6837 0 614700 -334.6837 -334.6837 0.13221018 0.24010973 0.08354746 0.07297335 -334.6837 0 614800 -334.6837 -334.6837 -0.00017323172 0.0012724566 -0.00040581222 -0.0013863395 -334.6837 0 614900 -334.6837 -334.6837 -5.7677879e-07 -9.8434947e-08 1.8761505e-06 -3.508052e-06 -334.6837 0 615000 -334.6837 -334.6837 -7.2523668e-07 -9.3198686e-07 -4.5997198e-07 -7.8375121e-07 -334.6837 0 615092 -334.6837 -334.6837 -1.0399072e-08 -3.1978287e-08 -6.5158475e-09 7.2969199e-09 -334.6837 0 Loop time of 22.2853 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 = -334.682770766 -334.683697895 -334.683697895 Force two-norm initial, final = 0.601902 5.8814e-11 Force max component initial, final = 0.39632 3.81711e-11 Final line search alpha, max atom move = 1 3.81711e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.919 | 19.919 | 19.919 | 0.0 | 89.38 Neigh | 0.65839 | 0.65839 | 0.65839 | 0.0 | 2.95 Comm | 0.4135 | 0.4135 | 0.4135 | 0.0 | 1.86 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.017996 | 0.017996 | 0.017996 | 0.0 | 0.08 Other | | 1.276 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45958 ave 45958 max 45958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45958 Ave neighs/atom = 396.19 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 : 615092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615092 -334.74095 -334.74095 -74.454607 345.78598 -206.70243 -362.44738 -334.74095 0 615100 -334.74169 -334.74169 -14.600492 -32.35271 -31.819356 20.37059 -334.74169 0 615200 -334.74204 -334.74204 -6.5957778 -10.570846 -17.796444 8.5799561 -334.74204 0 615300 -334.74205 -334.74205 1.2140902 2.5047055 0.66540355 0.47216145 -334.74205 0 615400 -334.74205 -334.74205 0.38991785 0.33439918 0.78010011 0.055254253 -334.74205 0 615500 -334.74205 -334.74205 -0.0052046941 -0.0033331111 -0.0060168251 -0.0062641461 -334.74205 0 615599 -334.74205 -334.74205 0.00045467574 -0.0012584844 0.0022591241 0.00036338757 -334.74205 0 Loop time of 14.7118 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.740947767 -334.742046507 -334.742046507 Force two-norm initial, final = 0.659542 3.20681e-06 Force max component initial, final = 0.43276 2.69763e-06 Final line search alpha, max atom move = 1 2.69763e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.222 | 13.222 | 13.222 | 0.0 | 89.87 Neigh | 0.50214 | 0.50214 | 0.50214 | 0.0 | 3.41 Comm | 0.30281 | 0.30281 | 0.30281 | 0.0 | 2.06 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.01 Other | | 0.6835 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45987 ave 45987 max 45987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45987 Ave neighs/atom = 396.44 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 : 615599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615599 -334.79745 -334.79745 -63.395453 377.19196 -227.48099 -339.89732 -334.79745 0 615600 -334.79761 -334.79761 63.073034 79.121914 -3.8570772 113.95427 -334.79761 0 615700 -334.79848 -334.79848 4.7535875 0.59485987 10.643858 3.0220447 -334.79848 0 615800 -334.79849 -334.79849 0.27627529 -0.63657447 1.1262409 0.33915944 -334.79849 0 615900 -334.79849 -334.79849 0.44087334 0.72628761 0.66730359 -0.070971182 -334.79849 0 616000 -334.79849 -334.79849 0.0048053491 -0.014314493 0.14948509 -0.12075455 -334.79849 0 616100 -334.79849 -334.79849 0.00049664946 0.024660513 -0.018614292 -0.0045562728 -334.79849 0 616200 -334.79849 -334.79849 -0.00031643306 -0.00084992386 0.00010327726 -0.0002026526 -334.79849 0 616300 -334.79849 -334.79849 7.4798661e-05 8.6599439e-05 9.0332852e-05 4.7463693e-05 -334.79849 0 616326 -334.79849 -334.79849 -9.1332806e-07 -2.5670589e-06 3.8128731e-06 -3.9857985e-06 -334.79849 0 Loop time of 20.8405 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 = -334.797445949 -334.79848682 -334.79848682 Force two-norm initial, final = 0.675514 7.45154e-09 Force max component initial, final = 0.450316 4.7591e-09 Final line search alpha, max atom move = 1 4.7591e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.101 | 19.101 | 19.101 | 0.0 | 91.65 Neigh | 0.46036 | 0.46036 | 0.46036 | 0.0 | 2.21 Comm | 0.40445 | 0.40445 | 0.40445 | 0.0 | 1.94 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.0015483 | 0.0015483 | 0.0015483 | 0.0 | 0.01 Other | | 0.8728 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45995 ave 45995 max 45995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45995 Ave neighs/atom = 396.509 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 : 616326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616326 -334.8453 -334.8453 -55.876411 372.0683 -247.15661 -292.54092 -334.8453 0 616400 -334.84609 -334.84609 -1.6481214 3.2056751 -15.710643 7.5606038 -334.84609 0 616500 -334.84611 -334.84611 -0.29951083 1.2915179 0.054515982 -2.2445664 -334.84611 0 616600 -334.84611 -334.84611 0.02200451 -0.7455265 -0.29451358 1.1060536 -334.84611 0 616700 -334.84611 -334.84611 -0.019911598 -0.020620071 -0.018262875 -0.020851848 -334.84611 0 616800 -334.84611 -334.84611 -0.0012833384 -0.0021065474 -0.0024884909 0.00074502305 -334.84611 0 616881 -334.84611 -334.84611 4.576683e-07 1.4085978e-06 3.8311445e-06 -3.8667374e-06 -334.84611 0 Loop time of 16.1664 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 = -334.845304453 -334.846106694 -334.846106694 Force two-norm initial, final = 0.645885 8.3294e-09 Force max component initial, final = 0.444157 4.61644e-09 Final line search alpha, max atom move = 1 4.61644e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.645 | 14.645 | 14.645 | 0.0 | 90.59 Neigh | 0.67343 | 0.67343 | 0.67343 | 0.0 | 4.17 Comm | 0.31942 | 0.31942 | 0.31942 | 0.0 | 1.98 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.021587 | 0.021587 | 0.021587 | 0.0 | 0.13 Other | | 0.5064 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46203 ave 46203 max 46203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46203 Ave neighs/atom = 398.302 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 : 616881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616881 -334.87714 -334.87714 -37.610836 344.93071 -258.56929 -199.19392 -334.87714 0 616900 -334.87752 -334.87752 16.94793 42.2471 -4.2330197 12.829711 -334.87752 0 617000 -334.87757 -334.87757 0.58547223 1.0583052 0.16449786 0.53361361 -334.87757 0 617100 -334.87757 -334.87757 -0.8136902 -2.2864302 -1.6923922 1.5377519 -334.87757 0 617200 -334.87757 -334.87757 0.49451322 0.22765315 0.11319419 1.1426923 -334.87757 0 617300 -334.87757 -334.87757 -0.055214099 -0.0076334024 -0.04400992 -0.11399897 -334.87757 0 617400 -334.87757 -334.87757 -0.00015992638 -0.0001529826 -0.0021130698 0.0017862732 -334.87757 0 617500 -334.87757 -334.87757 -1.2413161e-05 8.425591e-05 -0.00021011552 8.8620126e-05 -334.87757 0 617600 -334.87757 -334.87757 -2.3731252e-06 -6.0325632e-07 -3.9974204e-06 -2.5186988e-06 -334.87757 0 617637 -334.87757 -334.87757 8.3156554e-07 6.9888875e-07 6.4299409e-07 1.1528138e-06 -334.87757 0 Loop time of 21.768 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 = -334.877138888 -334.877573913 -334.877573913 Force two-norm initial, final = 0.571237 1.85098e-09 Force max component initial, final = 0.411729 1.37617e-09 Final line search alpha, max atom move = 1 1.37617e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.843 | 19.843 | 19.843 | 0.0 | 91.16 Neigh | 0.36731 | 0.36731 | 0.36731 | 0.0 | 1.69 Comm | 0.52981 | 0.52981 | 0.52981 | 0.0 | 2.43 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.0016456 | 0.0016456 | 0.0016456 | 0.0 | 0.01 Other | | 1.026 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46227 ave 46227 max 46227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46227 Ave neighs/atom = 398.509 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 : 617637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617637 -334.88633 -334.88633 -13.577875 286.65056 -261.24576 -66.138428 -334.88633 0 617700 -334.88647 -334.88647 1.5105392 -4.2339803 4.1779836 4.5876142 -334.88647 0 617800 -334.88647 -334.88647 0.037454399 0.45543347 0.31538872 -0.65845899 -334.88647 0 617900 -334.88647 -334.88647 0.52956109 0.077612763 0.98051716 0.53055333 -334.88647 0 618000 -334.88647 -334.88647 0.1826261 0.051127131 0.45087003 0.045881148 -334.88647 0 618100 -334.88647 -334.88647 -0.055723991 -0.045430574 0.0043062299 -0.12604763 -334.88647 0 618200 -334.88647 -334.88647 -0.0021065487 -0.0011345835 -0.0020696966 -0.0031153661 -334.88647 0 618300 -334.88647 -334.88647 1.3313958e-05 -4.0764028e-05 4.1466632e-05 3.9239269e-05 -334.88647 0 618325 -334.88647 -334.88647 -2.8477918e-06 -7.0030279e-06 3.8043028e-06 -5.3446502e-06 -334.88647 0 Loop time of 19.6153 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 = -334.886331534 -334.886473911 -334.886473911 Force two-norm initial, final = 0.470315 1.4652e-08 Force max component initial, final = 0.342144 8.35603e-09 Final line search alpha, max atom move = 1 8.35603e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.982 | 17.982 | 17.982 | 0.0 | 91.67 Neigh | 0.26324 | 0.26324 | 0.26324 | 0.0 | 1.34 Comm | 0.31827 | 0.31827 | 0.31827 | 0.0 | 1.62 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 0.01 Other | | 1.05 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46231 ave 46231 max 46231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46231 Ave neighs/atom = 398.543 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618325 -334.86806 -334.86806 14.129543 194.35747 -253.10337 101.13454 -334.86806 0 618400 -334.86823 -334.86823 -0.94234984 -4.3084254 4.248054 -2.7666782 -334.86823 0 618500 -334.86823 -334.86823 0.17814352 -0.18309226 0.07852745 0.63899538 -334.86823 0 618600 -334.86823 -334.86823 0.19962109 0.074280671 0.18002619 0.34455642 -334.86823 0 618700 -334.86823 -334.86823 -0.008898502 -0.00027945808 -0.0091550168 -0.017261031 -334.86823 0 618800 -334.86823 -334.86823 -0.00084871212 -0.0068046055 -0.0031683473 0.0074268164 -334.86823 0 618900 -334.86823 -334.86823 -4.3651151e-05 -7.4605767e-05 -5.2391495e-05 -3.95619e-06 -334.86823 0 619000 -334.86823 -334.86823 -5.9409763e-06 -5.3139517e-06 -7.3426309e-06 -5.1663463e-06 -334.86823 0 619065 -334.86823 -334.86823 1.1312186e-08 1.9342528e-07 2.7496471e-07 -4.3445344e-07 -334.86823 0 Loop time of 20.8898 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.868062831 -334.868227432 -334.868227432 Force two-norm initial, final = 0.401907 6.92742e-10 Force max component initial, final = 0.302094 5.18523e-10 Final line search alpha, max atom move = 1 5.18523e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.569 | 19.569 | 19.569 | 0.0 | 93.68 Neigh | 0.094702 | 0.094702 | 0.094702 | 0.0 | 0.45 Comm | 0.2592 | 0.2592 | 0.2592 | 0.0 | 1.24 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.038222 | 0.038222 | 0.038222 | 0.0 | 0.18 Other | | 0.9284 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46221 ave 46221 max 46221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46221 Ave neighs/atom = 398.457 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 : 619065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619065 -334.82015 -334.82015 53.463616 103.3145 -231.36906 288.44541 -334.82015 0 619100 -334.82082 -334.82082 -17.243413 -39.712645 -3.8995648 -8.1180281 -334.82082 0 619200 -334.82088 -334.82088 -1.1625859 1.5626991 -2.3688603 -2.6815964 -334.82088 0 619300 -334.82088 -334.82088 0.48826248 -3.8080238 1.7552354 3.5175758 -334.82088 0 619400 -334.82088 -334.82088 0.60594405 0.31008799 0.63255945 0.8751847 -334.82088 0 619500 -334.82088 -334.82088 -0.00063888632 0.0046441614 0.0068467449 -0.013407565 -334.82088 0 619512 -334.82088 -334.82088 -0.00061216856 -9.4657607e-05 -0.016743515 0.015001667 -334.82088 0 Loop time of 12.9573 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 = -334.820154379 -334.820879088 -334.820879088 Force two-norm initial, final = 0.4708 2.7104e-05 Force max component initial, final = 0.344284 1.99902e-05 Final line search alpha, max atom move = 1 1.99902e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.969 | 11.969 | 11.969 | 0.0 | 92.37 Neigh | 0.33058 | 0.33058 | 0.33058 | 0.0 | 2.55 Comm | 0.18989 | 0.18989 | 0.18989 | 0.0 | 1.47 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.01 Other | | 0.4667 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46202 ave 46202 max 46202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46202 Ave neighs/atom = 398.293 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 : 619512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619512 -334.74386 -334.74386 82.18489 -13.176859 -197.64335 457.37488 -334.74386 0 619600 -334.74559 -334.74559 -27.35206 -66.034351 -7.0467849 -8.9750444 -334.74559 0 619700 -334.74562 -334.74562 -0.76084319 0.76562881 -1.0120547 -2.0361036 -334.74562 0 619800 -334.74562 -334.74562 0.91693534 1.9567654 1.4530536 -0.65901298 -334.74562 0 619900 -334.74562 -334.74562 0.059979468 0.080980656 0.050623979 0.048333768 -334.74562 0 619973 -334.74562 -334.74562 -0.040763934 -0.031679528 -0.098487434 0.0078751593 -334.74562 0 Loop time of 13.8066 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 = -334.743859595 -334.745620289 -334.745620289 Force two-norm initial, final = 0.619219 0.00012445 Force max component initial, final = 0.545957 0.000117592 Final line search alpha, max atom move = 1 0.000117592 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.036 | 12.036 | 12.036 | 0.0 | 87.18 Neigh | 0.80616 | 0.80616 | 0.80616 | 0.0 | 5.84 Comm | 0.30615 | 0.30615 | 0.30615 | 0.0 | 2.22 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.01 Other | | 0.6569 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46198 ave 46198 max 46198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46198 Ave neighs/atom = 398.259 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 : 619973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619973 -334.64381 -334.64381 121.78113 -106.1271 -160.30775 631.77826 -334.64381 0 620000 -334.6465 -334.6465 -10.069454 -16.258534 -43.297327 29.347501 -334.6465 0 620100 -334.64689 -334.64689 2.0964609 4.3120272 2.5955413 -0.61818588 -334.64689 0 620200 -334.6469 -334.6469 -0.71386498 -1.2147512 0.21293366 -1.1397774 -334.6469 0 620300 -334.6469 -334.6469 -0.21347787 -0.27177968 0.044825181 -0.4134791 -334.6469 0 620400 -334.6469 -334.6469 0.080789805 -0.016094401 0.099551535 0.15891228 -334.6469 0 620500 -334.6469 -334.6469 -0.004004951 0.018035779 0.028986752 -0.059037385 -334.6469 0 620572 -334.6469 -334.6469 0.030727612 0.0056112972 0.035772197 0.050799343 -334.6469 0 Loop time of 17.705 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 = -334.643810019 -334.646901875 -334.646901875 Force two-norm initial, final = 0.820518 7.57235e-05 Force max component initial, final = 0.754232 6.0633e-05 Final line search alpha, max atom move = 1 6.0633e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.729 | 15.729 | 15.729 | 0.0 | 88.84 Neigh | 0.97204 | 0.97204 | 0.97204 | 0.0 | 5.49 Comm | 0.34625 | 0.34625 | 0.34625 | 0.0 | 1.96 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.01 Other | | 0.6562 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46147 ave 46147 max 46147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46147 Ave neighs/atom = 397.819 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 : 620572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620572 -334.52703 -334.52703 152.14873 -184.68354 -122.83869 763.96842 -334.52703 0 620600 -334.5308 -334.5308 -1.1313467 49.243674 -15.540394 -37.097321 -334.5308 0 620700 -334.53124 -334.53124 3.8644783 4.8224837 1.4415351 5.3294162 -334.53124 0 620800 -334.53124 -334.53124 -3.4230646 -3.0801782 -3.987856 -3.2011597 -334.53124 0 620900 -334.53124 -334.53124 0.76256361 1.1145323 0.95665545 0.21650306 -334.53124 0 621000 -334.53124 -334.53124 -0.03645858 0.077058085 -0.1121023 -0.074331525 -334.53124 0 621100 -334.53124 -334.53124 -0.0005068002 0.00074427819 -0.00043167663 -0.0018330022 -334.53124 0 621200 -334.53124 -334.53124 -2.0150225e-06 -1.8545764e-06 -1.4834774e-06 -2.7070138e-06 -334.53124 0 621300 -334.53124 -334.53124 -1.0461205e-08 6.3535618e-09 3.2678204e-08 -7.0415382e-08 -334.53124 0 Loop time of 20.9125 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 = -334.527028438 -334.531244901 -334.531244901 Force two-norm initial, final = 0.98723 1.19444e-10 Force max component initial, final = 0.912228 8.40617e-11 Final line search alpha, max atom move = 1 8.40617e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.013 | 19.013 | 19.013 | 0.0 | 90.92 Neigh | 0.42617 | 0.42617 | 0.42617 | 0.0 | 2.04 Comm | 0.31487 | 0.31487 | 0.31487 | 0.0 | 1.51 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.0015678 | 0.0015678 | 0.0015678 | 0.0 | 0.01 Other | | 1.156 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46299 ave 46299 max 46299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46299 Ave neighs/atom = 399.129 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621300 -334.40116 -334.40116 164.25916 -254.35395 -95.694481 842.82591 -334.40116 0 621400 -334.4061 -334.4061 5.2861634 11.936842 -5.7515252 9.6731734 -334.4061 0 621500 -334.40612 -334.40612 0.12490908 0.060146097 0.30597905 0.0086021003 -334.40612 0 621600 -334.40612 -334.40612 0.75764913 1.4449458 0.42684804 0.40115359 -334.40612 0 621700 -334.40612 -334.40612 -0.013551349 -0.037055933 -0.015637634 0.01203952 -334.40612 0 621740 -334.40612 -334.40612 0.024806818 0.034573417 0.0035017706 0.036345268 -334.40612 0 Loop time of 12.8526 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.401161404 -334.406117321 -334.406117321 Force two-norm initial, final = 1.09759 6.49044e-05 Force max component initial, final = 1.00662 4.33985e-05 Final line search alpha, max atom move = 1 4.33985e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.605 | 11.605 | 11.605 | 0.0 | 90.29 Neigh | 0.41682 | 0.41682 | 0.41682 | 0.0 | 3.24 Comm | 0.23586 | 0.23586 | 0.23586 | 0.0 | 1.84 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.01 Other | | 0.5941 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46318 ave 46318 max 46318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46318 Ave neighs/atom = 399.293 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621740 -334.2736 -334.2736 175.52138 -289.03134 -66.368747 881.96423 -334.2736 0 621800 -334.27856 -334.27856 7.3543782 31.715683 -55.468887 45.816339 -334.27856 0 621900 -334.27876 -334.27876 3.0417652 5.2582967 2.870671 0.99632791 -334.27876 0 622000 -334.27877 -334.27877 0.21252136 -0.2401832 0.28974802 0.58799927 -334.27877 0 622100 -334.27877 -334.27877 -0.12117622 -0.15693214 0.59705756 -0.80365406 -334.27877 0 622200 -334.27877 -334.27877 0.024130796 -0.051616905 0.1381612 -0.014151912 -334.27877 0 622300 -334.27877 -334.27877 -0.00062990018 -0.00082016516 -0.00040014537 -0.00066938999 -334.27877 0 622400 -334.27877 -334.27877 -2.3615545e-05 -6.6470846e-05 -2.5898506e-05 2.1522718e-05 -334.27877 0 622500 -334.27877 -334.27877 -7.9860955e-09 -2.2582576e-08 -5.7933413e-09 4.4176303e-09 -334.27877 0 622534 -334.27877 -334.27877 -5.1196405e-10 -3.309722e-09 -3.2132161e-09 4.9870459e-09 -334.27877 0 Loop time of 23.1813 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 = -334.273598532 -334.27876568 -334.27876568 Force two-norm initial, final = 1.15163 1.90021e-11 Force max component initial, final = 1.05363 5.95649e-12 Final line search alpha, max atom move = 1 5.95649e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.997 | 20.997 | 20.997 | 0.0 | 90.58 Neigh | 0.71157 | 0.71157 | 0.71157 | 0.0 | 3.07 Comm | 0.36961 | 0.36961 | 0.36961 | 0.0 | 1.59 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.022099 | 0.022099 | 0.022099 | 0.0 | 0.10 Other | | 1.08 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46250 ave 46250 max 46250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46250 Ave neighs/atom = 398.707 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 : 622534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622534 -334.24625 -334.24625 39.618406 -1.8880491 -87.561353 208.30462 -334.24625 0 622600 -334.24656 -334.24656 -3.7162621 -5.005769 -1.3327917 -4.8102256 -334.24656 0 622700 -334.24656 -334.24656 -0.18031488 -0.15938509 -0.19900025 -0.1825593 -334.24656 0 622800 -334.24656 -334.24656 0.013407823 0.024833641 0.014175305 0.0012145237 -334.24656 0 622900 -334.24656 -334.24656 -0.00016085944 -0.00013851309 -0.0001802658 -0.00016379944 -334.24656 0 622903 -334.24656 -334.24656 -0.00020762496 9.6877191e-05 -0.0016387672 0.00091901513 -334.24656 0 Loop time of 10.6671 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 = -334.246249081 -334.246562379 -334.246562379 Force two-norm initial, final = 0.27996 2.91699e-06 Force max component initial, final = 0.24892 1.95854e-06 Final line search alpha, max atom move = 1 1.95854e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7469 | 9.7469 | 9.7469 | 0.0 | 91.37 Neigh | 0.29297 | 0.29297 | 0.29297 | 0.0 | 2.75 Comm | 0.2451 | 0.2451 | 0.2451 | 0.0 | 2.30 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.01 Other | | 0.381 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46226 ave 46226 max 46226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46226 Ave neighs/atom = 398.5 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 : 622903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622903 -334.11503 -334.11503 173.95014 -298.77455 -67.995911 888.62087 -334.11503 0 623000 -334.12009 -334.12009 8.1950627 22.20595 -2.5338998 4.9131376 -334.12009 0 623100 -334.12013 -334.12013 -0.34683292 -0.27789591 0.43905058 -1.2016534 -334.12013 0 623200 -334.12013 -334.12013 0.037423243 0.76103929 -0.2958437 -0.35292586 -334.12013 0 623300 -334.12013 -334.12013 -0.39641301 -0.7205331 -0.042121601 -0.42658432 -334.12013 0 623400 -334.12013 -334.12013 0.059017098 0.027899806 0.062024107 0.087127379 -334.12013 0 623430 -334.12013 -334.12013 0.045324878 0.051657661 0.028336163 0.055980811 -334.12013 0 Loop time of 15.7226 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 = -334.115028201 -334.120128269 -334.120128269 Force two-norm initial, final = 1.16303 9.95697e-05 Force max component initial, final = 1.06196 6.68877e-05 Final line search alpha, max atom move = 1 6.68877e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.919 | 13.919 | 13.919 | 0.0 | 88.53 Neigh | 0.73465 | 0.73465 | 0.73465 | 0.0 | 4.67 Comm | 0.31795 | 0.31795 | 0.31795 | 0.0 | 2.02 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.01 Other | | 0.7496 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46172 ave 46172 max 46172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46172 Ave neighs/atom = 398.034 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 : 623430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623430 -333.99966 -333.99966 162.71679 -299.58103 -40.024459 827.75587 -333.99966 0 623500 -334.00395 -334.00395 -12.059319 1.4669479 -29.988713 -7.6561922 -334.00395 0 623600 -334.004 -334.004 -0.40073575 -2.4072288 -4.9635392 6.1685607 -334.004 0 623700 -334.004 -334.004 -2.367986 -2.8515324 -0.73732858 -3.5150971 -334.004 0 623800 -334.004 -334.004 0.062312653 0.1496563 -0.36115982 0.39844148 -334.004 0 623900 -334.004 -334.004 -0.097754028 -0.070724736 -0.016658197 -0.20587915 -334.004 0 624000 -334.004 -334.004 -0.021585725 -0.041700812 -0.01982849 -0.0032278724 -334.004 0 624100 -334.004 -334.004 0.0021905021 0.0013055566 -0.0016166445 0.0068825942 -334.004 0 624200 -334.004 -334.004 8.3493995e-07 1.7617012e-05 -1.5344203e-05 2.320109e-07 -334.004 0 624245 -334.004 -334.004 -5.7111799e-08 1.4367327e-07 4.9995178e-08 -3.6500384e-07 -334.004 0 Loop time of 23.7535 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.999656592 -334.004004021 -334.004004021 Force two-norm initial, final = 1.08936 4.84182e-10 Force max component initial, final = 0.989506 4.36262e-10 Final line search alpha, max atom move = 1 4.36262e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.478 | 21.478 | 21.478 | 0.0 | 90.42 Neigh | 0.83967 | 0.83967 | 0.83967 | 0.0 | 3.53 Comm | 0.41961 | 0.41961 | 0.41961 | 0.0 | 1.77 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0019348 | 0.0019348 | 0.0019348 | 0.0 | 0.01 Other | | 1.013 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46138 ave 46138 max 46138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46138 Ave neighs/atom = 397.741 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 : 624245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624245 -333.89859 -333.89859 144.24526 -279.2026 -27.503303 739.44169 -333.89859 0 624300 -333.90181 -333.90181 -10.137315 44.041404 -31.080649 -43.372699 -333.90181 0 624400 -333.90193 -333.90193 3.6676474 6.2006205 3.0353283 1.7669932 -333.90193 0 624500 -333.90194 -333.90194 -0.33698075 -0.50280949 -1.043256 0.53512324 -333.90194 0 624600 -333.90194 -333.90194 1.6462056 1.8114672 0.61187329 2.5152762 -333.90194 0 624700 -333.90194 -333.90194 -0.080852039 -0.0071202016 -0.096440342 -0.13899558 -333.90194 0 624800 -333.90194 -333.90194 0.00041531812 -0.00043563311 0.00040635232 0.0012752352 -333.90194 0 624900 -333.90194 -333.90194 2.7463091e-05 -2.1601271e-05 0.00025608046 -0.00015208991 -333.90194 0 625000 -333.90194 -333.90194 4.6696452e-05 4.8524428e-05 4.6483469e-05 4.5081458e-05 -333.90194 0 625100 -333.90194 -333.90194 2.826385e-08 4.0991848e-08 1.674833e-08 2.7051372e-08 -333.90194 0 625108 -333.90194 -333.90194 1.1182476e-08 2.403622e-08 6.289949e-08 -5.3388283e-08 -333.90194 0 Loop time of 25.1016 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 = -333.898593027 -333.901938252 -333.901938252 Force two-norm initial, final = 0.976865 1.15373e-10 Force max component initial, final = 0.884187 7.5225e-11 Final line search alpha, max atom move = 1 7.5225e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.796 | 22.796 | 22.796 | 0.0 | 90.81 Neigh | 0.91861 | 0.91861 | 0.91861 | 0.0 | 3.66 Comm | 0.50371 | 0.50371 | 0.50371 | 0.0 | 2.01 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.0019333 | 0.0019333 | 0.0019333 | 0.0 | 0.01 Other | | 0.881 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46095 ave 46095 max 46095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46095 Ave neighs/atom = 397.371 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 : 625108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625108 -333.81419 -333.81419 120.55006 -237.91915 -20.895729 620.46507 -333.81419 0 625200 -333.81652 -333.81652 2.8774314 9.4440988 -0.9352481 0.12344338 -333.81652 0 625300 -333.81653 -333.81653 0.81101223 -0.11635757 -0.53834467 3.0877389 -333.81653 0 625400 -333.81654 -333.81654 0.29532419 0.59016933 0.91256853 -0.61676528 -333.81654 0 625500 -333.81654 -333.81654 -0.030046038 -0.30465215 0.063420111 0.15109392 -333.81654 0 625600 -333.81654 -333.81654 -0.0014807865 1.7782209e-05 0.004596988 -0.0090571298 -333.81654 0 625700 -333.81654 -333.81654 0.004929517 0.0066744064 0.0069416244 0.0011725203 -333.81654 0 625800 -333.81654 -333.81654 0.00045774132 0.00082441152 -0.0030650114 0.0036138238 -333.81654 0 625872 -333.81654 -333.81654 -6.1386378e-08 -1.1653098e-07 8.6876834e-08 -1.5450498e-07 -333.81654 0 Loop time of 21.9388 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 = linesearch alpha is zero Energy initial, next-to-last, final = -333.814193792 -333.81653549 -333.81653549 Force two-norm initial, final = 0.821079 2.75307e-08 Force max component initial, final = 0.742102 6.73177e-09 Final line search alpha, max atom move = 0.5 3.36588e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.831 | 19.831 | 19.831 | 0.0 | 90.39 Neigh | 0.54073 | 0.54073 | 0.54073 | 0.0 | 2.46 Comm | 0.47969 | 0.47969 | 0.47969 | 0.0 | 2.19 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.01 Other | | 1.085 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 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 : 625872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625872 -333.74823 -333.74823 92.588954 -194.91359 -8.2779415 480.9584 -333.74823 0 625900 -333.74952 -333.74952 27.778614 8.1376817 18.977272 56.220888 -333.74952 0 626000 -333.74965 -333.74965 -7.1010975 -1.1548764 -3.7037345 -16.444682 -333.74965 0 626100 -333.74966 -333.74966 -0.042240027 -0.04402066 0.042514794 -0.12521422 -333.74966 0 626200 -333.74966 -333.74966 -0.15112719 0.2209041 -0.19782716 -0.47645851 -333.74966 0 626300 -333.74966 -333.74966 -2.1569708e-05 -0.00010573601 -2.0812401e-05 6.1839285e-05 -333.74966 0 626323 -333.74966 -333.74966 2.6307112e-05 -0.0005822734 0.00029304417 0.00036815057 -333.74966 0 Loop time of 13.1014 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 = -333.748234156 -333.749656128 -333.749656128 Force two-norm initial, final = 0.641104 9.39436e-07 Force max component initial, final = 0.575367 6.96773e-07 Final line search alpha, max atom move = 1 6.96773e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.118 | 12.118 | 12.118 | 0.0 | 92.50 Neigh | 0.33934 | 0.33934 | 0.33934 | 0.0 | 2.59 Comm | 0.1558 | 0.1558 | 0.1558 | 0.0 | 1.19 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.01 Other | | 0.4865 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46084 ave 46084 max 46084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46084 Ave neighs/atom = 397.276 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 : 626323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626323 -333.70198 -333.70198 62.659013 -145.8085 -3.6657829 337.45132 -333.70198 0 626400 -333.70267 -333.70267 -0.89503101 -0.067586113 -1.2321706 -1.3853363 -333.70267 0 626500 -333.70268 -333.70268 0.32447334 0.52447144 0.15789767 0.29105091 -333.70268 0 626600 -333.70268 -333.70268 -0.28783672 -0.069888662 -0.52166822 -0.27195329 -333.70268 0 626700 -333.70268 -333.70268 -0.06881873 -0.14780227 -0.011947807 -0.046706117 -333.70268 0 626800 -333.70268 -333.70268 -0.0062855927 -0.01127194 -0.0016100432 -0.0059747951 -333.70268 0 626865 -333.70268 -333.70268 0.00013934721 0.0010279163 0.00046518081 -0.0010750555 -333.70268 0 Loop time of 15.49 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 = -333.701976859 -333.702679758 -333.702679758 Force two-norm initial, final = 0.453862 1.95397e-06 Force max component initial, final = 0.403757 1.28622e-06 Final line search alpha, max atom move = 1 1.28622e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.946 | 13.946 | 13.946 | 0.0 | 90.03 Neigh | 0.19257 | 0.19257 | 0.19257 | 0.0 | 1.24 Comm | 0.32041 | 0.32041 | 0.32041 | 0.0 | 2.07 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.021788 | 0.021788 | 0.021788 | 0.0 | 0.14 Other | | 1.009 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 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 : 626865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626865 -333.67632 -333.67632 38.209117 -79.44381 3.8530774 190.21808 -333.67632 0 626900 -333.67654 -333.67654 -3.7308858 -7.1791474 -3.5828079 -0.43070196 -333.67654 0 627000 -333.67655 -333.67655 -0.20646631 -0.20803298 -0.24998518 -0.16138079 -333.67655 0 627100 -333.67655 -333.67655 -0.012784579 -0.022611906 0.077738276 -0.093480108 -333.67655 0 627200 -333.67655 -333.67655 -0.070053965 -0.062138715 -0.041002534 -0.10702065 -333.67655 0 627244 -333.67655 -333.67655 -0.00063375251 0.0034307726 0.0013032215 -0.0066352517 -333.67655 0 Loop time of 10.8881 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 = -333.676324989 -333.676552224 -333.676552224 Force two-norm initial, final = 0.254682 1.29413e-05 Force max component initial, final = 0.22762 7.93971e-06 Final line search alpha, max atom move = 1 7.93971e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.291 | 10.291 | 10.291 | 0.0 | 94.51 Neigh | 0.1289 | 0.1289 | 0.1289 | 0.0 | 1.18 Comm | 0.17235 | 0.17235 | 0.17235 | 0.0 | 1.58 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.01 Other | | 0.2948 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7454 ave 7454 max 7454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46046 ave 46046 max 46046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46046 Ave neighs/atom = 396.948 Neighbor list builds = 21 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 : 627244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627244 -333.67168 -333.67168 4.7908186 -16.199757 1.593929 28.978284 -333.67168 0 627300 -333.6717 -333.6717 -2.4008092 -4.4588047 0.16227215 -2.9058952 -333.6717 0 627400 -333.6717 -333.6717 -0.64929977 -0.5747394 -0.52165332 -0.85150659 -333.6717 0 627500 -333.6717 -333.6717 -0.018552617 0.071606436 0.23081882 -0.35808311 -333.6717 0 627600 -333.6717 -333.6717 -0.10910651 0.90694186 -1.2365991 0.00233771 -333.6717 0 627700 -333.6717 -333.6717 0.017439409 -0.014624659 0.025871841 0.041071045 -333.6717 0 627765 -333.6717 -333.6717 0.029983189 0.0464043 0.067517965 -0.023972697 -333.6717 0 Loop time of 14.7452 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 = -333.671676988 -333.671697468 -333.671697468 Force two-norm initial, final = 0.0438303 0.00010315 Force max component initial, final = 0.0346785 8.07994e-05 Final line search alpha, max atom move = 1 8.07994e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.621 | 13.621 | 13.621 | 0.0 | 92.38 Neigh | 0.096312 | 0.096312 | 0.096312 | 0.0 | 0.65 Comm | 0.27449 | 0.27449 | 0.27449 | 0.0 | 1.86 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.0013719 | 0.0013719 | 0.0013719 | 0.0 | 0.01 Other | | 0.7514 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 627765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627765 -333.68803 -333.68803 -17.928689 50.579746 9.7883796 -114.15419 -333.68803 0 627800 -333.68811 -333.68811 6.7040242 16.803895 -12.004669 15.312846 -333.68811 0 627900 -333.68812 -333.68812 0.16477943 1.6899816 0.26707501 -1.4627183 -333.68812 0 628000 -333.68812 -333.68812 0.27672444 1.7873218 -0.66462409 -0.29252438 -333.68812 0 628100 -333.68812 -333.68812 -0.020064882 0.41713717 -0.24738896 -0.22994286 -333.68812 0 628200 -333.68812 -333.68812 0.0078110025 0.012617519 0.01876464 -0.0079491522 -333.68812 0 628300 -333.68812 -333.68812 -0.013589115 -0.013072731 -0.016597559 -0.011097055 -333.68812 0 628400 -333.68812 -333.68812 0.0029355606 0.005735489 0.0025882622 0.00048293053 -333.68812 0 628500 -333.68812 -333.68812 0.00059656665 0.00046566069 0.00018874878 0.0011352905 -333.68812 0 628516 -333.68812 -333.68812 2.086996e-05 0.00096993891 0.00072323335 -0.0016305624 -333.68812 0 Loop time of 21.2978 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 = -333.688030381 -333.688122787 -333.688122787 Force two-norm initial, final = 0.15525 2.76468e-06 Force max component initial, final = 0.13661 1.95137e-06 Final line search alpha, max atom move = 1 1.95137e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.422 | 19.422 | 19.422 | 0.0 | 91.19 Neigh | 0.46242 | 0.46242 | 0.46242 | 0.0 | 2.17 Comm | 0.25512 | 0.25512 | 0.25512 | 0.0 | 1.20 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.022098 | 0.022098 | 0.022098 | 0.0 | 0.10 Other | | 1.136 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7472 ave 7472 max 7472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46140 ave 46140 max 46140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46140 Ave neighs/atom = 397.759 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 : 628516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628516 -333.72521 -333.72521 -53.933613 97.795153 13.247417 -272.84341 -333.72521 0 628600 -333.72566 -333.72566 -1.401582 -1.9459264 -0.36583257 -1.892987 -333.72566 0 628700 -333.72566 -333.72566 -0.12098185 -0.49852498 -0.098569613 0.23414905 -333.72566 0 628800 -333.72566 -333.72566 -0.020578107 0.045910976 -0.10960815 0.0019628567 -333.72566 0 628900 -333.72566 -333.72566 -0.00069661412 -0.0014643237 -0.0014677289 0.0008422103 -333.72566 0 629000 -333.72566 -333.72566 -8.2939509e-05 -9.0007011e-05 -6.5670389e-05 -9.3141126e-05 -333.72566 0 629100 -333.72566 -333.72566 2.7635824e-06 2.5644466e-06 1.3067396e-06 4.419561e-06 -333.72566 0 629200 -333.72566 -333.72566 -1.4808332e-09 -1.613378e-08 1.5959515e-08 -4.2682349e-09 -333.72566 0 629300 -333.72566 -333.72566 -3.0821268e-10 1.8132959e-08 -7.8747551e-09 -1.1182842e-08 -333.72566 0 629328 -333.72566 -333.72566 2.7251565e-09 7.4533767e-09 -9.4885383e-10 1.6709465e-09 -333.72566 0 Loop time of 23.1807 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.725205211 -333.725664421 -333.725664421 Force two-norm initial, final = 0.358202 1.01177e-11 Force max component initial, final = 0.326505 8.9178e-12 Final line search alpha, max atom move = 1 8.9178e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.523 | 21.523 | 21.523 | 0.0 | 92.85 Neigh | 0.23977 | 0.23977 | 0.23977 | 0.0 | 1.03 Comm | 0.35455 | 0.35455 | 0.35455 | 0.0 | 1.53 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0018158 | 0.0018158 | 0.0018158 | 0.0 | 0.01 Other | | 1.061 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46149 ave 46149 max 46149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46149 Ave neighs/atom = 397.836 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 : 629328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629328 -333.7826 -333.7826 -71.373427 162.18464 19.435323 -395.74024 -333.7826 0 629400 -333.7836 -333.7836 8.0835867 2.0521904 5.4788761 16.719694 -333.7836 0 629500 -333.78363 -333.78363 2.2385023 1.1477061 1.8389952 3.7288055 -333.78363 0 629600 -333.78363 -333.78363 0.061340038 0.93602522 0.017316283 -0.76932139 -333.78363 0 629700 -333.78363 -333.78363 0.049431457 0.10033276 0.094259432 -0.046297823 -333.78363 0 629800 -333.78363 -333.78363 -0.0028138583 0.012432112 -0.02810438 0.0072306928 -333.78363 0 629900 -333.78363 -333.78363 6.3932207e-06 -0.00010237556 0.00052286016 -0.00040130494 -333.78363 0 630000 -333.78363 -333.78363 8.4378481e-06 -5.5476077e-05 -2.5654265e-05 0.00010644389 -333.78363 0 630003 -333.78363 -333.78363 2.574777e-05 0.00010589404 -9.556594e-05 6.6915212e-05 -333.78363 0 Loop time of 19.7578 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 = -333.782595304 -333.7836305 -333.7836305 Force two-norm initial, final = 0.529303 1.90106e-07 Force max component initial, final = 0.473524 1.26677e-07 Final line search alpha, max atom move = 1 1.26677e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.609 | 17.609 | 17.609 | 0.0 | 89.12 Neigh | 0.81387 | 0.81387 | 0.81387 | 0.0 | 4.12 Comm | 0.32897 | 0.32897 | 0.32897 | 0.0 | 1.67 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0015001 | 0.0015001 | 0.0015001 | 0.0 | 0.01 Other | | 1.004 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7470 ave 7470 max 7470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46134 ave 46134 max 46134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46134 Ave neighs/atom = 397.707 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 : 630003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630003 -333.85911 -333.85911 -102.33843 205.99323 16.504241 -529.51277 -333.85911 0 630100 -333.86093 -333.86093 0.36015188 11.337098 1.0323702 -11.289013 -333.86093 0 630200 -333.86094 -333.86094 -1.9434195 -0.32785701 -1.6687283 -3.8336732 -333.86094 0 630300 -333.86094 -333.86094 -0.055056078 -0.10449084 -0.080397716 0.019720321 -333.86094 0 630400 -333.86094 -333.86094 -0.0082026215 -0.0080771045 -0.0098445928 -0.0066861672 -333.86094 0 630423 -333.86094 -333.86094 0.003806673 0.0073364542 0.0032536383 0.00082992653 -333.86094 0 Loop time of 12.2722 on 1 procs for 420 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 = -333.859110273 -333.860940262 -333.860940262 Force two-norm initial, final = 0.70246 1.01481e-05 Force max component initial, final = 0.633502 8.77433e-06 Final line search alpha, max atom move = 1 8.77433e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.173 | 11.173 | 11.173 | 0.0 | 91.04 Neigh | 0.31615 | 0.31615 | 0.31615 | 0.0 | 2.58 Comm | 0.21452 | 0.21452 | 0.21452 | 0.0 | 1.75 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.01 Other | | 0.5676 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46121 ave 46121 max 46121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46121 Ave neighs/atom = 397.595 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 : 630423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630423 -333.95334 -333.95334 -124.27551 245.39599 26.805288 -645.02782 -333.95334 0 630500 -333.95599 -333.95599 -43.474413 -69.856175 -37.8548 -22.712264 -333.95599 0 630600 -333.95609 -333.95609 3.7523656 -2.8940608 6.5348019 7.6163556 -333.95609 0 630700 -333.95609 -333.95609 -1.0486971 -0.76954598 -1.2587274 -1.1178179 -333.95609 0 630800 -333.95609 -333.95609 0.42049557 0.38111899 0.70115881 0.17920889 -333.95609 0 630900 -333.95609 -333.95609 -0.00276045 0.0065345002 -0.0029531946 -0.011862656 -333.95609 0 631000 -333.95609 -333.95609 0.0024681858 -0.0028922392 -0.00046235244 0.010759149 -333.95609 0 631100 -333.95609 -333.95609 0.0014283779 0.0023543104 0.0050982059 -0.0031673825 -333.95609 0 631143 -333.95609 -333.95609 -0.0006958738 -0.00019964981 0.00037364514 -0.0022616167 -333.95609 0 Loop time of 21.1972 on 1 procs for 720 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 = -333.953342795 -333.956091674 -333.956091674 Force two-norm initial, final = 0.853492 2.76009e-06 Force max component initial, final = 0.771558 2.70557e-06 Final line search alpha, max atom move = 1 2.70557e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.971 | 18.971 | 18.971 | 0.0 | 89.50 Neigh | 0.91097 | 0.91097 | 0.91097 | 0.0 | 4.30 Comm | 0.38032 | 0.38032 | 0.38032 | 0.0 | 1.79 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.0015905 | 0.0015905 | 0.0015905 | 0.0 | 0.01 Other | | 0.9328 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 397.552 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 : 631143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631143 -334.06283 -334.06283 -140.51476 280.72401 42.162747 -744.43105 -334.06283 0 631200 -334.06638 -334.06638 0.32789956 -80.228884 34.27045 46.942134 -334.06638 0 631300 -334.06655 -334.06655 -0.11818463 -0.03014429 -0.22335909 -0.1010505 -334.06655 0 631400 -334.06655 -334.06655 -0.28224405 -1.4340631 -0.61520547 1.2025364 -334.06655 0 631500 -334.06655 -334.06655 -0.026587117 -0.099703197 0.097833404 -0.077891559 -334.06655 0 631600 -334.06655 -334.06655 -0.27484783 -0.23784239 -0.36701511 -0.21968598 -334.06655 0 631700 -334.06655 -334.06655 -0.023681426 -0.032136739 -0.0099819231 -0.028925616 -334.06655 0 631800 -334.06655 -334.06655 -0.009550808 -0.042201991 0.0063921151 0.007157452 -334.06655 0 631864 -334.06655 -334.06655 -0.0093610409 -0.0041738625 -0.0099781222 -0.013931138 -334.06655 0 Loop time of 21.0843 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.062830774 -334.066547362 -334.066547362 Force two-norm initial, final = 0.984185 2.12401e-05 Force max component initial, final = 0.890258 1.66627e-05 Final line search alpha, max atom move = 1 1.66627e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.905 | 18.905 | 18.905 | 0.0 | 89.67 Neigh | 1.0101 | 1.0101 | 1.0101 | 0.0 | 4.79 Comm | 0.34407 | 0.34407 | 0.34407 | 0.0 | 1.63 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.01 Other | | 0.8229 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7457 ave 7457 max 7457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46144 ave 46144 max 46144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46144 Ave neighs/atom = 397.793 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 : 631864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631864 -334.18461 -334.18461 -151.03759 299.23989 47.61495 -799.9676 -334.18461 0 631900 -334.18862 -334.18862 -85.379883 -142.36855 -55.153971 -58.617128 -334.18862 0 632000 -334.18909 -334.18909 0.27788012 -2.3446894 -6.1372108 9.3155406 -334.18909 0 632100 -334.18911 -334.18911 -0.96798221 3.9442382 -4.6674511 -2.1807338 -334.18911 0 632200 -334.18911 -334.18911 -1.6192121 -3.345453 -2.1777588 0.66557539 -334.18911 0 632300 -334.18911 -334.18911 0.011832166 0.081329548 -0.0042375587 -0.041595491 -334.18911 0 632400 -334.18911 -334.18911 -0.002789503 -0.00020774341 -0.00088069296 -0.0072800727 -334.18911 0 632500 -334.18911 -334.18911 -0.0019282714 -0.0031791685 -0.0036424912 0.0010368456 -334.18911 0 632600 -334.18911 -334.18911 -7.0864844e-08 4.2332682e-05 -5.0095061e-05 7.5497843e-06 -334.18911 0 632700 -334.18911 -334.18911 -3.1819068e-09 -1.1353399e-08 -2.7522053e-10 2.0828996e-09 -334.18911 0 632762 -334.18911 -334.18911 -1.1478483e-09 1.5948507e-09 3.6122909e-09 -8.6506865e-09 -334.18911 0 Loop time of 26.1374 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 = -334.184609546 -334.189111208 -334.189111208 Force two-norm initial, final = 1.0579 1.26055e-11 Force max component initial, final = 0.956427 1.03445e-11 Final line search alpha, max atom move = 1 1.03445e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.432 | 23.432 | 23.432 | 0.0 | 89.65 Neigh | 0.96416 | 0.96416 | 0.96416 | 0.0 | 3.69 Comm | 0.40347 | 0.40347 | 0.40347 | 0.0 | 1.54 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.0019598 | 0.0019598 | 0.0019598 | 0.0 | 0.01 Other | | 1.335 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46164 ave 46164 max 46164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46164 Ave neighs/atom = 397.966 Neighbor list builds = 120 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632762 -334.3143 -334.3143 -167.83741 276.71505 65.580662 -845.80796 -334.3143 0 632800 -334.31886 -334.31886 30.128244 34.305599 87.034401 -30.955266 -334.31886 0 632900 -334.3194 -334.3194 6.1010817 7.9197107 6.7348534 3.6486808 -334.3194 0 633000 -334.31943 -334.31943 2.6350328 3.7510456 6.6865545 -2.5325016 -334.31943 0 633100 -334.31943 -334.31943 -0.72049574 0.34990092 -0.10090331 -2.4104848 -334.31943 0 633200 -334.31943 -334.31943 0.029825261 0.038017825 -0.023805142 0.075263099 -334.31943 0 633300 -334.31943 -334.31943 -0.00010476643 0.00037097763 -0.00033210217 -0.00035317475 -334.31943 0 633370 -334.31943 -334.31943 7.6166486e-06 -3.9134641e-05 0.00013539265 -7.3408065e-05 -334.31943 0 Loop time of 18.0518 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 = -334.314304438 -334.31943224 -334.31943224 Force two-norm initial, final = 1.10414 2.07994e-07 Force max component initial, final = 1.01095 1.61789e-07 Final line search alpha, max atom move = 1 1.61789e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.08 | 16.08 | 16.08 | 0.0 | 89.08 Neigh | 0.98781 | 0.98781 | 0.98781 | 0.0 | 5.47 Comm | 0.29345 | 0.29345 | 0.29345 | 0.0 | 1.63 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.01 Other | | 0.6888 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46233 ave 46233 max 46233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46233 Ave neighs/atom = 398.56 Neighbor list builds = 122 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633370 -334.44674 -334.44674 -154.13694 270.21053 99.959333 -832.58067 -334.44674 0 633400 -334.45115 -334.45115 -60.513399 39.354576 -148.61662 -72.278158 -334.45115 0 633500 -334.45188 -334.45188 2.885947 -11.067425 -3.4652288 23.190494 -334.45188 0 633600 -334.45192 -334.45192 -0.16786605 -0.74098764 0.17171075 0.065678743 -334.45192 0 633700 -334.45192 -334.45192 0.33425162 -0.4895763 1.7517916 -0.25946041 -334.45192 0 633800 -334.45192 -334.45192 -0.015573489 0.02863055 -0.041643403 -0.033707615 -334.45192 0 633900 -334.45192 -334.45192 -0.042626285 -0.10557572 0.0061884339 -0.028491571 -334.45192 0 634000 -334.45192 -334.45192 -0.00089765258 -0.00061652104 -0.0013733158 -0.00070312088 -334.45192 0 634100 -334.45192 -334.45192 -3.576102e-06 4.9935172e-05 -7.2405339e-05 1.1741861e-05 -334.45192 0 634149 -334.45192 -334.45192 5.6244687e-07 5.6845311e-07 5.544096e-07 5.6447789e-07 -334.45192 0 Loop time of 22.8456 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 = -334.446736415 -334.451920044 -334.451920044 Force two-norm initial, final = 1.09123 1.83691e-09 Force max component initial, final = 0.994845 6.78875e-10 Final line search alpha, max atom move = 1 6.78875e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.522 | 20.522 | 20.522 | 0.0 | 89.83 Neigh | 0.96895 | 0.96895 | 0.96895 | 0.0 | 4.24 Comm | 0.38756 | 0.38756 | 0.38756 | 0.0 | 1.70 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0017545 | 0.0017545 | 0.0017545 | 0.0 | 0.01 Other | | 0.9651 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46209 ave 46209 max 46209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46209 Ave neighs/atom = 398.353 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 : 634149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634149 -334.57493 -334.57493 -159.55324 203.02288 121.01804 -802.70065 -334.57493 0 634200 -334.57957 -334.57957 -3.9869662 28.211793 -8.1458147 -32.026877 -334.57957 0 634300 -334.57976 -334.57976 -0.092693394 0.03273501 -0.011309188 -0.29950601 -334.57976 0 634400 -334.57976 -334.57976 -0.2326767 -0.10461019 -0.17198035 -0.42143958 -334.57976 0 634500 -334.57976 -334.57976 -0.13717416 -0.14089314 -0.15037635 -0.12025299 -334.57976 0 634600 -334.57976 -334.57976 0.0072541445 0.0025737272 0.008448101 0.010740605 -334.57976 0 634700 -334.57976 -334.57976 0.0013272959 0.0017659011 0.0018624804 0.00035350613 -334.57976 0 634779 -334.57976 -334.57976 1.7581984e-05 -6.3747385e-05 3.8566051e-05 7.7927286e-05 -334.57976 0 Loop time of 18.3102 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 = -334.574925429 -334.579758803 -334.579758803 Force two-norm initial, final = 1.03716 7.53619e-07 Force max component initial, final = 0.958881 1.85624e-07 Final line search alpha, max atom move = 1 1.85624e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.317 | 16.317 | 16.317 | 0.0 | 89.11 Neigh | 0.81279 | 0.81279 | 0.81279 | 0.0 | 4.44 Comm | 0.31897 | 0.31897 | 0.31897 | 0.0 | 1.74 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0013626 | 0.0013626 | 0.0013626 | 0.0 | 0.01 Other | | 0.8599 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46045 ave 46045 max 46045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46045 Ave neighs/atom = 396.94 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 : 634779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634779 -334.69147 -334.69147 -140.72466 140.5765 154.42988 -717.18035 -334.69147 0 634800 -334.69489 -334.69489 0.58930662 -22.575736 26.240314 -1.8966583 -334.69489 0 634900 -334.69543 -334.69543 -1.1491494 -4.5595895 -5.6509029 6.7630441 -334.69543 0 635000 -334.69544 -334.69544 2.4039209 2.8747375 2.6978399 1.6391854 -334.69544 0 635100 -334.69544 -334.69544 0.6140256 0.58571479 1.1330709 0.12329107 -334.69544 0 635200 -334.69544 -334.69544 -0.0099893706 -0.022091701 -0.045436722 0.037560311 -334.69544 0 635300 -334.69544 -334.69544 -0.011724752 -0.02860454 -0.013958733 0.0073890168 -334.69544 0 635400 -334.69544 -334.69544 -0.00083882979 -0.0024764578 -0.00065899253 0.00061896101 -334.69544 0 635405 -334.69544 -334.69544 0.0025603633 0.0015778142 0.0028023137 0.0033009619 -334.69544 0 Loop time of 18.2611 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 = -334.691474945 -334.695438603 -334.695438603 Force two-norm initial, final = 0.926363 6.39569e-06 Force max component initial, final = 0.856504 3.94315e-06 Final line search alpha, max atom move = 1 3.94315e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.489 | 16.489 | 16.489 | 0.0 | 90.30 Neigh | 0.57957 | 0.57957 | 0.57957 | 0.0 | 3.17 Comm | 0.33525 | 0.33525 | 0.33525 | 0.0 | 1.84 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.01 Other | | 0.8552 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46070 ave 46070 max 46070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46070 Ave neighs/atom = 397.155 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 : 635405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635405 -334.78898 -334.78898 -113.65773 56.750505 193.36815 -591.09185 -334.78898 0 635500 -334.79172 -334.79172 10.942484 6.576918 37.01147 -10.760936 -334.79172 0 635600 -334.79174 -334.79174 0.72367195 -1.7687943 1.195284 2.7445262 -334.79174 0 635700 -334.79174 -334.79174 0.32809359 1.2570229 -0.93460287 0.66186071 -334.79174 0 635800 -334.79174 -334.79174 -0.44488531 -0.25015575 -0.76433901 -0.32016117 -334.79174 0 635900 -334.79174 -334.79174 -0.0039033613 -0.0049678154 -0.0013955635 -0.0053467051 -334.79174 0 636000 -334.79174 -334.79174 -0.00014742232 0.00016483888 -0.00084401962 0.00023691378 -334.79174 0 636100 -334.79174 -334.79174 -1.309061e-06 -3.8830266e-06 6.1981324e-06 -6.2422888e-06 -334.79174 0 636200 -334.79174 -334.79174 -3.9801906e-09 7.104469e-09 3.3289436e-09 -2.2373984e-08 -334.79174 0 636300 -334.79174 -334.79174 -9.8424845e-09 -1.8282357e-08 -7.0076355e-09 -4.2374609e-09 -334.79174 0 636330 -334.79174 -334.79174 1.4629612e-09 -4.4882667e-09 3.7448895e-09 5.1322607e-09 -334.79174 0 Loop time of 26.57 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.788978551 -334.791739315 -334.791739315 Force two-norm initial, final = 0.774101 9.92708e-12 Force max component initial, final = 0.705768 6.12926e-12 Final line search alpha, max atom move = 1 6.12926e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.004 | 24.004 | 24.004 | 0.0 | 90.34 Neigh | 0.75113 | 0.75113 | 0.75113 | 0.0 | 2.83 Comm | 0.37175 | 0.37175 | 0.37175 | 0.0 | 1.40 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0020308 | 0.0020308 | 0.0020308 | 0.0 | 0.01 Other | | 1.44 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636330 -334.86119 -334.86119 -83.161888 -45.887336 227.63672 -431.23505 -334.86119 0 636400 -334.86263 -334.86263 -36.777716 -42.419496 -31.328037 -36.585615 -334.86263 0 636500 -334.86272 -334.86272 -2.7889375 -5.1213275 -14.052011 10.806526 -334.86272 0 636600 -334.86272 -334.86272 1.1608156 1.0303662 2.170495 0.28158551 -334.86272 0 636700 -334.86272 -334.86272 -1.4789499 -1.0475075 -2.3013436 -1.0879987 -334.86272 0 636800 -334.86272 -334.86272 0.034531211 0.040158977 0.063252947 0.0001817089 -334.86272 0 636900 -334.86272 -334.86272 0.040597594 0.044432141 0.018270526 0.059090116 -334.86272 0 637000 -334.86272 -334.86272 0.011229658 -0.006484363 0.012420584 0.027752752 -334.86272 0 637071 -334.86272 -334.86272 0.00038452078 0.0042508641 0.0053320287 -0.0084293305 -334.86272 0 Loop time of 21.48 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 = -334.861194053 -334.862718463 -334.862718463 Force two-norm initial, final = 0.604644 1.3121e-05 Force max component initial, final = 0.514811 1.00646e-05 Final line search alpha, max atom move = 1 1.00646e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.628 | 19.628 | 19.628 | 0.0 | 91.38 Neigh | 0.70681 | 0.70681 | 0.70681 | 0.0 | 3.29 Comm | 0.38961 | 0.38961 | 0.38961 | 0.0 | 1.81 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0016577 | 0.0016577 | 0.0016577 | 0.0 | 0.01 Other | | 0.7532 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46094 ave 46094 max 46094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46094 Ave neighs/atom = 397.362 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 : 637071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637071 -334.90431 -334.90431 -48.413948 -149.40121 258.57781 -254.41845 -334.90431 0 637100 -334.90484 -334.90484 -15.93504 -28.814822 -52.363263 33.372965 -334.90484 0 637200 -334.90489 -334.90489 -2.5617081 -3.8937427 -3.4784013 -0.31298031 -334.90489 0 637300 -334.90489 -334.90489 1.2005305 3.2540446 1.0971671 -0.74962018 -334.90489 0 637400 -334.90489 -334.90489 0.20498814 -0.70117625 0.7482443 0.56789638 -334.90489 0 637500 -334.90489 -334.90489 0.24666698 0.49496762 0.073470404 0.17156293 -334.90489 0 637600 -334.90489 -334.90489 0.00021327748 0.00030512937 0.0010424393 -0.00070773626 -334.90489 0 637691 -334.90489 -334.90489 -5.6216665e-05 -0.00045613552 0.00035550111 -6.8015579e-05 -334.90489 0 Loop time of 17.7285 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.904308056 -334.904894691 -334.904894691 Force two-norm initial, final = 0.477375 6.97043e-07 Force max component initial, final = 0.308655 5.44511e-07 Final line search alpha, max atom move = 1 5.44511e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.23 | 16.23 | 16.23 | 0.0 | 91.55 Neigh | 0.51885 | 0.51885 | 0.51885 | 0.0 | 2.93 Comm | 0.35962 | 0.35962 | 0.35962 | 0.0 | 2.03 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.01 Other | | 0.6186 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46086 ave 46086 max 46086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46086 Ave neighs/atom = 397.293 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637691 -334.91795 -334.91795 -21.814382 -252.29517 268.71706 -81.865043 -334.91795 0 637700 -334.91808 -334.91808 39.052764 10.383123 67.230472 39.544696 -334.91808 0 637800 -334.9181 -334.9181 -0.031991552 0.0072386966 0.20158995 -0.30480331 -334.9181 0 637900 -334.9181 -334.9181 0.50367768 0.18480513 0.57548923 0.75073868 -334.9181 0 638000 -334.9181 -334.9181 -0.010649549 -0.0031490483 -0.010251128 -0.018548471 -334.9181 0 638100 -334.9181 -334.9181 1.3880473e-05 -0.00020881033 -0.000344348 0.00059479975 -334.9181 0 638200 -334.9181 -334.9181 -8.5635344e-09 -2.2155937e-08 -8.4492594e-08 8.0957928e-08 -334.9181 0 638264 -334.9181 -334.9181 3.2120084e-08 1.403834e-08 8.9215474e-09 7.3400365e-08 -334.9181 0 Loop time of 16.1995 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 = -334.917951089 -334.918100414 -334.918100414 Force two-norm initial, final = 0.451878 9.22196e-11 Force max component initial, final = 0.320736 8.7611e-11 Final line search alpha, max atom move = 1 8.7611e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.077 | 15.077 | 15.077 | 0.0 | 93.07 Neigh | 0.10023 | 0.10023 | 0.10023 | 0.0 | 0.62 Comm | 0.25947 | 0.25947 | 0.25947 | 0.0 | 1.60 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.01 Other | | 0.7612 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46084 ave 46084 max 46084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46084 Ave neighs/atom = 397.276 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 : 638264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638264 -334.90529 -334.90529 6.4059567 -329.47393 271.25152 77.440281 -334.90529 0 638300 -334.90546 -334.90546 4.2886439 7.1642522 0.25004328 5.4516362 -334.90546 0 638400 -334.90547 -334.90547 -0.03759054 3.5772177 -2.1403042 -1.5496851 -334.90547 0 638500 -334.90547 -334.90547 -0.24162179 0.76650343 -1.4493079 -0.0420609 -334.90547 0 638600 -334.90547 -334.90547 0.021762653 -0.096694845 -0.94633262 1.1083154 -334.90547 0 638700 -334.90547 -334.90547 -0.0050729129 0.050253386 -0.02177965 -0.043692474 -334.90547 0 638800 -334.90547 -334.90547 0.00038412161 0.00293769 0.001067299 -0.0028526242 -334.90547 0 638900 -334.90547 -334.90547 0.0011368174 0.001494619 0.00083312845 0.0010827047 -334.90547 0 639000 -334.90547 -334.90547 -2.6794799e-07 3.7856824e-06 1.2273228e-06 -5.8168492e-06 -334.90547 0 639100 -334.90547 -334.90547 -9.2148446e-08 -2.9210245e-08 -2.635436e-08 -2.2088073e-07 -334.90547 0 639111 -334.90547 -334.90547 -3.7672626e-09 3.4951123e-09 -4.354656e-09 -1.0442244e-08 -334.90547 0 Loop time of 23.8752 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 = -334.905291033 -334.905466845 -334.905466845 Force two-norm initial, final = 0.518711 3.79685e-11 Force max component initial, final = 0.393241 1.24627e-11 Final line search alpha, max atom move = 1 1.24627e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.69 | 21.69 | 21.69 | 0.0 | 90.85 Neigh | 0.19494 | 0.19494 | 0.19494 | 0.0 | 0.82 Comm | 0.57989 | 0.57989 | 0.57989 | 0.0 | 2.43 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.022159 | 0.022159 | 0.022159 | 0.0 | 0.09 Other | | 1.388 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46046 ave 46046 max 46046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46046 Ave neighs/atom = 396.948 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 : 639111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639111 -334.87194 -334.87194 44.071004 -369.03858 290.51841 210.73318 -334.87194 0 639200 -334.87241 -334.87241 0.14756 -1.0498859 -0.07094429 1.5635102 -334.87241 0 639300 -334.87242 -334.87242 0.11613596 0.18276656 -0.071956743 0.23759807 -334.87242 0 639400 -334.87242 -334.87242 -0.060515043 -0.016105593 -0.078887978 -0.086551558 -334.87242 0 639500 -334.87242 -334.87242 0.003513114 -0.027179076 -0.040209893 0.077928311 -334.87242 0 639600 -334.87242 -334.87242 0.00088819394 -0.0018400709 0.0029435059 0.0015611468 -334.87242 0 639700 -334.87242 -334.87242 1.0585898e-05 1.0323147e-05 1.0784625e-05 1.0649921e-05 -334.87242 0 639800 -334.87242 -334.87242 8.3813727e-08 1.1485033e-07 4.9838644e-08 8.6752207e-08 -334.87242 0 639900 -334.87242 -334.87242 4.7841201e-09 -3.8472866e-10 6.9897158e-09 7.7473733e-09 -334.87242 0 Loop time of 22.5923 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 = -334.871935684 -334.872418557 -334.872418557 Force two-norm initial, final = 0.619067 1.58604e-11 Force max component initial, final = 0.440467 9.24619e-12 Final line search alpha, max atom move = 1 9.24619e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.788 | 20.788 | 20.788 | 0.0 | 92.01 Neigh | 0.46511 | 0.46511 | 0.46511 | 0.0 | 2.06 Comm | 0.39083 | 0.39083 | 0.39083 | 0.0 | 1.73 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.022012 | 0.022012 | 0.022012 | 0.0 | 0.10 Other | | 0.9261 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45816 ave 45816 max 45816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45816 Ave neighs/atom = 394.966 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 : 639900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639900 -334.82481 -334.82481 58.658459 -395.44892 276.36441 295.05989 -334.82481 0 640000 -334.8256 -334.8256 -0.52879868 -1.4511653 -2.1649535 2.0297228 -334.8256 0 640100 -334.82561 -334.82561 -0.3310869 -0.27699688 -0.2951504 -0.42111342 -334.82561 0 640200 -334.82561 -334.82561 0.0046940034 -0.20992927 0.084446015 0.13956527 -334.82561 0 640300 -334.82561 -334.82561 0.0021541223 0.0081781984 -0.0047917661 0.0030759346 -334.82561 0 640323 -334.82561 -334.82561 -6.3983735e-05 -3.2137458e-05 -7.8234451e-05 -8.1579295e-05 -334.82561 0 Loop time of 12.2787 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 = -334.824805687 -334.825610386 -334.825610386 Force two-norm initial, final = 0.683206 6.98681e-07 Force max component initial, final = 0.472017 1.47138e-07 Final line search alpha, max atom move = 1 1.47138e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.161 | 11.161 | 11.161 | 0.0 | 90.90 Neigh | 0.29709 | 0.29709 | 0.29709 | 0.0 | 2.42 Comm | 0.16874 | 0.16874 | 0.16874 | 0.0 | 1.37 Output | 0.020648 | 0.020648 | 0.020648 | 0.0 | 0.17 Modify | 0.041634 | 0.041634 | 0.041634 | 0.0 | 0.34 Other | | 0.5897 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45802 ave 45802 max 45802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45802 Ave neighs/atom = 394.845 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640323 -334.77121 -334.77121 74.627672 -369.12757 252.06174 340.94885 -334.77121 0 640400 -334.77217 -334.77217 -1.0297152 -0.70505188 -3.9763427 1.5922491 -334.77217 0 640500 -334.77219 -334.77219 -0.18536487 -0.27025168 -0.15906524 -0.12677769 -334.77219 0 640600 -334.77219 -334.77219 -0.076141416 0.059611716 -0.1313672 -0.15666876 -334.77219 0 640700 -334.77219 -334.77219 0.01945496 0.048060161 0.0077040649 0.0026006543 -334.77219 0 640800 -334.77219 -334.77219 1.7139081e-06 -1.0702946e-05 3.132592e-05 -1.5481249e-05 -334.77219 0 640900 -334.77219 -334.77219 1.1818216e-07 2.3635029e-07 3.4366303e-07 -2.2546686e-07 -334.77219 0 640943 -334.77219 -334.77219 -4.2867506e-09 -5.6033061e-09 -4.9361456e-09 -2.3208001e-09 -334.77219 0 Loop time of 17.8913 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 = -334.771207699 -334.772187356 -334.772187356 Force two-norm initial, final = 0.681765 1.16717e-11 Force max component initial, final = 0.440635 6.69176e-12 Final line search alpha, max atom move = 1 6.69176e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.454 | 16.454 | 16.454 | 0.0 | 91.97 Neigh | 0.42312 | 0.42312 | 0.42312 | 0.0 | 2.36 Comm | 0.24704 | 0.24704 | 0.24704 | 0.0 | 1.38 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.01 Other | | 0.7657 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45831 ave 45831 max 45831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45831 Ave neighs/atom = 395.095 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 : 640943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640943 -334.71781 -334.71781 75.11437 -335.53837 218.18328 342.6982 -334.71781 0 641000 -334.71873 -334.71873 18.775948 10.214027 3.6134507 42.500365 -334.71873 0 641100 -334.71876 -334.71876 2.1940427 4.7591448 2.446921 -0.62393781 -334.71876 0 641200 -334.71876 -334.71876 0.87556695 2.2332231 0.59211421 -0.19863646 -334.71876 0 641300 -334.71876 -334.71876 0.13250977 -0.94678212 0.0586499 1.2856615 -334.71876 0 641400 -334.71876 -334.71876 -0.02002032 -0.023499539 -0.015979085 -0.020582336 -334.71876 0 641470 -334.71876 -334.71876 -0.00023296031 -0.00030811571 0.00035878208 -0.00074954729 -334.71876 0 Loop time of 15.2544 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.717812746 -334.718759953 -334.718759953 Force two-norm initial, final = 0.64041 1.08382e-06 Force max component initial, final = 0.409128 8.9475e-07 Final line search alpha, max atom move = 1 8.9475e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.925 | 13.925 | 13.925 | 0.0 | 91.28 Neigh | 0.30051 | 0.30051 | 0.30051 | 0.0 | 1.97 Comm | 0.39009 | 0.39009 | 0.39009 | 0.0 | 2.56 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.01 Other | | 0.6375 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45579 ave 45579 max 45579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45579 Ave neighs/atom = 392.922 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641470 -334.67001 -334.67001 51.353377 -310.27174 170.3986 293.93327 -334.67001 0 641500 -334.6707 -334.6707 6.5305777 3.3433035 11.838386 4.4100432 -334.6707 0 641600 -334.67075 -334.67075 0.064510741 -0.88037581 1.9141805 -0.84027243 -334.67075 0 641700 -334.67075 -334.67075 -0.45238102 -0.88417246 -0.0071653875 -0.46580522 -334.67075 0 641800 -334.67075 -334.67075 -0.10693957 0.13612532 -0.24259996 -0.21434407 -334.67075 0 641893 -334.67075 -334.67075 -0.0010948215 -0.0053780469 -7.4524232e-05 0.0021681066 -334.67075 0 Loop time of 12.2365 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.67001495 -334.670753429 -334.670753429 Force two-norm initial, final = 0.55958 9.10182e-06 Force max component initial, final = 0.370455 6.42342e-06 Final line search alpha, max atom move = 1 6.42342e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.198 | 11.198 | 11.198 | 0.0 | 91.51 Neigh | 0.33781 | 0.33781 | 0.33781 | 0.0 | 2.76 Comm | 0.13592 | 0.13592 | 0.13592 | 0.0 | 1.11 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.01 Other | | 0.564 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45594 ave 45594 max 45594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45594 Ave neighs/atom = 393.052 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 : 641893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641893 -334.63189 -334.63189 35.912016 -242.24301 128.30846 221.6706 -334.63189 0 641900 -334.63221 -334.63221 -19.951775 -77.411597 89.524733 -71.96846 -334.63221 0 642000 -334.63233 -334.63233 -0.17012277 4.3316531 -3.3779045 -1.464117 -334.63233 0 642100 -334.63233 -334.63233 0.035040202 -0.1226239 0.29718971 -0.06944521 -334.63233 0 642200 -334.63233 -334.63233 -0.076627055 -0.039116563 -0.16192531 -0.028839297 -334.63233 0 642300 -334.63233 -334.63233 9.0160745e-05 -0.0011654687 0.00072789507 0.00070805586 -334.63233 0 642400 -334.63233 -334.63233 1.1271414e-05 -4.3733715e-06 2.4269312e-05 1.3918301e-05 -334.63233 0 642500 -334.63233 -334.63233 3.5117585e-08 1.3712343e-07 -3.1276587e-07 2.8099519e-07 -334.63233 0 642600 -334.63233 -334.63233 -9.5250922e-09 5.257454e-08 -3.5917372e-08 -4.5232445e-08 -334.63233 0 642607 -334.63233 -334.63233 1.4654351e-08 6.6332926e-08 -6.2427777e-10 -2.1745595e-08 -334.63233 0 Loop time of 20.6376 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.631885275 -334.632331005 -334.632331005 Force two-norm initial, final = 0.429402 8.4391e-11 Force max component initial, final = 0.289254 7.92259e-11 Final line search alpha, max atom move = 1 7.92259e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.684 | 18.684 | 18.684 | 0.0 | 90.54 Neigh | 0.52869 | 0.52869 | 0.52869 | 0.0 | 2.56 Comm | 0.31723 | 0.31723 | 0.31723 | 0.0 | 1.54 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.001621 | 0.001621 | 0.001621 | 0.0 | 0.01 Other | | 1.105 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45606 ave 45606 max 45606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45606 Ave neighs/atom = 393.155 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642607 -334.60637 -334.60637 23.223604 -168.76763 86.018895 152.41954 -334.60637 0 642700 -334.60658 -334.60658 -0.061769434 0.76496527 -0.71538961 -0.23488396 -334.60658 0 642800 -334.60658 -334.60658 1.0374717 1.5427431 0.90728721 0.66238468 -334.60658 0 642900 -334.60658 -334.60658 1.022562 0.71726397 1.9234419 0.42698019 -334.60658 0 643000 -334.60658 -334.60658 0.045711284 0.10160523 0.12004219 -0.084513561 -334.60658 0 643100 -334.60658 -334.60658 -0.1034881 -0.31839521 0.0074674382 0.00046345623 -334.60658 0 643200 -334.60658 -334.60658 0.058613491 0.087462841 0.12447999 -0.036102354 -334.60658 0 643300 -334.60658 -334.60658 -0.017600647 -0.044186839 -0.062761728 0.054146625 -334.60658 0 643400 -334.60658 -334.60658 0.0012792402 0.00085463516 0.0019048406 0.0010782449 -334.60658 0 643500 -334.60658 -334.60658 3.805776e-06 1.0285795e-06 1.3226166e-06 9.0661319e-06 -334.60658 0 643600 -334.60658 -334.60658 -9.5896595e-09 1.754695e-07 -2.3757957e-08 -1.8048052e-07 -334.60658 0 643700 -334.60658 -334.60658 2.5043824e-08 4.7391945e-08 8.7979329e-09 1.8941593e-08 -334.60658 0 643800 -334.60658 -334.60658 -9.7932871e-10 9.6858476e-09 -8.7148616e-09 -3.9089721e-09 -334.60658 0 643832 -334.60658 -334.60658 -3.6414942e-10 1.4134425e-09 4.7604081e-10 -2.9819315e-09 -334.60658 0 Loop time of 34.6021 on 1 procs for 1225 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.60637499 -334.606577778 -334.606577778 Force two-norm initial, final = 0.295841 4.85879e-12 Force max component initial, final = 0.20153 3.56061e-12 Final line search alpha, max atom move = 1 3.56061e-12 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.964 | 31.964 | 31.964 | 0.0 | 92.38 Neigh | 0.25995 | 0.25995 | 0.25995 | 0.0 | 0.75 Comm | 0.66899 | 0.66899 | 0.66899 | 0.0 | 1.93 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.00 Modify | 0.018885 | 0.018885 | 0.018885 | 0.0 | 0.05 Other | | 1.689 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45614 ave 45614 max 45614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45614 Ave neighs/atom = 393.224 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 : 643832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643832 -334.5953 -334.5953 9.8715446 -68.814065 37.258134 61.170565 -334.5953 0 643900 -334.59534 -334.59534 -1.8824699 -1.546396 -5.18056 1.0795463 -334.59534 0 644000 -334.59534 -334.59534 0.3779439 0.35128982 0.29840605 0.48413583 -334.59534 0 644100 -334.59534 -334.59534 -0.078927889 -0.19457103 -0.16825255 0.12603991 -334.59534 0 644200 -334.59534 -334.59534 0.061828072 0.15773346 0.090268632 -0.062517877 -334.59534 0 644300 -334.59534 -334.59534 0.0070781471 0.013285514 -0.07196384 0.079912767 -334.59534 0 644400 -334.59534 -334.59534 0.0069621012 0.0055648193 0.0012081862 0.014113298 -334.59534 0 644410 -334.59534 -334.59534 -0.010118891 -0.0099837758 -0.0089878242 -0.011385073 -334.59534 0 Loop time of 16.4466 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 = -334.59530014 -334.595340094 -334.595340094 Force two-norm initial, final = 0.121303 2.35657e-05 Force max component initial, final = 0.0821759 1.35954e-05 Final line search alpha, max atom move = 1 1.35954e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.283 | 15.283 | 15.283 | 0.0 | 92.92 Neigh | 0.080599 | 0.080599 | 0.080599 | 0.0 | 0.49 Comm | 0.23986 | 0.23986 | 0.23986 | 0.0 | 1.46 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0013177 | 0.0013177 | 0.0013177 | 0.0 | 0.01 Other | | 0.8416 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45612 ave 45612 max 45612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45612 Ave neighs/atom = 393.207 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644410 -334.59949 -334.59949 -21.903629 5.4035404 -21.117401 -49.997026 -334.59949 0 644500 -334.5995 -334.5995 -0.16861254 -0.086864009 -0.1136191 -0.30535453 -334.5995 0 644600 -334.5995 -334.5995 -0.093531896 0.024873308 -0.15885732 -0.14661167 -334.5995 0 644700 -334.5995 -334.5995 -0.00019751921 -0.004595439 -0.00039682137 0.0043997027 -334.5995 0 644800 -334.5995 -334.5995 3.1929065e-05 3.4801462e-05 3.4586174e-05 2.6399558e-05 -334.5995 0 644850 -334.5995 -334.5995 8.9916846e-09 -2.8294591e-08 -2.7420076e-09 5.8011653e-08 -334.5995 0 Loop time of 12.5182 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 = -334.599487148 -334.599501181 -334.599501181 Force two-norm initial, final = 0.0666343 8.49059e-11 Force max component initial, final = 0.0597063 6.92771e-11 Final line search alpha, max atom move = 1 6.92771e-11 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.701 | 11.701 | 11.701 | 0.0 | 93.47 Neigh | 0.092744 | 0.092744 | 0.092744 | 0.0 | 0.74 Comm | 0.13863 | 0.13863 | 0.13863 | 0.0 | 1.11 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.01 Other | | 0.5849 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45632 ave 45632 max 45632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45632 Ave neighs/atom = 393.379 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644850 -334.61858 -334.61858 -30.582515 104.85764 -68.150308 -128.45487 -334.61858 0 644900 -334.61869 -334.61869 -3.804275 -5.7174742 -7.0748629 1.379512 -334.61869 0 645000 -334.6187 -334.6187 1.0204652 1.215456 0.68460528 1.1613344 -334.6187 0 645100 -334.6187 -334.6187 -0.0026017447 -0.0083746332 0.018302175 -0.017732776 -334.6187 0 645200 -334.6187 -334.6187 -0.00049727853 -0.00079468173 0.00064768103 -0.0013448349 -334.6187 0 645224 -334.6187 -334.6187 -5.8730897e-06 -0.00056551746 -2.5100156e-05 0.00057299835 -334.6187 0 Loop time of 10.9162 on 1 procs for 374 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.618576347 -334.618699923 -334.618699923 Force two-norm initial, final = 0.218481 1.14372e-06 Force max component initial, final = 0.153396 6.84273e-07 Final line search alpha, max atom move = 1 6.84273e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8114 | 9.8114 | 9.8114 | 0.0 | 89.88 Neigh | 0.47568 | 0.47568 | 0.47568 | 0.0 | 4.36 Comm | 0.095364 | 0.095364 | 0.095364 | 0.0 | 0.87 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.01 Other | | 0.5327 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45671 ave 45671 max 45671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45671 Ave neighs/atom = 393.716 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645224 -334.65118 -334.65118 -28.597605 200.18242 -108.22399 -177.75125 -334.65118 0 645300 -334.65149 -334.65149 11.85243 16.745618 0.53196365 18.279708 -334.65149 0 645400 -334.6515 -334.6515 0.061161878 0.26901539 0.029569021 -0.11509877 -334.6515 0 645500 -334.6515 -334.6515 0.015874427 0.25054327 -0.052907052 -0.15001294 -334.6515 0 645600 -334.6515 -334.6515 -0.04954409 -0.12183993 -0.08971601 0.06292367 -334.6515 0 645700 -334.6515 -334.6515 -0.0087107141 -0.0075926 -0.022186136 0.0036465933 -334.6515 0 645793 -334.6515 -334.6515 0.015753066 0.019368391 0.022974526 0.004916282 -334.6515 0 Loop time of 16.5205 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 = -334.651183233 -334.651503794 -334.651503794 Force two-norm initial, final = 0.35221 4.27957e-05 Force max component initial, final = 0.239039 2.74356e-05 Final line search alpha, max atom move = 1 2.74356e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.652 | 14.652 | 14.652 | 0.0 | 88.69 Neigh | 0.49948 | 0.49948 | 0.49948 | 0.0 | 3.02 Comm | 0.36963 | 0.36963 | 0.36963 | 0.0 | 2.24 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.01 Other | | 0.9984 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45713 ave 45713 max 45713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45713 Ave neighs/atom = 394.078 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 : 645793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645793 -334.69474 -334.69474 -52.191988 268.68826 -152.65352 -272.6107 -334.69474 0 645800 -334.69515 -334.69515 16.735603 16.494826 22.144012 11.567971 -334.69515 0 645900 -334.69534 -334.69534 -4.7391733 -6.4139482 -8.0032064 0.19963477 -334.69534 0 646000 -334.69535 -334.69535 1.6600716 1.6831314 2.4805096 0.81657369 -334.69535 0 646100 -334.69535 -334.69535 0.3078814 0.023235008 -0.21448935 1.1148985 -334.69535 0 646200 -334.69535 -334.69535 0.11637435 0.16171229 0.077186662 0.1102241 -334.69535 0 646300 -334.69535 -334.69535 0.014158908 0.029984281 -0.0027643577 0.015256802 -334.69535 0 646400 -334.69535 -334.69535 0.012579046 0.016002754 0.022033078 -0.00029869419 -334.69535 0 646500 -334.69535 -334.69535 0.0022639984 0.0022137274 0.0028823207 0.0016959473 -334.69535 0 646517 -334.69535 -334.69535 0.010905668 -0.00026042786 0.022187529 0.010789903 -334.69535 0 Loop time of 20.8558 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.694738974 -334.69534965 -334.69534965 Force two-norm initial, final = 0.501338 2.9899e-05 Force max component initial, final = 0.325512 2.64947e-05 Final line search alpha, max atom move = 1 2.64947e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.777 | 18.777 | 18.777 | 0.0 | 90.03 Neigh | 0.89195 | 0.89195 | 0.89195 | 0.0 | 4.28 Comm | 0.43969 | 0.43969 | 0.43969 | 0.0 | 2.11 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.01 Other | | 0.7451 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45699 ave 45699 max 45699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45699 Ave neighs/atom = 393.957 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 : 646517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646517 -334.74574 -334.74574 -57.431427 329.10582 -192.53077 -308.86933 -334.74574 0 646600 -334.74656 -334.74656 -0.84288256 1.5860207 1.2013473 -5.3160158 -334.74656 0 646700 -334.74657 -334.74657 -0.4993743 -0.92867099 0.2360614 -0.80551332 -334.74657 0 646800 -334.74657 -334.74657 -0.14018405 0.77946436 -0.51276257 -0.68725393 -334.74657 0 646900 -334.74657 -334.74657 0.094229324 0.14218401 0.059225382 0.081278579 -334.74657 0 647000 -334.74657 -334.74657 0.00055041137 0.0012846598 0.0038614974 -0.0034949232 -334.74657 0 647100 -334.74657 -334.74657 -1.9613079e-05 -2.0398615e-05 -6.5605838e-06 -3.1880037e-05 -334.74657 0 647200 -334.74657 -334.74657 4.5524442e-06 7.4999863e-07 8.6085674e-06 4.2987667e-06 -334.74657 0 647208 -334.74657 -334.74657 4.7640648e-07 2.4743858e-07 8.1784949e-07 3.6393137e-07 -334.74657 0 Loop time of 20.4003 on 1 procs for 691 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 = -334.745739755 -334.746571449 -334.746571449 Force two-norm initial, final = 0.596403 1.18441e-09 Force max component initial, final = 0.392939 9.76576e-10 Final line search alpha, max atom move = 1 9.76576e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.578 | 18.578 | 18.578 | 0.0 | 91.07 Neigh | 0.53884 | 0.53884 | 0.53884 | 0.0 | 2.64 Comm | 0.31653 | 0.31653 | 0.31653 | 0.0 | 1.55 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0014927 | 0.0014927 | 0.0014927 | 0.0 | 0.01 Other | | 0.9653 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45971 ave 45971 max 45971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45971 Ave neighs/atom = 396.302 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647208 -334.79932 -334.79932 -65.167976 361.50644 -228.46861 -328.54175 -334.79932 0 647300 -334.80025 -334.80025 -3.4440834 -10.024408 4.6803371 -4.9881795 -334.80025 0 647400 -334.80027 -334.80027 -0.45635298 -0.43951947 -1.962699 1.0331595 -334.80027 0 647500 -334.80027 -334.80027 -0.16389455 0.21971236 -0.65965057 -0.051745457 -334.80027 0 647600 -334.80027 -334.80027 -0.036052747 0.017362262 -0.17530162 0.049781117 -334.80027 0 647700 -334.80027 -334.80027 0.13577593 0.185707 -0.019591394 0.24121218 -334.80027 0 647800 -334.80027 -334.80027 -0.15563655 -0.22979329 -0.12200801 -0.11510834 -334.80027 0 647900 -334.80027 -334.80027 -0.035807403 -0.12941994 -0.032424377 0.054422107 -334.80027 0 647916 -334.80027 -334.80027 -0.0049698514 -0.019575024 -0.0097378989 0.014403368 -334.80027 0 Loop time of 21.8781 on 1 procs for 708 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 = -334.799318146 -334.800267924 -334.800267924 Force two-norm initial, final = 0.6544 3.83215e-05 Force max component initial, final = 0.431588 2.33597e-05 Final line search alpha, max atom move = 1 2.33597e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.243 | 19.243 | 19.243 | 0.0 | 87.96 Neigh | 1.0952 | 1.0952 | 1.0952 | 0.0 | 5.01 Comm | 0.38324 | 0.38324 | 0.38324 | 0.0 | 1.75 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.022157 | 0.022157 | 0.022157 | 0.0 | 0.10 Other | | 1.134 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45999 ave 45999 max 45999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45999 Ave neighs/atom = 396.543 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 : 647916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647916 -334.8497 -334.8497 -57.552984 386.01988 -258.58102 -300.09781 -334.8497 0 648000 -334.85056 -334.85056 -2.388852 -1.0509249 -3.9912178 -2.1244132 -334.85056 0 648100 -334.85057 -334.85057 0.34197426 0.21030201 0.68433345 0.1312873 -334.85057 0 648200 -334.85057 -334.85057 -0.012964118 -0.16480468 0.090858898 0.035053429 -334.85057 0 648300 -334.85057 -334.85057 -0.018298788 0.093800328 0.04844625 -0.19714294 -334.85057 0 648335 -334.85057 -334.85057 -0.0012875127 -0.0011906057 -0.0031295248 0.0004575923 -334.85057 0 Loop time of 12.8896 on 1 procs for 419 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 = -334.84970497 -334.850567122 -334.850567122 Force two-norm initial, final = 0.669276 1.06117e-05 Force max component initial, final = 0.460807 3.7365e-06 Final line search alpha, max atom move = 1 3.7365e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.523 | 11.523 | 11.523 | 0.0 | 89.39 Neigh | 0.57029 | 0.57029 | 0.57029 | 0.0 | 4.42 Comm | 0.31659 | 0.31659 | 0.31659 | 0.0 | 2.46 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.01 Other | | 0.4791 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45987 ave 45987 max 45987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45987 Ave neighs/atom = 396.44 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 : 648335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648335 -334.88978 -334.88978 -48.047283 378.25901 -278.78298 -243.61788 -334.88978 0 648400 -334.89038 -334.89038 0.22157418 1.7483808 -3.6984485 2.6147902 -334.89038 0 648500 -334.8904 -334.8904 -0.38620273 -1.7100941 -0.12891614 0.68040202 -334.8904 0 648600 -334.8904 -334.8904 0.2872845 0.57242159 -0.99818667 1.2876186 -334.8904 0 648700 -334.8904 -334.8904 -0.06099627 -0.15571316 -0.12889238 0.10161673 -334.8904 0 648800 -334.8904 -334.8904 -0.0036261683 0.010011457 0.00074562063 -0.021635583 -334.8904 0 648900 -334.8904 -334.8904 -0.00016612871 -6.4580048e-05 -0.00036397551 -6.9830588e-05 -334.8904 0 649000 -334.8904 -334.8904 -8.5968369e-07 1.7291104e-06 -1.2535594e-06 -3.0546021e-06 -334.8904 0 649029 -334.8904 -334.8904 5.6168581e-07 1.4376758e-06 -5.4657138e-07 7.9395305e-07 -334.8904 0 Loop time of 21.1469 on 1 procs for 694 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 = -334.889784541 -334.890397963 -334.890397963 Force two-norm initial, final = 0.637813 3.50584e-09 Force max component initial, final = 0.451506 1.71531e-09 Final line search alpha, max atom move = 1 1.71531e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.254 | 19.254 | 19.254 | 0.0 | 91.05 Neigh | 0.47793 | 0.47793 | 0.47793 | 0.0 | 2.26 Comm | 0.28125 | 0.28125 | 0.28125 | 0.0 | 1.33 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0015996 | 0.0015996 | 0.0015996 | 0.0 | 0.01 Other | | 1.131 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46199 ave 46199 max 46199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46199 Ave neighs/atom = 398.267 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 : 649029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649029 -334.91223 -334.91223 -27.90481 346.12534 -285.91673 -143.92304 -334.91223 0 649100 -334.91251 -334.91251 -0.56829904 -3.4189803 1.4025703 0.31151283 -334.91251 0 649200 -334.91252 -334.91252 -0.31380944 -1.5081881 1.0230013 -0.45624153 -334.91252 0 649300 -334.91252 -334.91252 1.4473641 2.1757204 1.5235623 0.64280961 -334.91252 0 649400 -334.91252 -334.91252 0.22049394 0.20100993 0.26242762 0.19804426 -334.91252 0 649500 -334.91252 -334.91252 0.06307358 0.23476917 -0.026467687 -0.019080739 -334.91252 0 649600 -334.91252 -334.91252 -0.00064324504 -0.0033025921 0.00058038826 0.00079246876 -334.91252 0 649700 -334.91252 -334.91252 -0.00020407342 0.00049391132 -0.00040225173 -0.00070387985 -334.91252 0 649800 -334.91252 -334.91252 0.00012522125 0.00012391932 0.00012586171 0.00012588273 -334.91252 0 649900 -334.91252 -334.91252 2.6692085e-09 2.221754e-09 2.1324266e-09 3.6534449e-09 -334.91252 0 649906 -334.91252 -334.91252 7.9522899e-09 -4.1744272e-09 6.848111e-09 2.1183186e-08 -334.91252 0 Loop time of 26.3568 on 1 procs for 877 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 = -334.912226944 -334.912518674 -334.912518674 Force two-norm initial, final = 0.564995 2.80756e-11 Force max component initial, final = 0.413122 2.52848e-11 Final line search alpha, max atom move = 1 2.52848e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.969 | 23.969 | 23.969 | 0.0 | 90.94 Neigh | 0.41152 | 0.41152 | 0.41152 | 0.0 | 1.56 Comm | 0.52672 | 0.52672 | 0.52672 | 0.0 | 2.00 Output | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.00 Modify | 0.018308 | 0.018308 | 0.018308 | 0.0 | 0.07 Other | | 1.431 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46247 ave 46247 max 46247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46247 Ave neighs/atom = 398.681 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649906 -334.91082 -334.91082 7.7064986 293.59029 -279.71598 9.2451818 -334.91082 0 650000 -334.91093 -334.91093 -0.88641101 -2.4041796 -2.3115289 2.0564755 -334.91093 0 650100 -334.91093 -334.91093 0.014292846 -0.28405067 -1.0072964 1.3342256 -334.91093 0 650200 -334.91093 -334.91093 -0.023890532 0.029029901 -0.14163679 0.040935295 -334.91093 0 650300 -334.91093 -334.91093 -0.059854609 0.026692103 -0.071858258 -0.13439767 -334.91093 0 650357 -334.91093 -334.91093 0.0092220375 0.02497451 0.013752692 -0.01106109 -334.91093 0 Loop time of 13.4379 on 1 procs for 451 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 = -334.910818532 -334.910933997 -334.910933997 Force two-norm initial, final = 0.484391 4.30151e-05 Force max component initial, final = 0.350404 2.9799e-05 Final line search alpha, max atom move = 1 2.9799e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.269 | 12.269 | 12.269 | 0.0 | 91.30 Neigh | 0.050025 | 0.050025 | 0.050025 | 0.0 | 0.37 Comm | 0.256 | 0.256 | 0.256 | 0.0 | 1.91 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.01 Other | | 0.8617 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46239 ave 46239 max 46239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46239 Ave neighs/atom = 398.612 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 : 650357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650357 -334.88121 -334.88121 24.394612 199.75282 -281.0324 154.46342 -334.88121 0 650400 -334.88152 -334.88152 14.365093 9.2655335 19.156771 14.672976 -334.88152 0 650500 -334.88154 -334.88154 1.3154785 2.9905312 0.62585292 0.3300515 -334.88154 0 650600 -334.88154 -334.88154 -1.6733957 1.1252764 -4.6447453 -1.5007183 -334.88154 0 650700 -334.88154 -334.88154 0.16666562 0.30149724 0.091398955 0.10710065 -334.88154 0 650800 -334.88154 -334.88154 -0.0029253507 -0.0035208805 -0.0032585391 -0.0019966326 -334.88154 0 650900 -334.88154 -334.88154 -7.0635761e-06 -8.429145e-06 -1.0923427e-05 -1.8381562e-06 -334.88154 0 651000 -334.88154 -334.88154 9.6867667e-08 5.6902297e-08 9.2749248e-08 1.4095146e-07 -334.88154 0 651065 -334.88154 -334.88154 9.3913507e-09 2.174883e-08 -1.0248474e-09 7.4500693e-09 -334.88154 0 Loop time of 21.5058 on 1 procs for 708 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 = -334.881212779 -334.881539689 -334.881539689 Force two-norm initial, final = 0.45589 2.80767e-11 Force max component initial, final = 0.335419 2.59539e-11 Final line search alpha, max atom move = 1 2.59539e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.729 | 19.729 | 19.729 | 0.0 | 91.74 Neigh | 0.32039 | 0.32039 | 0.32039 | 0.0 | 1.49 Comm | 0.52413 | 0.52413 | 0.52413 | 0.0 | 2.44 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0016305 | 0.0016305 | 0.0016305 | 0.0 | 0.01 Other | | 0.9308 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46233 ave 46233 max 46233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46233 Ave neighs/atom = 398.56 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 : 651065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651065 -334.822 -334.822 65.727925 102.00853 -253.08194 348.25719 -334.822 0 651100 -334.82301 -334.82301 -43.970105 -56.830332 -66.487231 -8.5927512 -334.82301 0 651200 -334.82307 -334.82307 -1.7538276 0.69884249 -3.4144033 -2.5459219 -334.82307 0 651300 -334.82307 -334.82307 -1.2647584 -1.9973378 -1.5232052 -0.27373236 -334.82307 0 651400 -334.82308 -334.82308 -0.62870999 -0.047523189 -1.1292174 -0.70938939 -334.82308 0 651500 -334.82308 -334.82308 0.356794 0.3662305 0.83532195 -0.13117044 -334.82308 0 651548 -334.82308 -334.82308 -0.010979306 0.047824358 -0.0074395589 -0.073322715 -334.82308 0 Loop time of 14.5567 on 1 procs for 483 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 = -334.821997193 -334.823075371 -334.823075371 Force two-norm initial, final = 0.544496 0.000123903 Force max component initial, final = 0.415671 8.75045e-05 Final line search alpha, max atom move = 1 8.75045e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.047 | 13.047 | 13.047 | 0.0 | 89.63 Neigh | 0.47195 | 0.47195 | 0.47195 | 0.0 | 3.24 Comm | 0.34174 | 0.34174 | 0.34174 | 0.0 | 2.35 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.01 Other | | 0.6943 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46218 ave 46218 max 46218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46218 Ave neighs/atom = 398.431 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651548 -334.73517 -334.73517 99.075074 -10.990709 -219.80295 528.01888 -334.73517 0 651600 -334.73739 -334.73739 -0.54729547 5.0972832 -3.0053099 -3.7338597 -334.73739 0 651700 -334.73745 -334.73745 3.7977714 3.4794429 0.62611754 7.2877537 -334.73745 0 651800 -334.73745 -334.73745 -0.18053697 -1.3762794 0.051731568 0.78293693 -334.73745 0 651900 -334.73745 -334.73745 0.042552024 -0.063085096 0.22268066 -0.031939495 -334.73745 0 652000 -334.73745 -334.73745 -0.068087443 -0.018267146 -0.057793639 -0.12820154 -334.73745 0 652100 -334.73745 -334.73745 0.001333964 0.0010376708 0.0015251724 0.0014390489 -334.73745 0 652133 -334.73745 -334.73745 0.0001330828 0.00016588364 1.2656204e-05 0.00022070856 -334.73745 0 Loop time of 17.9743 on 1 procs for 585 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 = -334.735172844 -334.737449992 -334.737449992 Force two-norm initial, final = 0.710296 7.24046e-07 Force max component initial, final = 0.630293 2.63408e-07 Final line search alpha, max atom move = 1 2.63408e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.475 | 16.475 | 16.475 | 0.0 | 91.66 Neigh | 0.39635 | 0.39635 | 0.39635 | 0.0 | 2.21 Comm | 0.2599 | 0.2599 | 0.2599 | 0.0 | 1.45 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.042174 | 0.042174 | 0.042174 | 0.0 | 0.23 Other | | 0.8007 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46198 ave 46198 max 46198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46198 Ave neighs/atom = 398.259 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 : 652133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652133 -334.62602 -334.62602 135.62646 -112.14769 -183.32961 702.35666 -334.62602 0 652200 -334.62961 -334.62961 2.505878 -3.8371357 8.4674425 2.8873271 -334.62961 0 652300 -334.62964 -334.62964 1.1928875 3.8122697 0.88509093 -1.118698 -334.62964 0 652400 -334.62964 -334.62964 0.79202472 0.78261131 0.083693562 1.5097693 -334.62964 0 652500 -334.62964 -334.62964 -0.0038928645 -0.023139204 -0.026887886 0.038348496 -334.62964 0 652600 -334.62964 -334.62964 -0.0031535508 0.014741467 -0.023718709 -0.00048341038 -334.62964 0 652672 -334.62964 -334.62964 -0.004945524 -0.011472817 -0.0036833143 0.00031955902 -334.62964 0 Loop time of 16.3756 on 1 procs for 539 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 = -334.626016877 -334.62964336 -334.62964336 Force two-norm initial, final = 0.911571 1.46954e-05 Force max component initial, final = 0.838523 1.37017e-05 Final line search alpha, max atom move = 1 1.37017e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.78 | 14.78 | 14.78 | 0.0 | 90.26 Neigh | 0.40411 | 0.40411 | 0.40411 | 0.0 | 2.47 Comm | 0.22167 | 0.22167 | 0.22167 | 0.0 | 1.35 Output | 0.016585 | 0.016585 | 0.016585 | 0.0 | 0.10 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.01 Other | | 0.9519 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46133 ave 46133 max 46133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46133 Ave neighs/atom = 397.698 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 : 652672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652672 -334.50165 -334.50165 160.72695 -189.62408 -146.86211 818.66703 -334.50165 0 652700 -334.50601 -334.50601 -8.4189807 -11.087328 -8.3636212 -5.8059931 -334.50601 0 652800 -334.5064 -334.5064 1.8734006 0.58588266 0.55713136 4.4771878 -334.5064 0 652900 -334.5064 -334.5064 1.4154066 1.5414539 0.23561876 2.4691472 -334.5064 0 653000 -334.5064 -334.5064 -0.055125105 0.028412148 -0.12725419 -0.066533279 -334.5064 0 653100 -334.5064 -334.5064 -0.0048723703 -0.0018017672 -0.0077196149 -0.0050957289 -334.5064 0 653200 -334.5064 -334.5064 -1.0851122e-05 3.181664e-05 6.3612352e-05 -0.00012798236 -334.5064 0 653293 -334.5064 -334.5064 5.8891317e-08 5.6737159e-08 5.0041172e-08 6.989562e-08 -334.5064 0 Loop time of 19.2205 on 1 procs for 621 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 = -334.501652148 -334.506401508 -334.506401508 Force two-norm initial, final = 1.0584 3.7441e-10 Force max component initial, final = 0.977573 8.48086e-11 Final line search alpha, max atom move = 1 8.48086e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.481 | 17.481 | 17.481 | 0.0 | 90.95 Neigh | 0.51511 | 0.51511 | 0.51511 | 0.0 | 2.68 Comm | 0.36471 | 0.36471 | 0.36471 | 0.0 | 1.90 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0014789 | 0.0014789 | 0.0014789 | 0.0 | 0.01 Other | | 0.8575 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46328 ave 46328 max 46328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46328 Ave neighs/atom = 399.379 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 : 653293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653293 -334.36988 -334.36988 174.35479 -255.24102 -113.65028 891.95566 -334.36988 0 653300 -334.37359 -334.37359 268.13055 450.84438 111.65913 241.88814 -334.37359 0 653400 -334.3753 -334.3753 -4.2194848 -0.45179459 0.35102341 -12.557683 -334.3753 0 653500 -334.37533 -334.37533 0.33136389 0.53930444 0.18257897 0.27220826 -334.37533 0 653600 -334.37533 -334.37533 0.10114269 0.034680969 0.5092068 -0.24045971 -334.37533 0 653700 -334.37533 -334.37533 -0.0022033235 -0.0027134786 -0.0011650796 -0.0027314124 -334.37533 0 653800 -334.37533 -334.37533 -0.00090372202 -0.0010542312 -0.00091247413 -0.00074446075 -334.37533 0 653900 -334.37533 -334.37533 8.1650543e-06 -3.8665238e-05 2.8419545e-05 3.4740855e-05 -334.37533 0 653969 -334.37533 -334.37533 2.2501691e-06 -4.3132854e-06 -1.4568318e-06 1.2520625e-05 -334.37533 0 Loop time of 20.4038 on 1 procs for 676 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 = -334.369884685 -334.375328755 -334.375328755 Force two-norm initial, final = 1.15818 1.69175e-08 Force max component initial, final = 1.06534 1.4951e-08 Final line search alpha, max atom move = 1 1.4951e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.265 | 18.265 | 18.265 | 0.0 | 89.52 Neigh | 0.61253 | 0.61253 | 0.61253 | 0.0 | 3.00 Comm | 0.3255 | 0.3255 | 0.3255 | 0.0 | 1.60 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0016026 | 0.0016026 | 0.0016026 | 0.0 | 0.01 Other | | 1.199 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46302 ave 46302 max 46302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46302 Ave neighs/atom = 399.155 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 : 653969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653969 -334.23807 -334.23807 178.31635 -289.23291 -84.514659 908.69662 -334.23807 0 654000 -334.24315 -334.24315 -74.909635 -142.37396 -27.484356 -54.870589 -334.24315 0 654100 -334.24356 -334.24356 -4.2608823 -5.2237512 3.3467422 -10.905638 -334.24356 0 654200 -334.24357 -334.24357 -4.384254 -4.3665406 -7.433055 -1.3531662 -334.24357 0 654300 -334.24357 -334.24357 -0.14561479 -0.24190602 -0.14935095 -0.045587407 -334.24357 0 654400 -334.24357 -334.24357 -0.092777506 -0.14590364 -0.15280606 0.02037718 -334.24357 0 654500 -334.24357 -334.24357 -0.012642337 -0.013068705 -0.017550442 -0.0073078656 -334.24357 0 654600 -334.24357 -334.24357 -0.023509365 -0.024432225 -0.01719552 -0.028900349 -334.24357 0 654700 -334.24357 -334.24357 -0.01551215 0.010135297 -0.033266612 -0.023405135 -334.24357 0 654740 -334.24357 -334.24357 0.0025441292 -0.0059153633 -0.0037002951 0.017248046 -334.24357 0 Loop time of 23.6062 on 1 procs for 771 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 = -334.238069183 -334.243574323 -334.243574323 Force two-norm initial, final = 1.18556 2.77445e-05 Force max component initial, final = 1.08564 2.06022e-05 Final line search alpha, max atom move = 1 2.06022e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.224 | 21.224 | 21.224 | 0.0 | 89.91 Neigh | 0.90797 | 0.90797 | 0.90797 | 0.0 | 3.85 Comm | 0.22695 | 0.22695 | 0.22695 | 0.0 | 0.96 Output | 0.017166 | 0.017166 | 0.017166 | 0.0 | 0.07 Modify | 0.042739 | 0.042739 | 0.042739 | 0.0 | 0.18 Other | | 1.188 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46226 ave 46226 max 46226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46226 Ave neighs/atom = 398.5 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654740 -334.21599 -334.21599 30.025046 -7.0903823 -79.845684 177.01121 -334.21599 0 654800 -334.21621 -334.21621 -1.3342992 0.80403267 -2.0056904 -2.8012397 -334.21621 0 654900 -334.21621 -334.21621 0.27317424 -0.47007372 -0.68729091 1.9768874 -334.21621 0 655000 -334.21622 -334.21622 0.015598622 -0.46823477 -0.047814512 0.56284515 -334.21622 0 655100 -334.21622 -334.21622 0.041276512 0.049783137 0.43059918 -0.35655278 -334.21622 0 655200 -334.21622 -334.21622 0.0004306546 0.00095395432 0.00064655183 -0.00030854234 -334.21622 0 655300 -334.21622 -334.21622 1.8178387e-05 2.0651903e-07 -4.177823e-06 5.8506464e-05 -334.21622 0 655400 -334.21622 -334.21622 -1.6371622e-06 -1.7075882e-06 -1.6319569e-06 -1.5719414e-06 -334.21622 0 655500 -334.21622 -334.21622 -4.343253e-09 -3.9992644e-09 -1.656994e-08 7.5394458e-09 -334.21622 0 655600 -334.21622 -334.21622 6.9127028e-10 1.3648184e-09 -1.0458049e-10 8.1357288e-10 -334.21622 0 655603 -334.21622 -334.21622 1.0064539e-09 -4.01187e-09 3.0442275e-09 3.9870043e-09 -334.21622 0 Loop time of 25.0296 on 1 procs for 863 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 = -334.215992778 -334.216215587 -334.216215587 Force two-norm initial, final = 0.240526 8.73895e-12 Force max component initial, final = 0.211541 4.79469e-12 Final line search alpha, max atom move = 1 4.79469e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.742 | 22.742 | 22.742 | 0.0 | 90.86 Neigh | 0.35932 | 0.35932 | 0.35932 | 0.0 | 1.44 Comm | 0.65338 | 0.65338 | 0.65338 | 0.0 | 2.61 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.001888 | 0.001888 | 0.001888 | 0.0 | 0.01 Other | | 1.273 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46226 ave 46226 max 46226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46226 Ave neighs/atom = 398.5 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655603 -334.08189 -334.08189 182.93707 -300.00303 -77.105815 925.92006 -334.08189 0 655700 -334.08725 -334.08725 -0.46238028 -30.846796 -8.6519583 38.111613 -334.08725 0 655800 -334.08726 -334.08726 -0.40136876 1.0274752 -0.39114278 -1.8404387 -334.08726 0 655900 -334.08727 -334.08727 0.28797932 1.2063513 0.28815811 -0.63057143 -334.08727 0 656000 -334.08727 -334.08727 -0.35169834 -0.95337366 -0.24649675 0.14477539 -334.08727 0 656100 -334.08727 -334.08727 -0.034355345 -0.022634821 -0.057096425 -0.023334788 -334.08727 0 656119 -334.08727 -334.08727 0.0023525678 0.001565878 0.0027997889 0.0026920365 -334.08727 0 Loop time of 15.3821 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.081894623 -334.087266036 -334.087266036 Force two-norm initial, final = 1.20689 5.65145e-06 Force max component initial, final = 1.10659 3.34696e-06 Final line search alpha, max atom move = 1 3.34696e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.484 | 13.484 | 13.484 | 0.0 | 87.66 Neigh | 0.72391 | 0.72391 | 0.72391 | 0.0 | 4.71 Comm | 0.3244 | 0.3244 | 0.3244 | 0.0 | 2.11 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.01 Other | | 0.8481 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46172 ave 46172 max 46172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46172 Ave neighs/atom = 398.034 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 : 656119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656119 -333.96495 -333.96495 163.66008 -294.59776 -54.770282 840.34829 -333.96495 0 656200 -333.96938 -333.96938 -5.1761094 -31.56105 -1.5351167 17.567838 -333.96938 0 656300 -333.96942 -333.96942 1.505644 0.11885023 2.2870606 2.1110213 -333.96942 0 656400 -333.96942 -333.96942 -0.41193955 -0.08479023 -0.68690682 -0.4641216 -333.96942 0 656500 -333.96942 -333.96942 0.0080595113 0.048096416 -0.035398395 0.011480512 -333.96942 0 656600 -333.96942 -333.96942 -0.0003352291 0.00070160049 -0.001514391 -0.00019289685 -333.96942 0 656683 -333.96942 -333.96942 2.381196e-05 8.278564e-06 5.2570736e-05 1.0586582e-05 -333.96942 0 Loop time of 16.5966 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.964949231 -333.969422888 -333.969422888 Force two-norm initial, final = 1.10328 1.06381e-07 Force max component initial, final = 1.00463 6.2862e-08 Final line search alpha, max atom move = 1 6.2862e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.874 | 14.874 | 14.874 | 0.0 | 89.62 Neigh | 0.75656 | 0.75656 | 0.75656 | 0.0 | 4.56 Comm | 0.42796 | 0.42796 | 0.42796 | 0.0 | 2.58 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.01 Other | | 0.5369 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46149 ave 46149 max 46149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46149 Ave neighs/atom = 397.836 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 : 656683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656683 -333.86288 -333.86288 140.89566 -274.66642 -39.87857 737.23198 -333.86288 0 656700 -333.86586 -333.86586 -44.628035 -19.85937 -33.413141 -80.611595 -333.86586 0 656800 -333.86626 -333.86626 4.8180751 5.7316577 -3.4992168 12.221785 -333.86626 0 656900 -333.86626 -333.86626 -1.2241613 0.43260513 -2.1059127 -1.9991764 -333.86626 0 657000 -333.86627 -333.86627 0.36865547 0.63209341 0.14267343 0.33119957 -333.86627 0 657100 -333.86627 -333.86627 0.11682046 0.14432024 -0.21946537 0.4256065 -333.86627 0 657200 -333.86627 -333.86627 -0.00046294977 -0.00025252753 -0.0006371273 -0.00049919448 -333.86627 0 657300 -333.86627 -333.86627 2.0249423e-05 3.0729361e-05 5.5403564e-05 -2.5384657e-05 -333.86627 0 657400 -333.86627 -333.86627 6.6241861e-09 -9.3661245e-10 1.0621585e-07 -8.5406677e-08 -333.86627 0 657500 -333.86627 -333.86627 7.976192e-08 1.0568011e-07 5.0912657e-08 8.2692991e-08 -333.86627 0 657549 -333.86627 -333.86627 -3.190705e-09 4.85487e-09 -6.9895216e-09 -7.4374634e-09 -333.86627 0 Loop time of 24.6588 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 = -333.862875571 -333.866265594 -333.866265594 Force two-norm initial, final = 0.97394 1.48395e-11 Force max component initial, final = 0.881614 8.89294e-12 Final line search alpha, max atom move = 1 8.89294e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.362 | 22.362 | 22.362 | 0.0 | 90.69 Neigh | 0.62176 | 0.62176 | 0.62176 | 0.0 | 2.52 Comm | 0.4839 | 0.4839 | 0.4839 | 0.0 | 1.96 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.022224 | 0.022224 | 0.022224 | 0.0 | 0.09 Other | | 1.169 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46101 ave 46101 max 46101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46101 Ave neighs/atom = 397.422 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 : 657549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657549 -333.778 -333.778 123.0874 -235.84642 -19.509173 624.6178 -333.778 0 657600 -333.78031 -333.78031 3.9130262 18.823328 -8.5391468 1.4548979 -333.78031 0 657700 -333.78037 -333.78037 1.4575987 -0.12705409 3.9808688 0.51898148 -333.78037 0 657800 -333.78037 -333.78037 -0.87592205 -1.8631125 -1.1058012 0.34114759 -333.78037 0 657900 -333.78037 -333.78037 -0.022355815 0.018396159 0.0055722034 -0.091035808 -333.78037 0 658000 -333.78037 -333.78037 -0.00027950607 -1.8887749e-05 -0.00014756898 -0.00067206149 -333.78037 0 658100 -333.78037 -333.78037 -2.8216904e-05 -0.00010105102 -0.00012928659 0.0001456869 -333.78037 0 658200 -333.78037 -333.78037 -5.4177273e-07 -6.534184e-07 -4.8793043e-07 -4.8396936e-07 -333.78037 0 658300 -333.78037 -333.78037 5.0322015e-07 3.5185188e-07 6.3864324e-08 1.0939442e-06 -333.78037 0 658354 -333.78037 -333.78037 -2.6428221e-09 -1.0416489e-08 1.9981173e-08 -1.7493151e-08 -333.78037 0 Loop time of 22.9546 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 = -333.778003111 -333.780372927 -333.780372927 Force two-norm initial, final = 0.825205 3.48573e-11 Force max component initial, final = 0.747133 2.39039e-11 Final line search alpha, max atom move = 1 2.39039e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.083 | 21.083 | 21.083 | 0.0 | 91.85 Neigh | 0.39121 | 0.39121 | 0.39121 | 0.0 | 1.70 Comm | 0.43268 | 0.43268 | 0.43268 | 0.0 | 1.88 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0017126 | 0.0017126 | 0.0017126 | 0.0 | 0.01 Other | | 1.046 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7470 ave 7470 max 7470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46104 ave 46104 max 46104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46104 Ave neighs/atom = 397.448 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658354 -333.71188 -333.71188 89.575623 -193.82775 -21.01598 483.57059 -333.71188 0 658400 -333.71327 -333.71327 6.169105 9.7758406 4.5120482 4.2194263 -333.71327 0 658500 -333.71331 -333.71331 -0.033553693 -0.20809942 0.21007993 -0.1026416 -333.71331 0 658600 -333.71331 -333.71331 -0.059786508 0.1055375 -0.29797267 0.013075647 -333.71331 0 658700 -333.71331 -333.71331 -0.017498602 -0.019873046 -0.0073041557 -0.025318603 -333.71331 0 658800 -333.71331 -333.71331 5.4904032e-05 0.00061913555 0.00078481357 -0.001239237 -333.71331 0 658833 -333.71331 -333.71331 -0.00014976354 -0.00013374264 -0.00017269112 -0.00014285688 -333.71331 0 Loop time of 13.7883 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 = -333.711884725 -333.713312082 -333.713312082 Force two-norm initial, final = 0.644031 4.69011e-07 Force max component initial, final = 0.578544 2.06631e-07 Final line search alpha, max atom move = 1 2.06631e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.591 | 12.591 | 12.591 | 0.0 | 91.32 Neigh | 0.31519 | 0.31519 | 0.31519 | 0.0 | 2.29 Comm | 0.22203 | 0.22203 | 0.22203 | 0.0 | 1.61 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.021322 | 0.021322 | 0.021322 | 0.0 | 0.15 Other | | 0.6383 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46080 ave 46080 max 46080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46080 Ave neighs/atom = 397.241 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 : 658833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658833 -333.66571 -333.66571 62.679006 -140.16615 -10.01157 338.21474 -333.66571 0 658900 -333.66641 -333.66641 -11.643821 -17.551127 -0.47599748 -16.904338 -333.66641 0 659000 -333.66642 -333.66642 -0.70279518 -0.80554189 -1.1073357 -0.19550795 -333.66642 0 659100 -333.66642 -333.66642 0.18203499 1.0831515 -0.39429356 -0.14275301 -333.66642 0 659200 -333.66642 -333.66642 0.99730653 0.46303287 2.1975107 0.33137604 -333.66642 0 659300 -333.66642 -333.66642 0.00061767513 -0.00093857435 9.7563731e-06 0.0027818434 -333.66642 0 659400 -333.66642 -333.66642 0.00031044398 0.00046640664 -0.00035707366 0.00082199897 -333.66642 0 659500 -333.66642 -333.66642 6.345851e-07 8.2333054e-07 3.951397e-06 -2.8709722e-06 -333.66642 0 659600 -333.66642 -333.66642 -1.4534649e-07 -9.0873516e-08 -2.3938072e-07 -1.0578522e-07 -333.66642 0 659671 -333.66642 -333.66642 -4.3441831e-08 -1.8767156e-07 -2.0278832e-08 7.7624898e-08 -333.66642 0 Loop time of 23.8906 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 = -333.665714228 -333.666418897 -333.666418897 Force two-norm initial, final = 0.452304 2.46285e-10 Force max component initial, final = 0.404705 2.24614e-10 Final line search alpha, max atom move = 1 2.24614e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.663 | 21.663 | 21.663 | 0.0 | 90.68 Neigh | 0.44347 | 0.44347 | 0.44347 | 0.0 | 1.86 Comm | 0.46415 | 0.46415 | 0.46415 | 0.0 | 1.94 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.0018024 | 0.0018024 | 0.0018024 | 0.0 | 0.01 Other | | 1.318 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 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 : 659671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659671 -333.64037 -333.64037 37.851546 -77.157726 1.884897 188.82747 -333.64037 0 659700 -333.64058 -333.64058 -2.2055121 -4.4138208 4.6689469 -6.8716623 -333.64058 0 659800 -333.64059 -333.64059 2.4292063 3.0856271 5.7804496 -1.5784579 -333.64059 0 659900 -333.6406 -333.6406 -0.10228648 -0.28434079 -0.77460467 0.752086 -333.6406 0 660000 -333.6406 -333.6406 0.12106845 0.57085042 0.50016078 -0.70780586 -333.6406 0 660100 -333.6406 -333.6406 -0.054898648 -0.051316129 -0.05435996 -0.059019856 -333.6406 0 660175 -333.6406 -333.6406 -0.0038870337 0.0038997112 -0.015447981 -0.00011283093 -333.6406 0 Loop time of 14.4016 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 = -333.640370615 -333.6405964 -333.6405964 Force two-norm initial, final = 0.252036 1.96105e-05 Force max component initial, final = 0.225977 1.84879e-05 Final line search alpha, max atom move = 1 1.84879e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.092 | 13.092 | 13.092 | 0.0 | 90.91 Neigh | 0.44444 | 0.44444 | 0.44444 | 0.0 | 3.09 Comm | 0.21556 | 0.21556 | 0.21556 | 0.0 | 1.50 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.01 Other | | 0.648 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46096 ave 46096 max 46096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46096 Ave neighs/atom = 397.379 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 : 660175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660175 -333.63622 -333.63622 4.0792775 -17.325736 3.8507989 25.71277 -333.63622 0 660200 -333.63623 -333.63623 -0.39674573 1.6430517 0.30576709 -3.1390559 -333.63623 0 660300 -333.63624 -333.63624 -0.31376029 -1.2534408 -0.30710338 0.6192633 -333.63624 0 660400 -333.63624 -333.63624 -0.23540649 0.47768085 -0.28434865 -0.89955166 -333.63624 0 660500 -333.63624 -333.63624 -0.16793742 -0.76508816 -0.17442456 0.43570045 -333.63624 0 660600 -333.63624 -333.63624 0.057601814 0.069014266 0.12974494 -0.025953761 -333.63624 0 660700 -333.63624 -333.63624 -0.0024165228 -0.0033199808 -0.0028061988 -0.0011233888 -333.63624 0 660800 -333.63624 -333.63624 0.00067469266 0.00017172831 0.00014502961 0.0017073201 -333.63624 0 660801 -333.63624 -333.63624 5.7042766e-06 5.5978305e-05 -2.6003886e-05 -1.286159e-05 -333.63624 0 Loop time of 17.5752 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.636217993 -333.636237465 -333.636237465 Force two-norm initial, final = 0.0414499 2.0344e-07 Force max component initial, final = 0.0307736 6.69975e-08 Final line search alpha, max atom move = 1 6.69975e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.25 | 16.25 | 16.25 | 0.0 | 92.46 Neigh | 0.089417 | 0.089417 | 0.089417 | 0.0 | 0.51 Comm | 0.28416 | 0.28416 | 0.28416 | 0.0 | 1.62 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.017673 | 0.017673 | 0.017673 | 0.0 | 0.10 Other | | 0.9337 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 660801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660801 -333.65323 -333.65323 -22.388365 51.083288 3.4703964 -121.71878 -333.65323 0 660900 -333.65333 -333.65333 -0.59316423 2.2543586 -3.8021033 -0.23174802 -333.65333 0 661000 -333.65333 -333.65333 -0.19408279 -1.7455657 1.6133143 -0.44999693 -333.65333 0 661100 -333.65333 -333.65333 0.47797643 0.77282472 -0.18878656 0.84989112 -333.65333 0 661200 -333.65333 -333.65333 0.021443819 -0.067275354 0.013595958 0.11801085 -333.65333 0 661300 -333.65333 -333.65333 0.00046213305 -0.00016494769 0.00066885647 0.00088249038 -333.65333 0 661400 -333.65333 -333.65333 8.4451317e-06 -2.5582948e-05 -2.8983183e-06 5.3816661e-05 -333.65333 0 661458 -333.65333 -333.65333 3.5211984e-06 4.3431018e-06 6.6960137e-06 -4.7552043e-07 -333.65333 0 Loop time of 18.5228 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 = -333.653226146 -333.653328334 -333.653328334 Force two-norm initial, final = 0.163581 1.50149e-08 Force max component initial, final = 0.145677 8.01378e-09 Final line search alpha, max atom move = 1 8.01378e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.094 | 17.094 | 17.094 | 0.0 | 92.29 Neigh | 0.3491 | 0.3491 | 0.3491 | 0.0 | 1.88 Comm | 0.25157 | 0.25157 | 0.25157 | 0.0 | 1.36 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 0.01 Other | | 0.8261 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7472 ave 7472 max 7472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 397.69 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 : 661458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661458 -333.69121 -333.69121 -53.437765 99.795827 13.454301 -273.56342 -333.69121 0 661500 -333.69164 -333.69164 0.13331217 8.8154294 -5.8582488 -2.557244 -333.69164 0 661600 -333.69167 -333.69167 0.047591003 -0.24641877 0.38178679 0.007404992 -333.69167 0 661700 -333.69168 -333.69168 -0.089107204 0.07960688 -0.069603054 -0.27732544 -333.69168 0 661800 -333.69168 -333.69168 -0.0071301736 -0.017840759 -0.0038732053 0.00032344371 -333.69168 0 661900 -333.69168 -333.69168 -2.3170068e-05 -2.5851627e-05 -1.1977757e-05 -3.1680819e-05 -333.69168 0 662000 -333.69168 -333.69168 2.2322725e-08 1.2159231e-07 7.3293383e-08 -1.2791752e-07 -333.69168 0 662100 -333.69168 -333.69168 1.0318457e-09 7.4923582e-09 1.9014848e-09 -6.2983058e-09 -333.69168 0 662134 -333.69168 -333.69168 -4.3078807e-10 1.1829382e-10 -1.0114173e-09 -3.9924076e-10 -333.69168 0 Loop time of 19.2272 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 = -333.691207996 -333.691675064 -333.691675064 Force two-norm initial, final = 0.360244 1.98882e-12 Force max component initial, final = 0.327396 1.21036e-12 Final line search alpha, max atom move = 1 1.21036e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.755 | 17.755 | 17.755 | 0.0 | 92.34 Neigh | 0.25274 | 0.25274 | 0.25274 | 0.0 | 1.31 Comm | 0.40163 | 0.40163 | 0.40163 | 0.0 | 2.09 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.021893 | 0.021893 | 0.021893 | 0.0 | 0.11 Other | | 0.7957 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46137 ave 46137 max 46137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46137 Ave neighs/atom = 397.733 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 : 662134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662134 -333.74959 -333.74959 -79.780069 160.19246 15.512984 -415.04565 -333.74959 0 662200 -333.75065 -333.75065 -5.2099743 1.0308124 22.278912 -38.939647 -333.75065 0 662300 -333.75068 -333.75068 1.4009118 0.21866446 2.2310252 1.7530456 -333.75068 0 662400 -333.75068 -333.75068 0.28921018 0.64711256 2.2366191 -2.0161011 -333.75068 0 662500 -333.75068 -333.75068 -0.015021296 -0.074905447 -0.34359286 0.37343442 -333.75068 0 662600 -333.75068 -333.75068 0.19288011 0.20817011 0.37106569 -0.00059545981 -333.75068 0 662700 -333.75068 -333.75068 -0.0083699221 -0.025339778 -0.02734721 0.027577222 -333.75068 0 662800 -333.75068 -333.75068 -0.025700386 -0.015070184 -0.021168641 -0.040862334 -333.75068 0 662900 -333.75068 -333.75068 -0.005744041 -0.0059823011 -0.0053628313 -0.0058869906 -333.75068 0 663000 -333.75068 -333.75068 -3.356114e-08 -3.9660173e-07 -5.3535349e-07 8.312718e-07 -333.75068 0 663011 -333.75068 -333.75068 1.2547996e-08 -1.3733346e-07 1.3734908e-07 3.7628377e-08 -333.75068 0 Loop time of 24.8743 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 = -333.749587238 -333.750677287 -333.750677287 Force two-norm initial, final = 0.549785 3.74477e-10 Force max component initial, final = 0.496671 1.64343e-10 Final line search alpha, max atom move = 1 1.64343e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.889 | 22.889 | 22.889 | 0.0 | 92.02 Neigh | 0.42219 | 0.42219 | 0.42219 | 0.0 | 1.70 Comm | 0.44216 | 0.44216 | 0.44216 | 0.0 | 1.78 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.0018427 | 0.0018427 | 0.0018427 | 0.0 | 0.01 Other | | 1.118 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46126 ave 46126 max 46126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46126 Ave neighs/atom = 397.638 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 : 663011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663011 -333.82737 -333.82737 -99.048556 211.78609 25.67302 -534.60478 -333.82737 0 663100 -333.82923 -333.82923 -1.4825131 -3.8438507 -2.2919426 1.688254 -333.82923 0 663200 -333.82925 -333.82925 0.53615412 1.5935563 -1.3813139 1.39622 -333.82925 0 663300 -333.82925 -333.82925 0.32886353 0.38104805 0.11993997 0.48560257 -333.82925 0 663400 -333.82925 -333.82925 -0.072545205 0.047090759 -0.068022579 -0.19670379 -333.82925 0 663428 -333.82925 -333.82925 -0.0075348874 -0.014429962 -0.052662459 0.044487758 -333.82925 0 Loop time of 12.3884 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.827369677 -333.829248011 -333.829248011 Force two-norm initial, final = 0.711547 8.64801e-05 Force max component initial, final = 0.639645 6.30014e-05 Final line search alpha, max atom move = 1 6.30014e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.013 | 11.013 | 11.013 | 0.0 | 88.90 Neigh | 0.67224 | 0.67224 | 0.67224 | 0.0 | 5.43 Comm | 0.19583 | 0.19583 | 0.19583 | 0.0 | 1.58 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.01 Other | | 0.5065 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46093 ave 46093 max 46093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46093 Ave neighs/atom = 397.353 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 : 663428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663428 -333.92319 -333.92319 -126.63791 242.99493 32.515281 -655.42395 -333.92319 0 663500 -333.92589 -333.92589 -7.4755738 -23.18979 13.686793 -12.923725 -333.92589 0 663600 -333.92602 -333.92602 4.7949789 3.184182 2.9866999 8.2140548 -333.92602 0 663700 -333.92603 -333.92603 0.35262657 1.6887698 -1.3783634 0.74747334 -333.92603 0 663800 -333.92603 -333.92603 -0.024949724 0.21722359 -0.50363636 0.2115636 -333.92603 0 663900 -333.92603 -333.92603 0.03446368 0.1208934 0.0032277993 -0.020730157 -333.92603 0 664000 -333.92603 -333.92603 0.008229819 0.0087141346 0.012355089 0.0036202336 -333.92603 0 664100 -333.92603 -333.92603 0.016551393 0.019934698 0.0072348381 0.022484642 -333.92603 0 664200 -333.92603 -333.92603 3.1583739e-06 -1.4645136e-06 9.6549458e-07 9.9741409e-06 -333.92603 0 664203 -333.92603 -333.92603 -2.7893261e-06 -1.0429929e-05 5.6847885e-06 -3.6228381e-06 -333.92603 0 Loop time of 22.6584 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 = -333.923192032 -333.926026738 -333.926026738 Force two-norm initial, final = 0.865009 3.96455e-08 Force max component initial, final = 0.784055 1.24718e-08 Final line search alpha, max atom move = 1 1.24718e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.387 | 20.387 | 20.387 | 0.0 | 89.97 Neigh | 0.7971 | 0.7971 | 0.7971 | 0.0 | 3.52 Comm | 0.33841 | 0.33841 | 0.33841 | 0.0 | 1.49 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0016885 | 0.0016885 | 0.0016885 | 0.0 | 0.01 Other | | 1.134 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 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 : 664203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664203 -334.03467 -334.03467 -139.86985 282.75963 47.724253 -750.09344 -334.03467 0 664300 -334.0384 -334.0384 8.6840613 12.179118 3.551664 10.321401 -334.0384 0 664400 -334.0385 -334.0385 3.3957654 4.2528732 2.8026929 3.13173 -334.0385 0 664500 -334.03851 -334.03851 -4.0895767 -2.4449383 -5.2393318 -4.5844601 -334.03851 0 664600 -334.03851 -334.03851 0.29415283 0.20633731 -0.096133889 0.77225507 -334.03851 0 664700 -334.03851 -334.03851 0.014443752 -0.026638408 0.028564312 0.041405352 -334.03851 0 664800 -334.03851 -334.03851 0.0008182195 0.00099133385 0.00086902878 0.00059429589 -334.03851 0 664900 -334.03851 -334.03851 0.00053712971 0.0010690853 0.00012686094 0.00041544292 -334.03851 0 664989 -334.03851 -334.03851 -1.7753276e-08 -8.3389257e-09 -2.7075166e-08 -1.7845736e-08 -334.03851 0 Loop time of 23.1198 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 = -334.034667336 -334.038510139 -334.038510139 Force two-norm initial, final = 0.99262 5.6655e-11 Force max component initial, final = 0.897098 3.23747e-11 Final line search alpha, max atom move = 1 3.23747e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.417 | 20.417 | 20.417 | 0.0 | 88.31 Neigh | 1.0532 | 1.0532 | 1.0532 | 0.0 | 4.56 Comm | 0.51975 | 0.51975 | 0.51975 | 0.0 | 2.25 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.022028 | 0.022028 | 0.022028 | 0.0 | 0.10 Other | | 1.107 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7457 ave 7457 max 7457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46114 ave 46114 max 46114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46114 Ave neighs/atom = 397.534 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664989 -334.15904 -334.15904 -154.52564 296.44453 59.280472 -819.30194 -334.15904 0 665000 -334.1625 -334.1625 84.00924 1.3441928 185.3507 65.33283 -334.1625 0 665100 -334.16364 -334.16364 -0.84238295 7.3730946 3.4048584 -13.305102 -334.16364 0 665200 -334.16371 -334.16371 0.93641951 2.7719692 0.35637884 -0.31908947 -334.16371 0 665300 -334.16371 -334.16371 -0.24706208 -0.95440325 -0.32686847 0.54008547 -334.16371 0 665400 -334.16371 -334.16371 -0.59048409 -0.7207388 -0.62269231 -0.42802117 -334.16371 0 665500 -334.16371 -334.16371 -0.016050188 -0.059019764 0.065225598 -0.0543564 -334.16371 0 665600 -334.16371 -334.16371 0.0058389912 -0.00030716675 0.026651721 -0.0088275809 -334.16371 0 665700 -334.16371 -334.16371 -0.01336296 0.015002999 -0.039692845 -0.015399033 -334.16371 0 665800 -334.16371 -334.16371 -3.5887583e-05 -3.8847999e-05 -3.9729978e-05 -2.9084773e-05 -334.16371 0 665900 -334.16371 -334.16371 -6.8648171e-09 -9.9717646e-09 -8.0086872e-09 -2.6139996e-09 -334.16371 0 665904 -334.16371 -334.16371 -1.6603871e-08 -1.7686441e-08 -1.8023411e-08 -1.4101761e-08 -334.16371 0 Loop time of 26.5291 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 = -334.159036005 -334.163709271 -334.163709271 Force two-norm initial, final = 1.08013 4.77603e-11 Force max component initial, final = 0.979603 2.15453e-11 Final line search alpha, max atom move = 1 2.15453e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.946 | 23.946 | 23.946 | 0.0 | 90.26 Neigh | 0.84653 | 0.84653 | 0.84653 | 0.0 | 3.19 Comm | 0.43912 | 0.43912 | 0.43912 | 0.0 | 1.66 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.0020113 | 0.0020113 | 0.0020113 | 0.0 | 0.01 Other | | 1.295 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46144 ave 46144 max 46144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46144 Ave neighs/atom = 397.793 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 : 665904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665904 -334.29195 -334.29195 -177.11077 273.42601 83.972304 -888.73062 -334.29195 0 666000 -334.29718 -334.29718 -45.184286 -56.060239 -13.442877 -66.049742 -334.29718 0 666100 -334.29739 -334.29739 1.224962 1.5130583 -0.60828068 2.7701083 -334.29739 0 666200 -334.29739 -334.29739 -0.047538163 -0.0057520065 0.028802501 -0.16566498 -334.29739 0 666300 -334.29739 -334.29739 0.0007880146 0.0041044463 0.0052763203 -0.0070167229 -334.29739 0 666391 -334.29739 -334.29739 -7.5415287e-05 -0.00010299175 -5.7323484e-05 -6.5930621e-05 -334.29739 0 Loop time of 14.9572 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.291951482 -334.297394039 -334.297394039 Force two-norm initial, final = 1.15392 2.12437e-07 Force max component initial, final = 1.06232 1.23039e-07 Final line search alpha, max atom move = 1 1.23039e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.758 | 12.758 | 12.758 | 0.0 | 85.30 Neigh | 1.0828 | 1.0828 | 1.0828 | 0.0 | 7.24 Comm | 0.2074 | 0.2074 | 0.2074 | 0.0 | 1.39 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.01 Other | | 0.9075 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46196 ave 46196 max 46196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46196 Ave neighs/atom = 398.241 Neighbor list builds = 124 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 : 666391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666391 -334.42871 -334.42871 -159.5511 266.88488 115.61803 -861.15621 -334.42871 0 666400 -334.43249 -334.43249 -311.69326 -130.40528 -385.6376 -419.03691 -334.43249 0 666500 -334.43413 -334.43413 -26.03254 -26.351065 -18.447209 -33.299346 -334.43413 0 666600 -334.43422 -334.43422 1.6211079 -2.6548275 3.1958402 4.3223111 -334.43422 0 666700 -334.43423 -334.43423 1.2462688 -0.23367016 1.4660126 2.506464 -334.43423 0 666800 -334.43423 -334.43423 0.012166121 0.0049603387 -0.0089855919 0.040523617 -334.43423 0 666900 -334.43423 -334.43423 0.029291933 0.033030298 0.014704253 0.040141247 -334.43423 0 667000 -334.43423 -334.43423 0.0021147563 0.0013384891 0.0020020148 0.0030037651 -334.43423 0 667100 -334.43423 -334.43423 2.0753281e-07 -8.4475127e-06 1.0166785e-05 -1.0966739e-06 -334.43423 0 667200 -334.43423 -334.43423 -9.0481324e-09 4.2236824e-08 -4.6941084e-08 -2.2440137e-08 -334.43423 0 667300 -334.43423 -334.43423 -7.7759042e-09 -8.4971878e-09 -7.7193724e-09 -7.1111525e-09 -334.43423 0 667400 -334.43423 -334.43423 -8.685468e-09 2.5763656e-09 -1.7289345e-08 -1.1343425e-08 -334.43423 0 667458 -334.43423 -334.43423 3.5742587e-09 -5.0508044e-09 8.8999566e-09 6.8736239e-09 -334.43423 0 Loop time of 31.3455 on 1 procs for 1067 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.428706172 -334.434225408 -334.434225408 Force two-norm initial, final = 1.12591 1.56626e-11 Force max component initial, final = 1.02904 1.06322e-11 Final line search alpha, max atom move = 1 1.06322e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.234 | 28.234 | 28.234 | 0.0 | 90.08 Neigh | 0.97702 | 0.97702 | 0.97702 | 0.0 | 3.12 Comm | 0.71215 | 0.71215 | 0.71215 | 0.0 | 2.27 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.00 Modify | 0.038886 | 0.038886 | 0.038886 | 0.0 | 0.12 Other | | 1.382 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46233 ave 46233 max 46233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46233 Ave neighs/atom = 398.56 Neighbor list builds = 154 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667458 -334.56225 -334.56225 -161.06927 204.99333 145.59896 -833.8001 -334.56225 0 667500 -334.56701 -334.56701 25.915627 21.310063 15.613763 40.823054 -334.56701 0 667600 -334.56744 -334.56744 0.61860824 -14.856988 10.31149 6.4013223 -334.56744 0 667700 -334.56746 -334.56746 0.7935808 -0.23107827 1.2622478 1.3495729 -334.56746 0 667800 -334.56746 -334.56746 -0.0029116234 -0.015848737 0.0079852359 -0.00087136919 -334.56746 0 667900 -334.56746 -334.56746 6.7544756e-05 7.8912219e-05 7.4066605e-05 4.9655444e-05 -334.56746 0 667943 -334.56746 -334.56746 -1.2637739e-06 -5.5520013e-07 -2.4292745e-06 -8.0684711e-07 -334.56746 0 Loop time of 14.6621 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 = -334.562248311 -334.5674642 -334.5674642 Force two-norm initial, final = 1.0794 1.84142e-08 Force max component initial, final = 0.996068 3.92742e-09 Final line search alpha, max atom move = 1 3.92742e-09 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.722 | 12.722 | 12.722 | 0.0 | 86.77 Neigh | 0.86803 | 0.86803 | 0.86803 | 0.0 | 5.92 Comm | 0.31154 | 0.31154 | 0.31154 | 0.0 | 2.12 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.041851 | 0.041851 | 0.041851 | 0.0 | 0.29 Other | | 0.7183 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46045 ave 46045 max 46045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46045 Ave neighs/atom = 396.94 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 : 667943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667943 -334.68516 -334.68516 -146.64218 139.86107 176.39716 -756.18476 -334.68516 0 668000 -334.68943 -334.68943 -37.100606 -13.524883 13.881729 -111.65866 -334.68943 0 668100 -334.68957 -334.68957 1.2958787 1.6951082 -0.17315215 2.36568 -334.68957 0 668200 -334.68957 -334.68957 -0.38978807 -0.99053968 -1.1637916 0.98496711 -334.68957 0 668300 -334.68957 -334.68957 1.3084244 0.09098527 2.5698594 1.2644286 -334.68957 0 668400 -334.68957 -334.68957 0.00056711989 -0.0095762057 0.011689267 -0.00041170132 -334.68957 0 668500 -334.68957 -334.68957 -0.095433359 0.012367441 -0.18366981 -0.1149977 -334.68957 0 668600 -334.68957 -334.68957 5.0016256e-05 -0.0022073233 0.0008401056 0.0015172665 -334.68957 0 668610 -334.68957 -334.68957 0.0023849872 -0.025535499 0.018555939 0.014134521 -334.68957 0 Loop time of 19.3688 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 = -334.685162433 -334.689569483 -334.689569483 Force two-norm initial, final = 0.978317 4.21631e-05 Force max component initial, final = 0.903114 3.04847e-05 Final line search alpha, max atom move = 1 3.04847e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.704 | 17.704 | 17.704 | 0.0 | 91.40 Neigh | 0.47982 | 0.47982 | 0.47982 | 0.0 | 2.48 Comm | 0.2768 | 0.2768 | 0.2768 | 0.0 | 1.43 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0014582 | 0.0014582 | 0.0014582 | 0.0 | 0.01 Other | | 0.9068 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46046 ave 46046 max 46046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46046 Ave neighs/atom = 396.948 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 : 668610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668610 -334.79012 -334.79012 -124.1405 50.459615 213.16543 -636.04654 -334.79012 0 668700 -334.79325 -334.79325 11.284934 1.6582344 11.304217 20.892349 -334.79325 0 668800 -334.79332 -334.79332 1.7916317 1.634088 0.78829686 2.9525103 -334.79332 0 668900 -334.79332 -334.79332 -0.75243354 -0.51512257 -0.15676102 -1.585417 -334.79332 0 669000 -334.79332 -334.79332 -0.26110407 -0.53193053 -0.22294856 -0.028433114 -334.79332 0 669100 -334.79332 -334.79332 -0.065650809 -0.060625783 -0.074818934 -0.061507709 -334.79332 0 669200 -334.79332 -334.79332 -0.0047071143 -0.0041161184 -0.004736085 -0.0052691395 -334.79332 0 669300 -334.79332 -334.79332 -0.00027880223 0.00082423925 -0.0019543597 0.00029371371 -334.79332 0 669400 -334.79332 -334.79332 -5.8656562e-06 -6.3332749e-06 -5.6314095e-06 -5.6322843e-06 -334.79332 0 669500 -334.79332 -334.79332 -1.4851604e-09 -6.1737942e-08 2.0130142e-08 3.7152319e-08 -334.79332 0 669574 -334.79332 -334.79332 -4.9393255e-09 -7.8253569e-09 -7.8615208e-09 8.6890131e-10 -334.79332 0 Loop time of 28.426 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.790119628 -334.793323768 -334.793323768 Force two-norm initial, final = 0.833783 1.60011e-11 Force max component initial, final = 0.759457 9.38386e-12 Final line search alpha, max atom move = 1 9.38386e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.868 | 24.868 | 24.868 | 0.0 | 87.48 Neigh | 1.4905 | 1.4905 | 1.4905 | 0.0 | 5.24 Comm | 0.48921 | 0.48921 | 0.48921 | 0.0 | 1.72 Output | 0.020804 | 0.020804 | 0.020804 | 0.0 | 0.07 Modify | 0.063257 | 0.063257 | 0.063257 | 0.0 | 0.22 Other | | 1.494 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 Neighbor list builds = 157 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 : 669574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669574 -334.8706 -334.8706 -92.744598 -47.854263 249.76875 -480.14828 -334.8706 0 669600 -334.87218 -334.87218 16.82954 58.133826 30.667327 -38.312535 -334.87218 0 669700 -334.87245 -334.87245 9.582714 8.9879662 19.721386 0.038789486 -334.87245 0 669800 -334.87249 -334.87249 -2.3743018 -2.9562362 -3.0232435 -1.1434258 -334.87249 0 669900 -334.87249 -334.87249 0.25128777 -0.91847349 0.47219964 1.2001371 -334.87249 0 670000 -334.87249 -334.87249 -0.35001615 -0.88042684 -0.78910558 0.61948398 -334.87249 0 670100 -334.87249 -334.87249 -0.0037823533 -0.0019372137 4.2198127e-05 -0.0094520444 -334.87249 0 670200 -334.87249 -334.87249 0.0015929984 0.0018172077 -0.0019015531 0.0048633406 -334.87249 0 670294 -334.87249 -334.87249 0.0011223731 0.00039843578 1.8613788e-05 0.0029500698 -334.87249 0 Loop time of 21.4476 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 = -334.870600874 -334.872491961 -334.872491961 Force two-norm initial, final = 0.670874 3.59077e-06 Force max component initial, final = 0.573202 3.52244e-06 Final line search alpha, max atom move = 1 3.52244e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.809 | 18.809 | 18.809 | 0.0 | 87.70 Neigh | 1.2386 | 1.2386 | 1.2386 | 0.0 | 5.77 Comm | 0.42969 | 0.42969 | 0.42969 | 0.0 | 2.00 Output | 0.020649 | 0.020649 | 0.020649 | 0.0 | 0.10 Modify | 0.021925 | 0.021925 | 0.021925 | 0.0 | 0.10 Other | | 0.9279 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 Neighbor list builds = 130 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670294 -334.92242 -334.92242 -63.755857 -154.64644 271.765 -308.38614 -334.92242 0 670300 -334.92296 -334.92296 -45.445901 -3.1129435 -46.647766 -86.576994 -334.92296 0 670400 -334.92325 -334.92325 1.8888627 1.8869504 1.4531193 2.3265183 -334.92325 0 670500 -334.92326 -334.92326 -0.65348961 -1.1454408 -0.51767413 -0.29735391 -334.92326 0 670600 -334.92326 -334.92326 -0.49517154 -0.31858705 -0.35932117 -0.80760641 -334.92326 0 670700 -334.92326 -334.92326 -0.084343972 -0.10818461 -0.028133553 -0.11671375 -334.92326 0 670800 -334.92326 -334.92326 0.0028615612 -0.0057271766 0.0026523653 0.011659495 -334.92326 0 670817 -334.92326 -334.92326 -0.012504536 -0.017083352 -0.0069237847 -0.013506472 -334.92326 0 Loop time of 15.0025 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 = -334.922415786 -334.923256807 -334.923256807 Force two-norm initial, final = 0.535849 2.79282e-05 Force max component initial, final = 0.368103 2.03924e-05 Final line search alpha, max atom move = 1 2.03924e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.729 | 13.729 | 13.729 | 0.0 | 91.51 Neigh | 0.36713 | 0.36713 | 0.36713 | 0.0 | 2.45 Comm | 0.31909 | 0.31909 | 0.31909 | 0.0 | 2.13 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.01 Other | | 0.5858 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 Neighbor list builds = 47 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670817 -334.94474 -334.94474 -28.779642 -247.14304 289.84218 -129.03806 -334.94474 0 670900 -334.94497 -334.94497 -7.0609105 -2.3866319 -13.882341 -4.9137581 -334.94497 0 671000 -334.94498 -334.94498 0.029139141 0.016198109 -0.10975332 0.18097264 -334.94498 0 671100 -334.94498 -334.94498 0.090605761 0.07913553 -0.21100092 0.40368267 -334.94498 0 671200 -334.94498 -334.94498 -0.0067831416 -0.01057205 -0.0068096951 -0.0029676799 -334.94498 0 671275 -334.94498 -334.94498 0.00037859639 0.00043830337 0.00032764757 0.00036983821 -334.94498 0 Loop time of 13.1164 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 = -334.944735194 -334.944975527 -334.944975527 Force two-norm initial, final = 0.482581 9.43348e-07 Force max component initial, final = 0.345936 5.23235e-07 Final line search alpha, max atom move = 1 5.23235e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.156 | 12.156 | 12.156 | 0.0 | 92.68 Neigh | 0.1957 | 0.1957 | 0.1957 | 0.0 | 1.49 Comm | 0.15849 | 0.15849 | 0.15849 | 0.0 | 1.21 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.01 Other | | 0.6049 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46084 ave 46084 max 46084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46084 Ave neighs/atom = 397.276 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 : 671275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671275 -334.94001 -334.94001 5.452994 -329.1995 313.46098 32.097503 -334.94001 0 671300 -334.94016 -334.94016 -2.1421096 -1.5664475 -1.4952361 -3.3646451 -334.94016 0 671400 -334.94016 -334.94016 -0.83215115 -1.7065855 -1.1625329 0.37266492 -334.94016 0 671500 -334.94016 -334.94016 0.0044222109 0.54587274 -1.3187699 0.78616377 -334.94016 0 671600 -334.94016 -334.94016 0.069711473 -0.050028257 0.11791234 0.14125033 -334.94016 0 671700 -334.94016 -334.94016 0.00072482055 -0.0031938206 0.011656568 -0.006288286 -334.94016 0 671800 -334.94016 -334.94016 3.7124668e-05 0.00011890766 9.4005541e-05 -0.0001015392 -334.94016 0 671900 -334.94016 -334.94016 3.3766429e-07 2.1992405e-07 4.8587699e-07 3.0719182e-07 -334.94016 0 672000 -334.94016 -334.94016 -9.3041123e-09 -2.0180916e-08 -2.8089025e-08 2.0357603e-08 -334.94016 0 672044 -334.94016 -334.94016 1.7119838e-09 6.7092773e-09 -3.5073801e-08 3.3500475e-08 -334.94016 0 Loop time of 21.6907 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.940012987 -334.940158241 -334.940158241 Force two-norm initial, final = 0.544197 6.03031e-11 Force max component initial, final = 0.392895 4.18471e-11 Final line search alpha, max atom move = 1 4.18471e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.224 | 20.224 | 20.224 | 0.0 | 93.24 Neigh | 0.13329 | 0.13329 | 0.13329 | 0.0 | 0.61 Comm | 0.35199 | 0.35199 | 0.35199 | 0.0 | 1.62 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.022038 | 0.022038 | 0.022038 | 0.0 | 0.10 Other | | 0.9591 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46060 ave 46060 max 46060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46060 Ave neighs/atom = 397.069 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 : 672044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672044 -334.91357 -334.91357 28.785485 -386.84737 311.32121 161.88262 -334.91357 0 672100 -334.91393 -334.91393 0.10305675 -0.59454078 4.4190349 -3.5153239 -334.91393 0 672200 -334.91394 -334.91394 -0.55079225 -2.2672983 -0.51556828 1.1304898 -334.91394 0 672300 -334.91394 -334.91394 0.14378599 0.5269256 0.42587078 -0.52143839 -334.91394 0 672400 -334.91394 -334.91394 -0.2019229 -0.033164575 -0.31414393 -0.25846019 -334.91394 0 672500 -334.91394 -334.91394 0.00055971405 0.001140737 0.00016343765 0.00037496745 -334.91394 0 672501 -334.91394 -334.91394 -0.00054453396 0.00042069678 -0.001290627 -0.00076367165 -334.91394 0 Loop time of 13.2936 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.913574042 -334.913939804 -334.913939804 Force two-norm initial, final = 0.626222 1.86583e-06 Force max component initial, final = 0.4617 1.53993e-06 Final line search alpha, max atom move = 1 1.53993e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.834 | 11.834 | 11.834 | 0.0 | 89.02 Neigh | 0.40785 | 0.40785 | 0.40785 | 0.0 | 3.07 Comm | 0.21731 | 0.21731 | 0.21731 | 0.0 | 1.63 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.01 Other | | 0.8334 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45834 ave 45834 max 45834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45834 Ave neighs/atom = 395.121 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672501 -334.87221 -334.87221 51.49476 -401.96415 299.78445 256.66398 -334.87221 0 672600 -334.87286 -334.87286 -0.5681851 1.0246405 -2.783906 0.054710208 -334.87286 0 672700 -334.87287 -334.87287 -0.043569603 -0.53699104 0.059594607 0.34668763 -334.87287 0 672800 -334.87287 -334.87287 -0.069109558 -0.045296419 -0.062288622 -0.099743635 -334.87287 0 672900 -334.87287 -334.87287 -0.0042361447 -0.0050908847 -0.0039372193 -0.00368033 -334.87287 0 673000 -334.87287 -334.87287 -4.2104045e-05 -0.00015886021 -8.4728458e-05 0.00011727653 -334.87287 0 673100 -334.87287 -334.87287 -1.4747117e-06 -3.2192863e-06 2.6969704e-07 -1.4745458e-06 -334.87287 0 673105 -334.87287 -334.87287 9.2052134e-07 2.7761634e-06 -5.5743482e-07 5.428354e-07 -334.87287 0 Loop time of 17.4541 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 = -334.872205744 -334.872865189 -334.872865189 Force two-norm initial, final = 0.678608 3.73959e-09 Force max component initial, final = 0.47976 3.31498e-09 Final line search alpha, max atom move = 1 3.31498e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.973 | 15.973 | 15.973 | 0.0 | 91.52 Neigh | 0.45988 | 0.45988 | 0.45988 | 0.0 | 2.63 Comm | 0.3598 | 0.3598 | 0.3598 | 0.0 | 2.06 Output | 0.020663 | 0.020663 | 0.020663 | 0.0 | 0.12 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.01 Other | | 0.6392 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45820 ave 45820 max 45820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45820 Ave neighs/atom = 395 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 : 673105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673105 -334.82321 -334.82321 67.106205 -380.24767 273.10007 308.46621 -334.82321 0 673200 -334.82404 -334.82404 -2.427245 6.7788144 -14.772995 0.71244608 -334.82404 0 673300 -334.82405 -334.82405 1.3845389 1.3077253 3.1535129 -0.30762162 -334.82405 0 673400 -334.82405 -334.82405 -1.2541472 -0.26763232 -2.7122343 -0.78257498 -334.82405 0 673500 -334.82405 -334.82405 -0.077294564 -0.023900282 -0.12547623 -0.082507181 -334.82405 0 673578 -334.82405 -334.82405 -0.0015793147 -0.0054435552 -0.0028423465 0.0035479577 -334.82405 0 Loop time of 14.1053 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 = -334.823211833 -334.824053504 -334.824053504 Force two-norm initial, final = 0.678031 1.57274e-05 Force max component initial, final = 0.453872 6.50046e-06 Final line search alpha, max atom move = 1 6.50046e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.203 | 12.203 | 12.203 | 0.0 | 86.51 Neigh | 0.86988 | 0.86988 | 0.86988 | 0.0 | 6.17 Comm | 0.25502 | 0.25502 | 0.25502 | 0.0 | 1.81 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.01 Other | | 0.776 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45809 ave 45809 max 45809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45809 Ave neighs/atom = 394.905 Neighbor list builds = 91 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 : 673578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673578 -334.77341 -334.77341 68.766964 -340.94951 232.69254 314.55786 -334.77341 0 673600 -334.77414 -334.77414 1.3680112 3.7313582 -5.0071308 5.3798062 -334.77414 0 673700 -334.77423 -334.77423 -2.5141935 -4.1190675 1.3752291 -4.7987421 -334.77423 0 673800 -334.77424 -334.77424 -0.16948726 -0.42806685 0.070665834 -0.15106075 -334.77424 0 673900 -334.77424 -334.77424 0.018495615 0.050005493 -0.2146155 0.22009685 -334.77424 0 674000 -334.77424 -334.77424 0.022455462 0.047728948 0.020508867 -0.00087142925 -334.77424 0 674066 -334.77424 -334.77424 0.0045193558 0.0048229961 0.0049172174 0.003817854 -334.77424 0 Loop time of 13.8019 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.773407722 -334.774238923 -334.774238923 Force two-norm initial, final = 0.629417 1.28065e-05 Force max component initial, final = 0.407002 5.86918e-06 Final line search alpha, max atom move = 1 5.86918e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.661 | 12.661 | 12.661 | 0.0 | 91.74 Neigh | 0.2174 | 0.2174 | 0.2174 | 0.0 | 1.58 Comm | 0.29441 | 0.29441 | 0.29441 | 0.0 | 2.13 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.01 Other | | 0.6276 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45601 ave 45601 max 45601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45601 Ave neighs/atom = 393.112 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 : 674066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674066 -334.72834 -334.72834 49.44836 -308.637 190.41726 266.56482 -334.72834 0 674100 -334.72894 -334.72894 5.4024693 5.9813877 6.179703 4.0463172 -334.72894 0 674200 -334.72899 -334.72899 -0.018015589 -0.0094254892 -0.065597181 0.020975904 -334.72899 0 674300 -334.72899 -334.72899 0.11199371 0.21629128 0.34398364 -0.2242938 -334.72899 0 674400 -334.72899 -334.72899 0.02212466 0.087662584 -0.069136389 0.047847787 -334.72899 0 674500 -334.72899 -334.72899 0.011280405 -0.043780481 0.027796754 0.049824942 -334.72899 0 674600 -334.72899 -334.72899 0.0053508118 0.020458828 0.00017081524 -0.0045772075 -334.72899 0 674650 -334.72899 -334.72899 0.01016742 0.013873396 0.0037598409 0.012869024 -334.72899 0 Loop time of 16.6462 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.728339367 -334.728987319 -334.728987319 Force two-norm initial, final = 0.546556 3.22466e-05 Force max component initial, final = 0.368465 1.65683e-05 Final line search alpha, max atom move = 1 1.65683e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.135 | 15.135 | 15.135 | 0.0 | 90.92 Neigh | 0.37229 | 0.37229 | 0.37229 | 0.0 | 2.24 Comm | 0.29955 | 0.29955 | 0.29955 | 0.0 | 1.80 Output | 0.01659 | 0.01659 | 0.01659 | 0.0 | 0.10 Modify | 0.017571 | 0.017571 | 0.017571 | 0.0 | 0.11 Other | | 0.8049 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45619 ave 45619 max 45619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45619 Ave neighs/atom = 393.267 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674650 -334.6922 -334.6922 38.330042 -247.53321 137.26386 225.25948 -334.6922 0 674700 -334.69261 -334.69261 -9.325858 -2.1058573 -19.242002 -6.629715 -334.69261 0 674800 -334.69262 -334.69262 -0.05144361 -0.13575088 -0.036477021 0.017897074 -334.69262 0 674900 -334.69262 -334.69262 -0.030207038 0.018524789 -0.038948182 -0.070197722 -334.69262 0 675000 -334.69262 -334.69262 -0.0012976922 0.0082001802 -0.0082632144 -0.0038300423 -334.69262 0 675100 -334.69262 -334.69262 6.6888249e-07 1.0006776e-06 6.9395744e-07 3.1201243e-07 -334.69262 0 675163 -334.69262 -334.69262 -1.0549403e-05 -1.0994817e-05 -1.2525923e-05 -8.1274698e-06 -334.69262 0 Loop time of 14.8409 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.69220258 -334.692621171 -334.692621171 Force two-norm initial, final = 0.439257 2.22442e-08 Force max component initial, final = 0.295537 1.49541e-08 Final line search alpha, max atom move = 1 1.49541e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.581 | 13.581 | 13.581 | 0.0 | 91.51 Neigh | 0.30792 | 0.30792 | 0.30792 | 0.0 | 2.07 Comm | 0.21719 | 0.21719 | 0.21719 | 0.0 | 1.46 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.037794 | 0.037794 | 0.037794 | 0.0 | 0.25 Other | | 0.6964 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45635 ave 45635 max 45635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45635 Ave neighs/atom = 393.405 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675163 -334.66804 -334.66804 19.743186 -173.2602 90.398948 142.09081 -334.66804 0 675200 -334.66821 -334.66821 -0.96148695 8.7652105 -15.230789 3.5811175 -334.66821 0 675300 -334.66822 -334.66822 2.0938332 -0.12496358 4.2437942 2.1626688 -334.66822 0 675400 -334.66822 -334.66822 -0.66088809 -1.0687682 -1.7046549 0.79075884 -334.66822 0 675500 -334.66822 -334.66822 -0.33144088 -1.6182913 0.53344552 0.090523126 -334.66822 0 675600 -334.66822 -334.66822 0.025571792 -0.019618218 0.033301115 0.063032479 -334.66822 0 675700 -334.66822 -334.66822 -0.005806825 -0.0050450855 -0.0094621432 -0.0029132464 -334.66822 0 675724 -334.66822 -334.66822 0.00014183717 0.00031373218 -0.0015881013 0.0016998806 -334.66822 0 Loop time of 15.9989 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 = -334.668036978 -334.668220135 -334.668220135 Force two-norm initial, final = 0.293398 6.79131e-06 Force max component initial, final = 0.206872 2.02954e-06 Final line search alpha, max atom move = 1 2.02954e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.433 | 14.433 | 14.433 | 0.0 | 90.21 Neigh | 0.41028 | 0.41028 | 0.41028 | 0.0 | 2.56 Comm | 0.25225 | 0.25225 | 0.25225 | 0.0 | 1.58 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.01 Other | | 0.9016 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45627 ave 45627 max 45627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45627 Ave neighs/atom = 393.336 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675724 -334.65772 -334.65772 1.9889689 -72.973148 40.81107 38.128985 -334.65772 0 675800 -334.65775 -334.65775 0.11664525 -0.40498934 1.7561733 -1.0012482 -334.65775 0 675900 -334.65775 -334.65775 -0.20622105 -0.015095177 -0.017974126 -0.58559383 -334.65775 0 676000 -334.65775 -334.65775 0.089736155 0.11161056 -0.05906598 0.21666389 -334.65775 0 676100 -334.65775 -334.65775 0.0017503604 0.0045285731 0.00057055415 0.00015195397 -334.65775 0 676200 -334.65775 -334.65775 -0.00037250281 -0.0087321893 0.0059614272 0.0016532537 -334.65775 0 676219 -334.65775 -334.65775 0.0065600164 0.0069297031 0.010092771 0.0026575752 -334.65775 0 Loop time of 14.0186 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 = -334.657716715 -334.657747079 -334.657747079 Force two-norm initial, final = 0.112211 1.50401e-05 Force max component initial, final = 0.0871324 1.20507e-05 Final line search alpha, max atom move = 1 1.20507e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.103 | 13.103 | 13.103 | 0.0 | 93.47 Neigh | 0.014639 | 0.014639 | 0.014639 | 0.0 | 0.10 Comm | 0.21635 | 0.21635 | 0.21635 | 0.0 | 1.54 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.01 Other | | 0.6833 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45635 ave 45635 max 45635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45635 Ave neighs/atom = 393.405 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 : 676219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676219 -334.66204 -334.66204 -11.687791 13.327303 -25.061569 -23.329107 -334.66204 0 676300 -334.66205 -334.66205 1.181337 1.3355434 -0.4908515 2.699319 -334.66205 0 676400 -334.66205 -334.66205 -0.16339156 -0.35944076 0.10376141 -0.23449532 -334.66205 0 676500 -334.66205 -334.66205 -0.21268266 -0.21230163 -0.45784748 0.032101141 -334.66205 0 676600 -334.66205 -334.66205 0.001529467 -0.02749107 -0.019174968 0.05125444 -334.66205 0 676602 -334.66205 -334.66205 0.0084805033 0.02007582 -0.0022014948 0.0075671848 -334.66205 0 Loop time of 10.7131 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 = -334.662036251 -334.6620469 -334.6620469 Force two-norm initial, final = 0.0458892 3.45631e-05 Force max component initial, final = 0.0299245 2.39705e-05 Final line search alpha, max atom move = 1 2.39705e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9778 | 9.9778 | 9.9778 | 0.0 | 93.14 Neigh | 0.014524 | 0.014524 | 0.014524 | 0.0 | 0.14 Comm | 0.1294 | 0.1294 | 0.1294 | 0.0 | 1.21 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.01 Other | | 0.5904 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45677 ave 45677 max 45677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45677 Ave neighs/atom = 393.767 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676602 -334.68067 -334.68067 -19.634547 115.69448 -68.373854 -106.22426 -334.68067 0 676700 -334.68078 -334.68078 0.48444737 1.3691435 2.0865253 -2.0023266 -334.68078 0 676800 -334.68078 -334.68078 0.04185288 -0.12069704 0.1920346 0.054221075 -334.68078 0 676821 -334.68078 -334.68078 -0.00028110245 0.015605967 0.0032284718 -0.019677746 -334.68078 0 Loop time of 6.35758 on 1 procs for 219 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.680671536 -334.68077946 -334.68077946 Force two-norm initial, final = 0.208697 3.27821e-05 Force max component initial, final = 0.138141 2.34963e-05 Final line search alpha, max atom move = 1 2.34963e-05 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7995 | 5.7995 | 5.7995 | 0.0 | 91.22 Neigh | 0.069949 | 0.069949 | 0.069949 | 0.0 | 1.10 Comm | 0.13797 | 0.13797 | 0.13797 | 0.0 | 2.17 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.01 Other | | 0.3496 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45697 ave 45697 max 45697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45697 Ave neighs/atom = 393.94 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 : 676821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676821 -334.71203 -334.71203 -44.030156 196.72658 -125.58751 -203.22954 -334.71203 0 676900 -334.71235 -334.71235 6.716721 11.235271 -4.6767353 13.591627 -334.71235 0 677000 -334.71236 -334.71236 -0.66036239 -0.99797896 -0.30559922 -0.677509 -334.71236 0 677061 -334.71236 -334.71236 -0.0011978231 -0.0039541274 2.4707092e-05 0.00033595116 -334.71236 0 Loop time of 7.03566 on 1 procs for 240 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.712028158 -334.712355964 -334.712355964 Force two-norm initial, final = 0.37604 1.01847e-05 Force max component initial, final = 0.242652 4.72004e-06 Final line search alpha, max atom move = 1 4.72004e-06 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1344 | 6.1344 | 6.1344 | 0.0 | 87.19 Neigh | 0.19363 | 0.19363 | 0.19363 | 0.0 | 2.75 Comm | 0.12013 | 0.12013 | 0.12013 | 0.0 | 1.71 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.01 Other | | 0.5869 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45729 ave 45729 max 45729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45729 Ave neighs/atom = 394.216 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 : 677061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677061 -334.75359 -334.75359 -35.761268 287.00699 -164.58344 -229.70735 -334.75359 0 677100 -334.75409 -334.75409 -18.829252 -47.535161 13.73805 -22.690645 -334.75409 0 677200 -334.75412 -334.75412 0.64767024 1.8461077 -1.3523736 1.4492766 -334.75412 0 677300 -334.75412 -334.75412 -0.041684739 -0.096811087 0.18835239 -0.21659552 -334.75412 0 677400 -334.75412 -334.75412 0.15013856 0.096748165 0.12596749 0.22770001 -334.75412 0 677463 -334.75412 -334.75412 0.0078939646 0.0068188338 0.0020554155 0.014807644 -334.75412 0 Loop time of 11.7111 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.753588999 -334.75412196 -334.75412196 Force two-norm initial, final = 0.489299 4.90082e-05 Force max component initial, final = 0.342658 1.76805e-05 Final line search alpha, max atom move = 1 1.76805e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.288 | 10.288 | 10.288 | 0.0 | 87.85 Neigh | 0.6134 | 0.6134 | 0.6134 | 0.0 | 5.24 Comm | 0.27394 | 0.27394 | 0.27394 | 0.0 | 2.34 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.01 Other | | 0.5345 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45719 ave 45719 max 45719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45719 Ave neighs/atom = 394.129 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677463 -334.80155 -334.80155 -55.392028 334.14712 -212.67859 -287.64461 -334.80155 0 677500 -334.80226 -334.80226 -16.743498 -2.004533 -36.460483 -11.765478 -334.80226 0 677600 -334.8023 -334.8023 0.64026804 2.0783474 3.3119954 -3.4695387 -334.8023 0 677700 -334.8023 -334.8023 -0.71928666 -0.35530643 -0.71178312 -1.0907704 -334.8023 0 677800 -334.8023 -334.8023 0.18231737 0.35173298 0.26953057 -0.074311426 -334.8023 0 677900 -334.8023 -334.8023 0.038856551 0.061000945 0.02319674 0.032371968 -334.8023 0 677907 -334.8023 -334.8023 -0.0062708117 -0.013910732 0.001540913 -0.0064426162 -334.8023 0 Loop time of 12.913 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 = -334.80155343 -334.80230215 -334.80230215 Force two-norm initial, final = 0.593689 3.66227e-05 Force max component initial, final = 0.398917 1.66008e-05 Final line search alpha, max atom move = 1 1.66008e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.311 | 11.311 | 11.311 | 0.0 | 87.59 Neigh | 0.54163 | 0.54163 | 0.54163 | 0.0 | 4.19 Comm | 0.50987 | 0.50987 | 0.50987 | 0.0 | 3.95 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.01 Other | | 0.5494 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45747 ave 45747 max 45747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45747 Ave neighs/atom = 394.371 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677907 -334.85089 -334.85089 -59.923629 365.98858 -251.40694 -294.35253 -334.85089 0 678000 -334.85171 -334.85171 -1.095541 0.2577076 -2.9259964 -0.61833419 -334.85171 0 678100 -334.85171 -334.85171 -1.0937835 0.29761593 -2.5395285 -1.0394378 -334.85171 0 678200 -334.85171 -334.85171 0.21278567 1.523797 0.17554414 -1.0609841 -334.85171 0 678300 -334.85171 -334.85171 0.032875531 0.19809285 0.43710621 -0.53657247 -334.85171 0 678400 -334.85171 -334.85171 0.027409626 0.032345958 0.043821329 0.0060615899 -334.85171 0 678500 -334.85171 -334.85171 0.0241344 0.022065889 0.032051819 0.018285492 -334.85171 0 678600 -334.85171 -334.85171 0.0024872833 -0.0053881673 0.00038840154 0.012461616 -334.85171 0 678700 -334.85171 -334.85171 6.4860235e-09 3.4624814e-07 -3.1602168e-07 -1.076839e-08 -334.85171 0 678800 -334.85171 -334.85171 -1.5172916e-08 -1.732994e-09 -1.1495712e-08 -3.2290042e-08 -334.85171 0 678854 -334.85171 -334.85171 -9.7285726e-09 -1.2492815e-08 -3.6471561e-09 -1.3045747e-08 -334.85171 0 Loop time of 26.8765 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 = -334.850891335 -334.851714651 -334.851714651 Force two-norm initial, final = 0.644947 2.94721e-11 Force max component initial, final = 0.436896 1.55748e-11 Final line search alpha, max atom move = 1 1.55748e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.874 | 24.874 | 24.874 | 0.0 | 92.55 Neigh | 0.35226 | 0.35226 | 0.35226 | 0.0 | 1.31 Comm | 0.41997 | 0.41997 | 0.41997 | 0.0 | 1.56 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.02244 | 0.02244 | 0.02244 | 0.0 | 0.08 Other | | 1.207 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45983 ave 45983 max 45983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45983 Ave neighs/atom = 396.405 Neighbor list builds = 56 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 : 678854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678854 -334.8956 -334.8956 -48.827743 398.32279 -281.77388 -263.03215 -334.8956 0 678900 -334.89627 -334.89627 -0.69386936 3.5263445 4.9850279 -10.592981 -334.89627 0 679000 -334.89631 -334.89631 -1.7119546 0.53204171 -2.80173 -2.8661754 -334.89631 0 679100 -334.89631 -334.89631 -0.091958812 0.069336561 -0.14543863 -0.19977436 -334.89631 0 679200 -334.89631 -334.89631 0.042681482 0.029854842 0.060087563 0.038102042 -334.89631 0 679300 -334.89631 -334.89631 -0.00060799959 -0.0011653318 -0.00060858513 -5.0081859e-05 -334.89631 0 679357 -334.89631 -334.89631 1.7466202e-05 -0.00027515997 -0.000126319 0.00045387758 -334.89631 0 Loop time of 14.6276 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.895595679 -334.896309565 -334.896309565 Force two-norm initial, final = 0.66865 6.59986e-07 Force max component initial, final = 0.475451 5.41819e-07 Final line search alpha, max atom move = 1 5.41819e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.866 | 12.866 | 12.866 | 0.0 | 87.96 Neigh | 0.73334 | 0.73334 | 0.73334 | 0.0 | 5.01 Comm | 0.37186 | 0.37186 | 0.37186 | 0.0 | 2.54 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.01 Other | | 0.6553 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46019 ave 46019 max 46019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46019 Ave neighs/atom = 396.716 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 : 679357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679357 -334.92851 -334.92851 -44.456092 383.41546 -310.11476 -206.66897 -334.92851 0 679400 -334.92897 -334.92897 -4.9262981 4.6166751 -6.7661972 -12.629372 -334.92897 0 679500 -334.92899 -334.92899 -0.040119239 0.060245731 -0.013735447 -0.166868 -334.92899 0 679600 -334.92899 -334.92899 0.036814671 -0.0057752187 -0.022336165 0.1385554 -334.92899 0 679672 -334.92899 -334.92899 0.06658666 0.047415668 0.05960639 0.092737922 -334.92899 0 Loop time of 9.14484 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 = -334.928509272 -334.928990008 -334.928990008 Force two-norm initial, final = 0.64225 0.000143561 Force max component initial, final = 0.457625 0.000110696 Final line search alpha, max atom move = 1 0.000110696 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2732 | 8.2732 | 8.2732 | 0.0 | 90.47 Neigh | 0.23345 | 0.23345 | 0.23345 | 0.0 | 2.55 Comm | 0.10653 | 0.10653 | 0.10653 | 0.0 | 1.16 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.01 Other | | 0.5307 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46219 ave 46219 max 46219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46219 Ave neighs/atom = 398.44 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679672 -334.94251 -334.94251 -16.045741 351.14865 -314.89067 -84.395202 -334.94251 0 679700 -334.94271 -334.94271 -9.6478617 -18.662428 -6.8140405 -3.4671164 -334.94271 0 679800 -334.94272 -334.94272 -1.2392888 -2.3279677 -0.58604555 -0.80385324 -334.94272 0 679900 -334.94272 -334.94272 -1.0694981 -0.71037667 -0.83980832 -1.6583092 -334.94272 0 680000 -334.94272 -334.94272 -0.033801135 -0.43689907 -0.41183024 0.74732591 -334.94272 0 680100 -334.94272 -334.94272 -0.23884087 -0.18332408 -0.29547946 -0.23771906 -334.94272 0 680200 -334.94272 -334.94272 -0.016386841 -0.0096558734 -0.018538883 -0.020965766 -334.94272 0 680300 -334.94272 -334.94272 -9.9836381e-05 -0.00016453843 -3.2956158e-05 -0.00010201455 -334.94272 0 680400 -334.94272 -334.94272 -1.7833268e-08 -1.2009496e-06 -1.74582e-06 2.8932698e-06 -334.94272 0 680500 -334.94272 -334.94272 1.6961683e-09 8.3123816e-09 -1.1219146e-09 -2.101962e-09 -334.94272 0 680516 -334.94272 -334.94272 1.4797285e-09 4.0205354e-09 4.1804433e-09 -3.7617932e-09 -334.94272 0 Loop time of 23.9298 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 = -334.942511456 -334.942717082 -334.942717082 Force two-norm initial, final = 0.572829 1.03364e-11 Force max component initial, final = 0.419088 4.99075e-12 Final line search alpha, max atom move = 1 4.99075e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.323 | 22.323 | 22.323 | 0.0 | 93.29 Neigh | 0.19189 | 0.19189 | 0.19189 | 0.0 | 0.80 Comm | 0.28182 | 0.28182 | 0.28182 | 0.0 | 1.18 Output | 0.020808 | 0.020808 | 0.020808 | 0.0 | 0.09 Modify | 0.0017476 | 0.0017476 | 0.0017476 | 0.0 | 0.01 Other | | 1.111 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46259 ave 46259 max 46259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46259 Ave neighs/atom = 398.784 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 : 680516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680516 -334.93154 -334.93154 15.772399 296.1915 -315.75064 66.876338 -334.93154 0 680600 -334.9317 -334.9317 -1.6138648 -2.7369848 -1.2531259 -0.85148359 -334.9317 0 680700 -334.9317 -334.9317 -1.4152198 -2.6247537 -1.3360045 -0.28490143 -334.9317 0 680800 -334.9317 -334.9317 -0.51620447 -0.36770949 -0.32419255 -0.85671138 -334.9317 0 680900 -334.9317 -334.9317 0.092747763 0.034035494 0.1432581 0.10094969 -334.9317 0 681000 -334.9317 -334.9317 -0.013331943 0.010150942 -0.02711338 -0.023033389 -334.9317 0 681100 -334.9317 -334.9317 -0.0022519473 -0.0090605479 -0.017055753 0.01936046 -334.9317 0 681200 -334.9317 -334.9317 -0.0003718977 -0.00051878669 -0.00058858634 -8.320082e-06 -334.9317 0 681300 -334.9317 -334.9317 -6.5990824e-09 3.4815607e-08 2.3631859e-07 -2.9093144e-07 -334.9317 0 681356 -334.9317 -334.9317 2.4682099e-08 2.706598e-08 7.4276024e-08 -2.7295706e-08 -334.9317 0 Loop time of 23.6285 on 1 procs for 840 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.931535162 -334.931704205 -334.931704205 Force two-norm initial, final = 0.523662 1.0777e-10 Force max component initial, final = 0.376833 8.86745e-11 Final line search alpha, max atom move = 1 8.86745e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.008 | 22.008 | 22.008 | 0.0 | 93.14 Neigh | 0.098803 | 0.098803 | 0.098803 | 0.0 | 0.42 Comm | 0.3658 | 0.3658 | 0.3658 | 0.0 | 1.55 Output | 0.02163 | 0.02163 | 0.02163 | 0.0 | 0.09 Modify | 0.0018454 | 0.0018454 | 0.0018454 | 0.0 | 0.01 Other | | 1.132 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46239 ave 46239 max 46239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46239 Ave neighs/atom = 398.612 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 : 681356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681356 -334.8919 -334.8919 48.579548 199.52322 -289.87377 236.08919 -334.8919 0 681400 -334.89242 -334.89242 -2.1959757 -1.4481453 -3.7995414 -1.3402405 -334.89242 0 681500 -334.89244 -334.89244 0.62002261 -1.2208237 1.3261998 1.7546918 -334.89244 0 681600 -334.89244 -334.89244 -0.018401784 0.34953595 -0.40249794 -0.0022433572 -334.89244 0 681700 -334.89244 -334.89244 -0.047969711 0.023010058 0.0928417 -0.25976089 -334.89244 0 681800 -334.89244 -334.89244 0.0011548774 0.0013241402 0.0013561943 0.00078429755 -334.89244 0 681900 -334.89244 -334.89244 5.1261045e-05 5.7933679e-05 4.4435541e-05 5.1413914e-05 -334.89244 0 682000 -334.89244 -334.89244 1.1827295e-06 1.5057711e-06 5.5462441e-08 1.9869548e-06 -334.89244 0 682100 -334.89244 -334.89244 -1.168148e-07 5.6738872e-08 -4.9049559e-07 8.331232e-08 -334.89244 0 682174 -334.89244 -334.89244 2.2491681e-08 -3.1138073e-09 -2.4505614e-09 7.3039412e-08 -334.89244 0 Loop time of 23.5663 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.891900846 -334.892444677 -334.892444677 Force two-norm initial, final = 0.513608 9.05035e-11 Force max component initial, final = 0.345957 8.71632e-11 Final line search alpha, max atom move = 1 8.71632e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.588 | 21.588 | 21.588 | 0.0 | 91.60 Neigh | 0.52524 | 0.52524 | 0.52524 | 0.0 | 2.23 Comm | 0.3853 | 0.3853 | 0.3853 | 0.0 | 1.63 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.018049 | 0.018049 | 0.018049 | 0.0 | 0.08 Other | | 1.05 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46229 ave 46229 max 46229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46229 Ave neighs/atom = 398.526 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 : 682174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682174 -334.82272 -334.82272 85.097243 100.57617 -275.04868 429.76424 -334.82272 0 682200 -334.82402 -334.82402 20.398257 17.13485 19.050168 25.009752 -334.82402 0 682300 -334.82422 -334.82422 -2.5690035 -5.4220623 -3.1195841 0.83463589 -334.82422 0 682400 -334.82422 -334.82422 -0.32863646 -0.4629851 -0.25196107 -0.27096321 -334.82422 0 682500 -334.82422 -334.82422 0.0019616237 -0.00051229252 0.021216403 -0.014819239 -334.82422 0 682600 -334.82422 -334.82422 -0.00067671127 -0.0040280884 -0.0016630067 0.0036609613 -334.82422 0 682641 -334.82422 -334.82422 0.0021881261 0.0041707403 0.0063466071 -0.0039529691 -334.82422 0 Loop time of 13.6852 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.822719236 -334.824222644 -334.824222644 Force two-norm initial, final = 0.639877 1.02466e-05 Force max component initial, final = 0.512946 7.57766e-06 Final line search alpha, max atom move = 1 7.57766e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.279 | 12.279 | 12.279 | 0.0 | 89.73 Neigh | 0.44433 | 0.44433 | 0.44433 | 0.0 | 3.25 Comm | 0.41924 | 0.41924 | 0.41924 | 0.0 | 3.06 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.01 Other | | 0.5413 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46234 ave 46234 max 46234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46234 Ave neighs/atom = 398.569 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682641 -334.72685 -334.72685 112.51642 -18.094081 -242.42635 598.06968 -334.72685 0 682700 -334.72951 -334.72951 -3.4578841 -8.4264309 7.4674091 -9.4146305 -334.72951 0 682800 -334.72962 -334.72962 -0.69683406 -0.92662359 -1.0031103 -0.16076825 -334.72962 0 682900 -334.72962 -334.72962 -0.2169779 -2.0058196 0.75475326 0.60013266 -334.72962 0 683000 -334.72962 -334.72962 0.21258952 0.1848612 0.099843763 0.3530636 -334.72962 0 683100 -334.72962 -334.72962 0.021239756 -0.0074999452 0.06180287 0.0094163428 -334.72962 0 683174 -334.72962 -334.72962 0.047708697 0.048612914 0.063038954 0.031474223 -334.72962 0 Loop time of 15.4579 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 = -334.726848663 -334.729618971 -334.729618971 Force two-norm initial, final = 0.800487 0.000102845 Force max component initial, final = 0.713915 7.52736e-05 Final line search alpha, max atom move = 1 7.52736e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14 | 14 | 14 | 0.0 | 90.57 Neigh | 0.37717 | 0.37717 | 0.37717 | 0.0 | 2.44 Comm | 0.34672 | 0.34672 | 0.34672 | 0.0 | 2.24 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.14 Other | | 0.7122 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46186 ave 46186 max 46186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46186 Ave neighs/atom = 398.155 Neighbor list builds = 63 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 : 683174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683174 -334.6099 -334.6099 146.03403 -114.28395 -202.87634 755.26238 -334.6099 0 683200 -334.61369 -334.61369 -17.34645 -20.775436 18.40542 -49.669332 -334.61369 0 683300 -334.61406 -334.61406 -4.5576408 -10.203622 1.369523 -4.8388238 -334.61406 0 683400 -334.61406 -334.61406 0.35599317 0.66416861 0.68141113 -0.27760022 -334.61406 0 683500 -334.61406 -334.61406 0.027373668 -0.090730932 0.12752073 0.045331203 -334.61406 0 683600 -334.61406 -334.61406 -0.0012150533 0.01926625 -0.011232671 -0.011678739 -334.61406 0 683700 -334.61406 -334.61406 -0.00044824506 -0.0004697166 -0.00010140716 -0.00077361141 -334.61406 0 683800 -334.61406 -334.61406 1.2532976e-07 4.2974379e-07 -2.3758085e-07 1.8382632e-07 -334.61406 0 683854 -334.61406 -334.61406 -2.6482051e-08 -1.8972061e-07 -1.6246054e-07 2.7273501e-07 -334.61406 0 Loop time of 19.7356 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 = -334.609896136 -334.614061578 -334.614061578 Force two-norm initial, final = 0.980759 4.4546e-10 Force max component initial, final = 0.901698 3.25536e-10 Final line search alpha, max atom move = 1 3.25536e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.045 | 18.045 | 18.045 | 0.0 | 91.43 Neigh | 0.41161 | 0.41161 | 0.41161 | 0.0 | 2.09 Comm | 0.46123 | 0.46123 | 0.46123 | 0.0 | 2.34 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.021866 | 0.021866 | 0.021866 | 0.0 | 0.11 Other | | 0.7955 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46161 ave 46161 max 46161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46161 Ave neighs/atom = 397.94 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 : 683854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683854 -334.47924 -334.47924 169.44766 -190.83275 -164.59151 863.76724 -334.47924 0 683900 -334.48431 -334.48431 19.166058 68.096727 5.9343433 -16.532898 -334.48431 0 684000 -334.48448 -334.48448 0.12318139 -0.57196435 0.5231576 0.41835091 -334.48448 0 684100 -334.48449 -334.48449 -0.89468886 -1.1876825 -0.74013651 -0.75624753 -334.48449 0 684200 -334.48449 -334.48449 0.4825137 0.64943669 0.042837689 0.75526673 -334.48449 0 684300 -334.48449 -334.48449 -0.25865481 -0.09559836 -0.51601838 -0.16434768 -334.48449 0 684400 -334.48449 -334.48449 -0.093921039 -0.11365317 -0.092797 -0.075312945 -334.48449 0 684500 -334.48449 -334.48449 -0.0043319635 -0.0043126328 0.00012700206 -0.0088102598 -334.48449 0 684600 -334.48449 -334.48449 -0.010994568 -0.031543482 -0.0074202903 0.0059800677 -334.48449 0 684700 -334.48449 -334.48449 -1.7416342e-05 -1.9468592e-05 -1.2662278e-05 -2.0118157e-05 -334.48449 0 684800 -334.48449 -334.48449 4.9742052e-08 4.0350471e-08 6.0060151e-08 4.8815533e-08 -334.48449 0 684900 -334.48449 -334.48449 9.5554885e-10 9.5230941e-10 1.9836736e-09 -6.9336463e-11 -334.48449 0 684902 -334.48449 -334.48449 1.9840029e-10 2.5155015e-10 -2.436555e-09 2.7802057e-09 -334.48449 0 Loop time of 30.0635 on 1 procs for 1048 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.479240369 -334.484485801 -334.484485801 Force two-norm initial, final = 1.11629 4.78073e-12 Force max component initial, final = 1.03146 3.31913e-12 Final line search alpha, max atom move = 1 3.31913e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.814 | 27.814 | 27.814 | 0.0 | 92.52 Neigh | 0.42046 | 0.42046 | 0.42046 | 0.0 | 1.40 Comm | 0.45348 | 0.45348 | 0.45348 | 0.0 | 1.51 Output | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.00 Modify | 0.0024559 | 0.0024559 | 0.0024559 | 0.0 | 0.01 Other | | 1.372 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46324 ave 46324 max 46324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46324 Ave neighs/atom = 399.345 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 : 684902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684902 -334.34264 -334.34264 179.59438 -255.62924 -129.35024 923.76263 -334.34264 0 685000 -334.34848 -334.34848 -2.4248584 -4.0773263 -2.2573909 -0.93985806 -334.34848 0 685100 -334.34849 -334.34849 0.70508659 1.0923274 0.13677985 0.88615255 -334.34849 0 685200 -334.34849 -334.34849 -0.01056746 -0.10428631 0.043063838 0.029520094 -334.34849 0 685300 -334.34849 -334.34849 -0.026412917 -0.0086983784 -0.057273359 -0.013267015 -334.34849 0 685400 -334.34849 -334.34849 0.00027793932 0.00039031361 0.0024689591 -0.0020254547 -334.34849 0 685412 -334.34849 -334.34849 7.0389534e-06 -0.014828356 0.0081929819 0.0066564905 -334.34849 0 Loop time of 14.9518 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.342642208 -334.348492265 -334.348492265 Force two-norm initial, final = 1.19882 2.2321e-05 Force max component initial, final = 1.10338 1.77211e-05 Final line search alpha, max atom move = 1 1.77211e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.287 | 13.287 | 13.287 | 0.0 | 88.87 Neigh | 0.70062 | 0.70062 | 0.70062 | 0.0 | 4.69 Comm | 0.3134 | 0.3134 | 0.3134 | 0.0 | 2.10 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.01 Other | | 0.6493 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46268 ave 46268 max 46268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46268 Ave neighs/atom = 398.862 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 : 685412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685412 -334.20736 -334.20736 178.31664 -291.74552 -104.79516 931.49058 -334.20736 0 685500 -334.2131 -334.2131 -17.017649 -10.694989 -29.421317 -10.936642 -334.2131 0 685600 -334.21314 -334.21314 2.1949888 3.70466 0.35215521 2.5281511 -334.21314 0 685700 -334.21314 -334.21314 0.57591556 -0.54386914 1.3734728 0.89814308 -334.21314 0 685800 -334.21314 -334.21314 -0.12514422 0.0092165236 -0.23950672 -0.14514246 -334.21314 0 685900 -334.21314 -334.21314 0.0023887303 0.0028942693 0.0014889991 0.0027829224 -334.21314 0 686000 -334.21314 -334.21314 -7.4442186e-05 -9.6051286e-05 -7.5846115e-05 -5.1429158e-05 -334.21314 0 686100 -334.21314 -334.21314 7.192087e-07 1.181062e-06 4.9131055e-07 4.8525359e-07 -334.21314 0 686199 -334.21314 -334.21314 -4.9923153e-07 -5.8271952e-07 -4.5545508e-07 -4.5951997e-07 -334.21314 0 Loop time of 22.7995 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 = -334.207357574 -334.213138364 -334.213138364 Force two-norm initial, final = 1.21601 1.04276e-09 Force max component initial, final = 1.11293 6.96608e-10 Final line search alpha, max atom move = 1 6.96608e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.606 | 20.606 | 20.606 | 0.0 | 90.38 Neigh | 0.79442 | 0.79442 | 0.79442 | 0.0 | 3.48 Comm | 0.18626 | 0.18626 | 0.18626 | 0.0 | 0.82 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.001611 | 0.001611 | 0.001611 | 0.0 | 0.01 Other | | 1.211 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46218 ave 46218 max 46218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46218 Ave neighs/atom = 398.431 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 : 686199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686199 -334.19074 -334.19074 23.526645 -1.0918061 -64.249233 135.92097 -334.19074 0 686200 -334.19076 -334.19076 -17.715502 -7.4515692 -20.473168 -25.22177 -334.19076 0 686300 -334.19089 -334.19089 -1.0818525 -4.560679 -1.2142123 2.5293338 -334.19089 0 686400 -334.19089 -334.19089 0.12257154 0.5582715 1.5748451 -1.7654019 -334.19089 0 686500 -334.19089 -334.19089 -0.14388824 0.21347559 -0.69717314 0.052032817 -334.19089 0 686600 -334.19089 -334.19089 0.084011343 0.034614015 0.15812107 0.059298942 -334.19089 0 686700 -334.19089 -334.19089 -0.014733514 0.0035570015 -0.046713429 -0.0010441147 -334.19089 0 686783 -334.19089 -334.19089 0.0046022682 0.0075636876 0.0071757468 -0.00093262996 -334.19089 0 Loop time of 16.7676 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.190744831 -334.190893668 -334.190893668 Force two-norm initial, final = 0.186763 1.38802e-05 Force max component initial, final = 0.162444 9.04005e-06 Final line search alpha, max atom move = 1 9.04005e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.319 | 15.319 | 15.319 | 0.0 | 91.36 Neigh | 0.52117 | 0.52117 | 0.52117 | 0.0 | 3.11 Comm | 0.26725 | 0.26725 | 0.26725 | 0.0 | 1.59 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.01 Other | | 0.6583 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46206 ave 46206 max 46206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46206 Ave neighs/atom = 398.328 Neighbor list builds = 41 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686783 -334.05451 -334.05451 182.34708 -303.92865 -88.250456 939.22034 -334.05451 0 686800 -334.05916 -334.05916 -71.980109 -243.59141 -122.81554 150.46662 -334.05916 0 686900 -334.05999 -334.05999 -0.20650716 0.65406979 0.11443011 -1.3880214 -334.05999 0 687000 -334.06001 -334.06001 -0.34412362 0.40825657 -0.43187324 -1.0087542 -334.06001 0 687100 -334.06001 -334.06001 -0.47080257 -0.51654813 -0.43032448 -0.46553511 -334.06001 0 687200 -334.06001 -334.06001 -0.0010861871 0.0031794596 -0.0033496093 -0.0030884116 -334.06001 0 687300 -334.06001 -334.06001 -5.9169843e-05 -8.4812845e-05 -3.3391796e-05 -5.9304889e-05 -334.06001 0 687400 -334.06001 -334.06001 -1.2807524e-05 -4.6631368e-06 -1.8702186e-05 -1.505725e-05 -334.06001 0 687500 -334.06001 -334.06001 -2.4142284e-08 -2.1698339e-08 -2.0766699e-08 -2.9961815e-08 -334.06001 0 687589 -334.06001 -334.06001 9.2321251e-09 9.1517273e-09 9.4394708e-09 9.1051772e-09 -334.06001 0 Loop time of 23.3073 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 = -334.054513278 -334.060006283 -334.060006283 Force two-norm initial, final = 1.22539 2.08342e-11 Force max component initial, final = 1.12255 1.1285e-11 Final line search alpha, max atom move = 1 1.1285e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.019 | 21.019 | 21.019 | 0.0 | 90.18 Neigh | 0.65389 | 0.65389 | 0.65389 | 0.0 | 2.81 Comm | 0.51301 | 0.51301 | 0.51301 | 0.0 | 2.20 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0018373 | 0.0018373 | 0.0018373 | 0.0 | 0.01 Other | | 1.12 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46184 ave 46184 max 46184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46184 Ave neighs/atom = 398.138 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 : 687589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687589 -333.93642 -333.93642 163.73169 -297.27938 -67.451021 855.92548 -333.93642 0 687600 -333.93997 -333.93997 -36.533396 -47.710713 -6.1488926 -55.740582 -333.93997 0 687700 -333.94096 -333.94096 -3.9425867 -11.323335 -3.6245308 3.1201059 -333.94096 0 687800 -333.94097 -333.94097 0.092544282 -0.35103301 2.0022245 -1.3735586 -333.94097 0 687900 -333.94097 -333.94097 0.80633739 -0.55515528 0.31748823 2.6566792 -333.94097 0 688000 -333.94097 -333.94097 -0.22501919 0.05667063 0.32729048 -1.0590187 -333.94097 0 688100 -333.94097 -333.94097 -0.07613749 -0.092939106 -0.12476711 -0.010706255 -333.94097 0 688200 -333.94097 -333.94097 -0.025326164 0.0067248754 -0.018913764 -0.063789602 -333.94097 0 688300 -333.94097 -333.94097 -0.044653096 -0.041947259 -0.040557982 -0.051454046 -333.94097 0 688361 -333.94097 -333.94097 0.0024702667 0.0053870115 -0.00058765551 0.0026114439 -333.94097 0 Loop time of 22.2161 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 = -333.93641878 -333.94097189 -333.94097189 Force two-norm initial, final = 1.12314 7.22753e-06 Force max component initial, final = 1.02332 6.44381e-06 Final line search alpha, max atom move = 1 6.44381e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.585 | 20.585 | 20.585 | 0.0 | 92.66 Neigh | 0.42924 | 0.42924 | 0.42924 | 0.0 | 1.93 Comm | 0.39902 | 0.39902 | 0.39902 | 0.0 | 1.80 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0016856 | 0.0016856 | 0.0016856 | 0.0 | 0.01 Other | | 0.8005 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46136 ave 46136 max 46136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46136 Ave neighs/atom = 397.724 Neighbor list builds = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688361 -333.83359 -333.83359 154.236 -266.74333 -33.694895 763.14623 -333.83359 0 688400 -333.8369 -333.8369 4.4921417 32.698139 -19.345766 0.12405161 -333.8369 0 688500 -333.83709 -333.83709 9.7760212 3.4152829 13.775622 12.137158 -333.83709 0 688600 -333.83709 -333.83709 0.30820824 -0.047988782 1.7126146 -0.74000111 -333.83709 0 688700 -333.83709 -333.83709 -0.53673302 -0.14635989 -0.94982007 -0.51401909 -333.83709 0 688800 -333.83709 -333.83709 0.14299367 0.20752504 0.014464488 0.2069915 -333.83709 0 688900 -333.83709 -333.83709 0.0029519113 -0.0048167835 0.0061961589 0.0074763584 -333.83709 0 689000 -333.83709 -333.83709 0.0013891903 -0.00016809782 0.00535006 -0.0010143913 -333.83709 0 689100 -333.83709 -333.83709 0.0050607986 0.0052763725 0.0051128937 0.0047931295 -333.83709 0 689200 -333.83709 -333.83709 2.537394e-08 8.163566e-08 5.3476724e-08 -5.8990562e-08 -333.83709 0 689271 -333.83709 -333.83709 -2.180434e-07 -2.0912975e-07 -1.5144097e-07 -2.9355947e-07 -333.83709 0 Loop time of 26.0467 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 = -333.833593731 -333.837093041 -333.837093041 Force two-norm initial, final = 0.999451 4.6947e-10 Force max component initial, final = 0.912654 3.51031e-10 Final line search alpha, max atom move = 1 3.51031e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.856 | 23.856 | 23.856 | 0.0 | 91.59 Neigh | 0.56661 | 0.56661 | 0.56661 | 0.0 | 2.18 Comm | 0.31236 | 0.31236 | 0.31236 | 0.0 | 1.20 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0019481 | 0.0019481 | 0.0019481 | 0.0 | 0.01 Other | | 1.31 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46125 ave 46125 max 46125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46125 Ave neighs/atom = 397.629 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 : 689271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689271 -333.74845 -333.74845 122.11366 -235.23476 -26.854599 628.43035 -333.74845 0 689300 -333.75067 -333.75067 14.529226 12.874614 10.005897 20.707168 -333.75067 0 689400 -333.75083 -333.75083 -2.9727028 -6.410534 -0.22907451 -2.2785 -333.75083 0 689500 -333.75084 -333.75084 -3.2129237 0.56039827 -4.9536414 -5.2455278 -333.75084 0 689600 -333.75084 -333.75084 1.0454199 2.1831982 0.5922458 0.36081566 -333.75084 0 689700 -333.75084 -333.75084 -0.048574858 0.004237706 -0.15534005 0.005377767 -333.75084 0 689800 -333.75084 -333.75084 -0.10135771 0.26910461 -0.45623193 -0.1169458 -333.75084 0 689900 -333.75084 -333.75084 0.19922716 0.068500987 0.34154576 0.18763475 -333.75084 0 690000 -333.75084 -333.75084 -0.0019335661 -0.012698331 0.0071013618 -0.00020372953 -333.75084 0 690022 -333.75084 -333.75084 0.0014952984 0.021776203 -0.0038276804 -0.013462628 -333.75084 0 Loop time of 21.8938 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 = -333.748448328 -333.750842434 -333.750842434 Force two-norm initial, final = 0.829617 3.20372e-05 Force max component initial, final = 0.751747 2.60592e-05 Final line search alpha, max atom move = 1 2.60592e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.077 | 20.077 | 20.077 | 0.0 | 91.70 Neigh | 0.6659 | 0.6659 | 0.6659 | 0.0 | 3.04 Comm | 0.18805 | 0.18805 | 0.18805 | 0.0 | 0.86 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0016325 | 0.0016325 | 0.0016325 | 0.0 | 0.01 Other | | 0.9609 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 690022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690022 -333.68234 -333.68234 93.150314 -190.65046 -17.810133 487.91154 -333.68234 0 690100 -333.68377 -333.68377 0.32305047 0.80850726 1.9226947 -1.7620505 -333.68377 0 690200 -333.68378 -333.68378 -0.53694381 -1.1336835 -0.60975918 0.1326113 -333.68378 0 690300 -333.68378 -333.68378 -0.42312252 -0.55391199 0.79417905 -1.5096346 -333.68378 0 690400 -333.68378 -333.68378 -0.016760477 -0.10287951 0.17638846 -0.12379038 -333.68378 0 690500 -333.68378 -333.68378 0.040881591 0.063781883 0.023823847 0.035039042 -333.68378 0 690600 -333.68378 -333.68378 0.0042395206 0.0052848917 0.0056098939 0.0018237762 -333.68378 0 690700 -333.68378 -333.68378 0.00022540299 0.00034418222 0.00033860235 -6.5756091e-06 -333.68378 0 690800 -333.68378 -333.68378 2.7478186e-07 4.8590592e-07 -1.2921802e-07 4.6765769e-07 -333.68378 0 690900 -333.68378 -333.68378 -6.8684485e-08 -4.3145554e-08 -9.4039886e-08 -6.8868017e-08 -333.68378 0 690953 -333.68378 -333.68378 7.6955606e-10 8.6617455e-09 -3.9535084e-09 -2.399569e-09 -333.68378 0 Loop time of 26.3511 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 = -333.682340802 -333.683780556 -333.683780556 Force two-norm initial, final = 0.647391 1.38829e-11 Force max component initial, final = 0.583782 1.03667e-11 Final line search alpha, max atom move = 1 1.03667e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.329 | 24.329 | 24.329 | 0.0 | 92.33 Neigh | 0.27622 | 0.27622 | 0.27622 | 0.0 | 1.05 Comm | 0.49074 | 0.49074 | 0.49074 | 0.0 | 1.86 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.022466 | 0.022466 | 0.022466 | 0.0 | 0.09 Other | | 1.232 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46104 ave 46104 max 46104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46104 Ave neighs/atom = 397.448 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 : 690953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690953 -333.63645 -333.63645 62.307219 -137.68671 -13.110819 337.71919 -333.63645 0 691000 -333.63712 -333.63712 0.88636504 3.1222886 -0.01681067 -0.44638281 -333.63712 0 691100 -333.63715 -333.63715 -1.452759 2.0568757 -5.6511175 -0.7640352 -333.63715 0 691200 -333.63715 -333.63715 -0.33671885 -0.47139643 -0.043316917 -0.49544318 -333.63715 0 691300 -333.63715 -333.63715 -0.16535404 -0.24560357 -0.13689849 -0.11356006 -333.63715 0 691400 -333.63715 -333.63715 0.0085532529 0.013783125 0.018660049 -0.0067834152 -333.63715 0 691500 -333.63715 -333.63715 0.0019732562 0.001635793 -0.0074706291 0.011754605 -333.63715 0 691600 -333.63715 -333.63715 5.2745158e-05 -9.0033834e-06 -0.00018029082 0.00034752967 -333.63715 0 691700 -333.63715 -333.63715 2.1171773e-06 2.7857745e-06 2.2053014e-06 1.3604561e-06 -333.63715 0 691800 -333.63715 -333.63715 3.2205891e-08 8.5714456e-08 3.8474319e-08 -2.7571101e-08 -333.63715 0 691818 -333.63715 -333.63715 3.9408062e-08 5.8290845e-08 3.8675512e-08 2.1257829e-08 -333.63715 0 Loop time of 24.7344 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 = -333.636453841 -333.637149884 -333.637149884 Force two-norm initial, final = 0.450752 9.19275e-11 Force max component initial, final = 0.404145 6.97702e-11 Final line search alpha, max atom move = 1 6.97702e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.351 | 22.351 | 22.351 | 0.0 | 90.36 Neigh | 0.5769 | 0.5769 | 0.5769 | 0.0 | 2.33 Comm | 0.66719 | 0.66719 | 0.66719 | 0.0 | 2.70 Output | 0.020707 | 0.020707 | 0.020707 | 0.0 | 0.08 Modify | 0.022289 | 0.022289 | 0.022289 | 0.0 | 0.09 Other | | 1.096 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691818 -333.61149 -333.61149 33.905047 -76.95573 -5.4994953 184.17037 -333.61149 0 691900 -333.6117 -333.6117 -0.2917161 5.9826335 -9.8530357 2.9952539 -333.6117 0 692000 -333.6117 -333.6117 -0.94395664 -0.56987049 -1.4448973 -0.8171021 -333.6117 0 692099 -333.6117 -333.6117 0.0064238856 0.0034895333 0.010832979 0.0049491448 -333.6117 0 Loop time of 8.02255 on 1 procs for 281 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.611489202 -333.611704069 -333.611704069 Force two-norm initial, final = 0.246834 2.66466e-05 Force max component initial, final = 0.22042 1.29657e-05 Final line search alpha, max atom move = 1 1.29657e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.352 | 7.352 | 7.352 | 0.0 | 91.64 Neigh | 0.18788 | 0.18788 | 0.18788 | 0.0 | 2.34 Comm | 0.14328 | 0.14328 | 0.14328 | 0.0 | 1.79 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.01 Other | | 0.3387 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46108 ave 46108 max 46108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46108 Ave neighs/atom = 397.483 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692099 -333.60776 -333.60776 3.5924303 -15.635204 3.9119222 22.500572 -333.60776 0 692100 -333.60776 -333.60776 -4.0719081 -1.6265602 -0.38657631 -10.202588 -333.60776 0 692200 -333.60777 -333.60777 0.061020878 0.7020099 0.078889829 -0.5978371 -333.60777 0 692300 -333.60777 -333.60777 -0.063631689 0.031183322 -0.13201731 -0.090061083 -333.60777 0 692400 -333.60777 -333.60777 -0.0056489955 -0.018461438 0.016803024 -0.015288573 -333.60777 0 692475 -333.60777 -333.60777 -0.00025335304 -0.0062564207 0.0087184477 -0.0032220862 -333.60777 0 Loop time of 10.5526 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.607756869 -333.607773574 -333.607773574 Force two-norm initial, final = 0.0372218 2.73798e-05 Force max component initial, final = 0.026931 1.04351e-05 Final line search alpha, max atom move = 1 1.04351e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.756 | 9.756 | 9.756 | 0.0 | 92.45 Neigh | 0.089215 | 0.089215 | 0.089215 | 0.0 | 0.85 Comm | 0.1293 | 0.1293 | 0.1293 | 0.0 | 1.23 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.01 Other | | 0.5771 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 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 : 692475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692475 -333.62537 -333.62537 -14.682552 55.85076 15.373442 -115.27186 -333.62537 0 692500 -333.62546 -333.62546 5.4140987 -9.6410304 1.0337744 24.849552 -333.62546 0 692600 -333.62547 -333.62547 -1.3614448 0.28659558 -2.3231956 -2.0477344 -333.62547 0 692700 -333.62547 -333.62547 -0.089112024 0.59952306 0.60129586 -1.468155 -333.62547 0 692800 -333.62547 -333.62547 -0.053033789 -0.10046927 0.008912854 -0.067544948 -333.62547 0 692900 -333.62547 -333.62547 -0.00015012301 0.00055349409 -0.00020662687 -0.00079723624 -333.62547 0 693000 -333.62547 -333.62547 -2.3903633e-05 -3.7472319e-05 -2.5151316e-05 -9.0872647e-06 -333.62547 0 693100 -333.62547 -333.62547 -1.027718e-06 -1.1119905e-06 -1.0497685e-07 -1.8661866e-06 -333.62547 0 693200 -333.62547 -333.62547 2.5402987e-08 -2.8439409e-08 1.4675441e-08 8.9972929e-08 -333.62547 0 693300 -333.62547 -333.62547 2.0269081e-10 2.8684949e-09 2.8896965e-09 -5.150119e-09 -333.62547 0 693400 -333.62547 -333.62547 -4.7312576e-10 2.7039532e-09 2.0593477e-09 -6.1826782e-09 -333.62547 0 693413 -333.62547 -333.62547 -7.5153636e-11 -5.903208e-09 -4.358564e-09 1.0036311e-08 -333.62547 0 Loop time of 26.2015 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 = -333.625367645 -333.625468442 -333.625468442 Force two-norm initial, final = 0.1603 1.6059e-11 Force max component initial, final = 0.13797 1.20129e-11 Final line search alpha, max atom move = 1 1.20129e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.355 | 24.355 | 24.355 | 0.0 | 92.95 Neigh | 0.24885 | 0.24885 | 0.24885 | 0.0 | 0.95 Comm | 0.42323 | 0.42323 | 0.42323 | 0.0 | 1.62 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.022374 | 0.022374 | 0.022374 | 0.0 | 0.09 Other | | 1.152 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 397.552 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 : 693413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693413 -333.66408 -333.66408 -57.97886 98.847723 12.587 -285.3713 -333.66408 0 693500 -333.66457 -333.66457 4.2331317 2.6349461 5.0849856 4.9794634 -333.66457 0 693600 -333.66458 -333.66458 0.82710377 0.2032464 1.5437379 0.73432698 -333.66458 0 693700 -333.66458 -333.66458 -0.14133573 -0.20329841 -0.10146439 -0.11924439 -333.66458 0 693800 -333.66458 -333.66458 -0.063102737 -0.022519112 -0.10076028 -0.06602882 -333.66458 0 693900 -333.66458 -333.66458 0.00084622724 0.011756788 0.00034555578 -0.0095636621 -333.66458 0 693959 -333.66458 -333.66458 -0.0010082976 0.0021793939 -0.0053304106 0.00012612401 -333.66458 0 Loop time of 15.5399 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 = -333.664079511 -333.664576412 -333.664576412 Force two-norm initial, final = 0.37327 7.09777e-06 Force max component initial, final = 0.341553 6.37931e-06 Final line search alpha, max atom move = 1 6.37931e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.127 | 14.127 | 14.127 | 0.0 | 90.91 Neigh | 0.4488 | 0.4488 | 0.4488 | 0.0 | 2.89 Comm | 0.24336 | 0.24336 | 0.24336 | 0.0 | 1.57 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.01 Other | | 0.7192 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46125 ave 46125 max 46125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46125 Ave neighs/atom = 397.629 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 : 693959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693959 -333.7234 -333.7234 -79.484822 155.27492 22.971443 -416.70083 -333.7234 0 694000 -333.72442 -333.72442 -3.3068099 -14.90327 29.700937 -24.718097 -333.72442 0 694100 -333.7245 -333.7245 -0.65600737 1.9684262 -0.24666137 -3.6897869 -333.7245 0 694200 -333.72451 -333.72451 1.8162442 3.8972359 0.43412816 1.1173687 -333.72451 0 694300 -333.72451 -333.72451 -0.94059941 -0.89938616 -0.39658742 -1.5258247 -333.72451 0 694400 -333.72451 -333.72451 0.0020123212 0.0024525986 -0.018612612 0.022196977 -333.72451 0 694440 -333.72451 -333.72451 0.016059148 0.04216222 0.025566973 -0.019551751 -333.72451 0 Loop time of 14.0015 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 = -333.723396814 -333.724507398 -333.724507398 Force two-norm initial, final = 0.550489 6.37799e-05 Force max component initial, final = 0.498684 5.04449e-05 Final line search alpha, max atom move = 1 5.04449e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.602 | 12.602 | 12.602 | 0.0 | 90.01 Neigh | 0.58639 | 0.58639 | 0.58639 | 0.0 | 4.19 Comm | 0.28241 | 0.28241 | 0.28241 | 0.0 | 2.02 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.01 Other | | 0.5291 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694440 -333.80228 -333.80228 -107.59464 203.15951 28.580483 -554.52391 -333.80228 0 694500 -333.80414 -333.80414 12.509108 47.16044 4.5816793 -14.214794 -333.80414 0 694600 -333.80424 -333.80424 5.7069222 9.3014688 2.0594862 5.7598115 -333.80424 0 694700 -333.80424 -333.80424 -0.0016162516 0.2353458 0.15663917 -0.39683372 -333.80424 0 694800 -333.80424 -333.80424 -0.089714055 0.29049236 -0.54682858 -0.012805947 -333.80424 0 694900 -333.80424 -333.80424 0.012319273 -0.022576941 0.032890341 0.02664442 -333.80424 0 694904 -333.80424 -333.80424 0.013836684 0.091626338 -0.016701286 -0.033415 -333.80424 0 Loop time of 13.8478 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.802280934 -333.804238273 -333.804238273 Force two-norm initial, final = 0.730479 0.000118931 Force max component initial, final = 0.663525 0.0001096 Final line search alpha, max atom move = 1 0.0001096 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.813 | 11.813 | 11.813 | 0.0 | 85.31 Neigh | 0.96824 | 0.96824 | 0.96824 | 0.0 | 6.99 Comm | 0.2791 | 0.2791 | 0.2791 | 0.0 | 2.02 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.017237 | 0.017237 | 0.017237 | 0.0 | 0.12 Other | | 0.7696 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46101 ave 46101 max 46101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46101 Ave neighs/atom = 397.422 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 : 694904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694904 -333.89939 -333.89939 -128.31135 247.06848 37.067141 -669.06966 -333.89939 0 695000 -333.90227 -333.90227 11.882677 26.226083 5.7258274 3.696121 -333.90227 0 695100 -333.90231 -333.90231 -0.18455355 0.50084721 -0.03655297 -1.0179549 -333.90231 0 695200 -333.90231 -333.90231 0.47052524 0.54840284 0.50938162 0.35379125 -333.90231 0 695300 -333.90231 -333.90231 0.0036143039 0.35282028 0.12390204 -0.46587941 -333.90231 0 695400 -333.90231 -333.90231 0.00020234894 0.00012434438 0.0011419577 -0.00065925527 -333.90231 0 695500 -333.90231 -333.90231 4.0375953e-05 -0.00012989364 0.00021172571 3.9295784e-05 -333.90231 0 695554 -333.90231 -333.90231 -1.2304691e-06 6.5547215e-07 -2.799084e-06 -1.5477954e-06 -333.90231 0 Loop time of 19.025 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 = -333.899391257 -333.902312617 -333.902312617 Force two-norm initial, final = 0.882573 4.56742e-09 Force max component initial, final = 0.800428 3.34806e-09 Final line search alpha, max atom move = 1 3.34806e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.803 | 16.803 | 16.803 | 0.0 | 88.32 Neigh | 0.80417 | 0.80417 | 0.80417 | 0.0 | 4.23 Comm | 0.3744 | 0.3744 | 0.3744 | 0.0 | 1.97 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.001425 | 0.001425 | 0.001425 | 0.0 | 0.01 Other | | 1.042 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46080 ave 46080 max 46080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46080 Ave neighs/atom = 397.241 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 : 695554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695554 -334.01257 -334.01257 -140.5363 283.67359 52.648319 -757.93081 -334.01257 0 695600 -334.01619 -334.01619 -7.3124814 34.450223 -25.071604 -31.316063 -334.01619 0 695700 -334.01645 -334.01645 -24.971392 -12.843523 -9.162291 -52.908362 -334.01645 0 695800 -334.01647 -334.01647 -1.6840929 -0.78059449 -3.1363388 -1.1353455 -334.01647 0 695900 -334.01647 -334.01647 0.60101824 0.62004585 -0.029342131 1.212351 -334.01647 0 696000 -334.01648 -334.01648 -0.18321457 0.37126036 -0.84055749 -0.08034659 -334.01648 0 696100 -334.01648 -334.01648 0.098775799 0.18999304 0.046057113 0.060277246 -334.01648 0 696200 -334.01648 -334.01648 0.032557504 0.021635905 0.031035236 0.045001371 -334.01648 0 696269 -334.01648 -334.01648 -0.0056319936 -0.019630082 -0.013338932 0.016073034 -334.01648 0 Loop time of 22.5487 on 1 procs for 715 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.012572786 -334.0164751 -334.0164751 Force two-norm initial, final = 1.00281 4.17077e-05 Force max component initial, final = 0.906523 2.34671e-05 Final line search alpha, max atom move = 1 2.34671e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.093 | 20.093 | 20.093 | 0.0 | 89.11 Neigh | 1.0775 | 1.0775 | 1.0775 | 0.0 | 4.78 Comm | 0.21987 | 0.21987 | 0.21987 | 0.0 | 0.98 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0016017 | 0.0016017 | 0.0016017 | 0.0 | 0.01 Other | | 1.157 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7457 ave 7457 max 7457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 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 : 696269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696269 -334.139 -334.139 -157.45245 294.68278 78.099466 -845.13959 -334.139 0 696300 -334.14321 -334.14321 -33.650572 -77.344522 29.449097 -53.056292 -334.14321 0 696400 -334.14385 -334.14385 0.78757632 9.2210528 5.4132327 -12.271557 -334.14385 0 696500 -334.14385 -334.14385 -0.15538848 4.0466607 -0.5269717 -3.9858545 -334.14385 0 696600 -334.14385 -334.14385 -0.36112379 0.20993421 0.30184236 -1.5951479 -334.14385 0 696700 -334.14386 -334.14386 0.062221273 0.026746396 0.37667354 -0.21675612 -334.14386 0 696800 -334.14386 -334.14386 -0.0081058091 -0.012524882 -0.013903045 0.0021105 -334.14386 0 696900 -334.14386 -334.14386 0.0078965148 0.0083784858 0.0076930067 0.0076180519 -334.14386 0 697000 -334.14386 -334.14386 -0.0013779079 -0.0017939886 -0.0015543235 -0.00078541182 -334.14386 0 697100 -334.14386 -334.14386 3.8197672e-09 2.0667081e-07 -1.5244687e-07 -4.2764645e-08 -334.14386 0 697200 -334.14386 -334.14386 8.2680722e-10 -5.4373918e-11 -3.0965308e-09 5.6313264e-09 -334.14386 0 697251 -334.14386 -334.14386 -7.0435728e-10 5.6215423e-09 3.4825178e-09 -1.1217132e-08 -334.14386 0 Loop time of 28.8453 on 1 procs for 982 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 = -334.139003511 -334.143855459 -334.143855459 Force two-norm initial, final = 1.11036 1.97852e-11 Force max component initial, final = 1.01056 1.34151e-11 Final line search alpha, max atom move = 1 1.34151e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.217 | 26.217 | 26.217 | 0.0 | 90.89 Neigh | 0.56639 | 0.56639 | 0.56639 | 0.0 | 1.96 Comm | 0.5689 | 0.5689 | 0.5689 | 0.0 | 1.97 Output | 0.016761 | 0.016761 | 0.016761 | 0.0 | 0.06 Modify | 0.022477 | 0.022477 | 0.022477 | 0.0 | 0.08 Other | | 1.454 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46128 ave 46128 max 46128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46128 Ave neighs/atom = 397.655 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 : 697251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697251 -334.27465 -334.27465 -173.87219 280.60986 99.786341 -902.01276 -334.27465 0 697300 -334.28001 -334.28001 1.214317 -4.7000229 17.723725 -9.3807508 -334.28001 0 697400 -334.28032 -334.28032 -17.662736 8.9826979 -32.409004 -29.561901 -334.28032 0 697500 -334.28032 -334.28032 0.64515207 0.79090767 0.00020004551 1.1443485 -334.28032 0 697600 -334.28032 -334.28032 -0.34582116 -1.6936993 0.7032179 -0.046982084 -334.28032 0 697700 -334.28032 -334.28032 -0.095435241 -0.017933045 -0.081535312 -0.18683737 -334.28032 0 697800 -334.28032 -334.28032 -0.016948039 -0.028418114 -0.020892256 -0.0015337463 -334.28032 0 697900 -334.28032 -334.28032 0.0054836523 0.047902993 0.0028697365 -0.034321773 -334.28032 0 698000 -334.28032 -334.28032 0.0014739491 0.0038465318 0.0045469578 -0.0039716421 -334.28032 0 698100 -334.28032 -334.28032 0.00038153896 -0.00069757014 -0.002436925 0.004279112 -334.28032 0 698136 -334.28032 -334.28032 0.00022048492 0.0041395139 0.0039042825 -0.0073823416 -334.28032 0 Loop time of 26.9417 on 1 procs for 885 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 = -334.274653941 -334.280322471 -334.280322471 Force two-norm initial, final = 1.17426 1.34241e-05 Force max component initial, final = 1.07825 8.82663e-06 Final line search alpha, max atom move = 1 8.82663e-06 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.211 | 24.211 | 24.211 | 0.0 | 89.87 Neigh | 0.8189 | 0.8189 | 0.8189 | 0.0 | 3.04 Comm | 0.45962 | 0.45962 | 0.45962 | 0.0 | 1.71 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0019791 | 0.0019791 | 0.0019791 | 0.0 | 0.01 Other | | 1.449 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46176 ave 46176 max 46176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46176 Ave neighs/atom = 398.069 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 : 698136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698136 -334.4148 -334.4148 -172.41076 257.04429 124.61565 -898.89224 -334.4148 0 698200 -334.42027 -334.42027 -13.3055 -54.142946 -13.297538 27.523984 -334.42027 0 698300 -334.42062 -334.42062 -4.4854702 -7.580574 0.90770915 -6.7835457 -334.42062 0 698400 -334.42064 -334.42064 1.7245712 3.722116 4.2549705 -2.8033728 -334.42064 0 698500 -334.42064 -334.42064 -0.20180559 -0.1974599 -0.25587596 -0.15208092 -334.42064 0 698584 -334.42064 -334.42064 -0.00049326711 0.020838891 0.0047625386 -0.027081231 -334.42064 0 Loop time of 14.4096 on 1 procs for 448 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 = -334.414800315 -334.420639736 -334.420639736 Force two-norm initial, final = 1.16754 6.57044e-05 Force max component initial, final = 1.07418 3.237e-05 Final line search alpha, max atom move = 1 3.237e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.132 | 12.132 | 12.132 | 0.0 | 84.20 Neigh | 1.3004 | 1.3004 | 1.3004 | 0.0 | 9.02 Comm | 0.27993 | 0.27993 | 0.27993 | 0.0 | 1.94 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.01 Other | | 0.6958 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46209 ave 46209 max 46209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46209 Ave neighs/atom = 398.353 Neighbor list builds = 134 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 : 698584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698584 -334.55264 -334.55264 -169.72934 201.41764 152.82365 -863.42932 -334.55264 0 698600 -334.55723 -334.55723 -11.397192 -50.582845 11.20533 5.1859395 -334.55723 0 698700 -334.55818 -334.55818 0.94361674 5.0397703 -15.293208 13.084288 -334.55818 0 698800 -334.5582 -334.5582 -0.21005185 -0.48993903 1.0858948 -1.2261113 -334.5582 0 698900 -334.5582 -334.5582 0.15584288 0.27214009 0.19693747 -0.0015489388 -334.5582 0 699000 -334.5582 -334.5582 0.031888122 0.043827045 0.04735977 0.0044775499 -334.5582 0 699084 -334.5582 -334.5582 -0.023525304 -0.020186432 -0.023284418 -0.027105063 -334.5582 0 Loop time of 15.6409 on 1 procs for 500 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 = -334.552638633 -334.558204921 -334.558204921 Force two-norm initial, final = 1.11506 4.9345e-05 Force max component initial, final = 1.0315 3.23892e-05 Final line search alpha, max atom move = 1 3.23892e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.498 | 13.498 | 13.498 | 0.0 | 86.30 Neigh | 0.79805 | 0.79805 | 0.79805 | 0.0 | 5.10 Comm | 0.39133 | 0.39133 | 0.39133 | 0.0 | 2.50 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.01 Other | | 0.952 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46217 ave 46217 max 46217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46217 Ave neighs/atom = 398.422 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 : 699084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699084 -334.68074 -334.68074 -152.86652 137.58546 191.7124 -787.89743 -334.68074 0 699100 -334.68468 -334.68468 -39.020742 -56.784687 -25.653704 -34.623836 -334.68468 0 699200 -334.6855 -334.6855 -10.824178 -20.204816 -6.8443037 -5.4234153 -334.6855 0 699300 -334.68551 -334.68551 -0.20003328 0.33976998 -1.9154192 0.97554942 -334.68551 0 699400 -334.68552 -334.68552 0.91882423 1.5552107 0.65321177 0.54805023 -334.68552 0 699500 -334.68552 -334.68552 0.04585441 0.033135837 0.07039649 0.034030903 -334.68552 0 699600 -334.68552 -334.68552 -0.0034847676 -0.016937286 0.021450664 -0.014967681 -334.68552 0 699647 -334.68552 -334.68552 -0.00079173779 -0.0012643952 6.5022124e-05 -0.0011758403 -334.68552 0 Loop time of 17.4211 on 1 procs for 563 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.680738533 -334.685515874 -334.685515874 Force two-norm initial, final = 1.01978 2.69892e-06 Force max component initial, final = 0.941004 1.50948e-06 Final line search alpha, max atom move = 1 1.50948e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.255 | 15.255 | 15.255 | 0.0 | 87.57 Neigh | 0.91704 | 0.91704 | 0.91704 | 0.0 | 5.26 Comm | 0.33384 | 0.33384 | 0.33384 | 0.0 | 1.92 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 0.01 Other | | 0.9135 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46018 ave 46018 max 46018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46018 Ave neighs/atom = 396.707 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 : 699647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699647 -334.79169 -334.79169 -131.15254 48.283264 230.18296 -671.92385 -334.79169 0 699700 -334.79508 -334.79508 -1.0433863 -8.2530605 7.0217534 -1.8988517 -334.79508 0 699800 -334.79526 -334.79526 9.960674 13.827636 4.6881641 11.366221 -334.79526 0 699900 -334.79526 -334.79526 -0.022276798 -0.37549309 -0.27697148 0.58563418 -334.79526 0 700000 -334.79526 -334.79526 -0.049683462 -0.0057759702 0.61760597 -0.76088039 -334.79526 0 700047 -334.79526 -334.79526 0.0026831408 -0.0024627216 0.0088863371 0.0016258068 -334.79526 0 Loop time of 12.3266 on 1 procs for 400 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 = -334.791686958 -334.795261585 -334.795261585 Force two-norm initial, final = 0.882231 2.79007e-05 Force max component initial, final = 0.802304 1.0607e-05 Final line search alpha, max atom move = 1 1.0607e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.945 | 10.945 | 10.945 | 0.0 | 88.80 Neigh | 0.4641 | 0.4641 | 0.4641 | 0.0 | 3.77 Comm | 0.30016 | 0.30016 | 0.30016 | 0.0 | 2.44 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.021272 | 0.021272 | 0.021272 | 0.0 | 0.17 Other | | 0.5954 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46058 ave 46058 max 46058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46058 Ave neighs/atom = 397.052 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 : 700047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700047 -334.87884 -334.87884 -114.21957 -60.829312 245.42481 -527.25422 -334.87884 0 700100 -334.88096 -334.88096 -33.895933 -44.974949 -37.890101 -18.82275 -334.88096 0 700200 -334.88109 -334.88109 -2.3289084 -1.9484358 -2.5195601 -2.5187292 -334.88109 0 700300 -334.88109 -334.88109 -0.27594682 0.13577617 -0.16460044 -0.79901619 -334.88109 0 700400 -334.88109 -334.88109 -0.0056352282 0.20024445 -0.2393337 0.022183565 -334.88109 0 700458 -334.88109 -334.88109 -0.0096905368 -0.0031047246 -0.02432026 -0.0016466261 -334.88109 0 Loop time of 12.8186 on 1 procs for 411 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 = -334.878842462 -334.881089668 -334.881089668 Force two-norm initial, final = 0.722442 3.70654e-05 Force max component initial, final = 0.62944 2.90231e-05 Final line search alpha, max atom move = 1 2.90231e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.386 | 11.386 | 11.386 | 0.0 | 88.82 Neigh | 0.76791 | 0.76791 | 0.76791 | 0.0 | 5.99 Comm | 0.11757 | 0.11757 | 0.11757 | 0.0 | 0.92 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.01 Other | | 0.5465 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700458 -334.93786 -334.93786 -77.382502 -161.08478 281.70698 -352.7697 -334.93786 0 700500 -334.93888 -334.93888 -32.829478 -36.573008 -21.426255 -40.489169 -334.93888 0 700600 -334.93894 -334.93894 1.7443988 -4.7000829 3.150806 6.7824733 -334.93894 0 700700 -334.93894 -334.93894 -0.046220139 0.24450945 -0.089756126 -0.29341374 -334.93894 0 700800 -334.93894 -334.93894 0.060001287 -0.10909521 0.20744337 0.081655696 -334.93894 0 700900 -334.93894 -334.93894 -0.00089606227 -0.00022037531 -0.0013465351 -0.0011212764 -334.93894 0 701000 -334.93894 -334.93894 -1.3160663e-06 -6.8848051e-06 3.8951072e-06 -9.585009e-07 -334.93894 0 701015 -334.93894 -334.93894 2.4656132e-07 1.3851512e-06 3.1385312e-07 -9.5932039e-07 -334.93894 0 Loop time of 16.9268 on 1 procs for 557 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 = -334.937861584 -334.938938698 -334.938938698 Force two-norm initial, final = 0.585913 2.24348e-09 Force max component initial, final = 0.421071 1.65339e-09 Final line search alpha, max atom move = 1 1.65339e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.505 | 15.505 | 15.505 | 0.0 | 91.60 Neigh | 0.44577 | 0.44577 | 0.44577 | 0.0 | 2.63 Comm | 0.23182 | 0.23182 | 0.23182 | 0.0 | 1.37 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.022509 | 0.022509 | 0.022509 | 0.0 | 0.13 Other | | 0.721 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46086 ave 46086 max 46086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46086 Ave neighs/atom = 397.293 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 : 701015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701015 -334.96728 -334.96728 -28.531355 -244.15909 326.19803 -167.633 -334.96728 0 701100 -334.96763 -334.96763 -1.679535 -1.0400457 -2.6967188 -1.3018405 -334.96763 0 701200 -334.96763 -334.96763 0.01163576 0.048456041 0.078471024 -0.092019784 -334.96763 0 701300 -334.96763 -334.96763 -0.021127004 0.065887558 -0.033308464 -0.095960106 -334.96763 0 701312 -334.96763 -334.96763 -0.00088936254 0.002793863 -0.0086094351 0.0031474845 -334.96763 0 Loop time of 8.95005 on 1 procs for 297 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 = -334.967279315 -334.967628099 -334.967628099 Force two-norm initial, final = 0.529672 2.65966e-05 Force max component initial, final = 0.389313 1.02716e-05 Final line search alpha, max atom move = 1 1.02716e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0656 | 8.0656 | 8.0656 | 0.0 | 90.12 Neigh | 0.22827 | 0.22827 | 0.22827 | 0.0 | 2.55 Comm | 0.18331 | 0.18331 | 0.18331 | 0.0 | 2.05 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.01 Other | | 0.4721 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46092 ave 46092 max 46092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46092 Ave neighs/atom = 397.345 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 : 701312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701312 -334.96912 -334.96912 -2.2854283 -333.5446 334.58513 -7.8968228 -334.96912 0 701400 -334.96927 -334.96927 0.10623539 0.46541696 -0.14431722 -0.002393569 -334.96927 0 701500 -334.96927 -334.96927 0.12590312 0.015797186 0.16892194 0.19299025 -334.96927 0 701600 -334.96927 -334.96927 0.0059730972 0.020958816 -0.016235748 0.013196224 -334.96927 0 701700 -334.96927 -334.96927 4.6210116e-05 0.00032797725 -0.00020115149 1.180459e-05 -334.96927 0 701765 -334.96927 -334.96927 -4.4907938e-06 -4.4689982e-06 -4.5226494e-06 -4.4807339e-06 -334.96927 0 Loop time of 13.3384 on 1 procs for 453 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.969118046 -334.969265631 -334.969265631 Force two-norm initial, final = 0.564116 9.66182e-09 Force max component initial, final = 0.399307 5.39568e-09 Final line search alpha, max atom move = 1 5.39568e-09 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.427 | 12.427 | 12.427 | 0.0 | 93.16 Neigh | 0.049447 | 0.049447 | 0.049447 | 0.0 | 0.37 Comm | 0.29141 | 0.29141 | 0.29141 | 0.0 | 2.18 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.01 Other | | 0.5696 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 701765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701765 -334.94845 -334.94845 21.896439 -391.85663 332.20943 125.33652 -334.94845 0 701800 -334.94874 -334.94874 0.67774619 -3.9769516 3.7056815 2.3045087 -334.94874 0 701900 -334.94875 -334.94875 -1.8579531 -2.1930888 -4.1559334 0.77516274 -334.94875 0 702000 -334.94875 -334.94875 0.21036 -0.6998743 0.36888313 0.96207118 -334.94875 0 702100 -334.94875 -334.94875 -0.023865052 -0.053357101 0.019194977 -0.037433033 -334.94875 0 702119 -334.94875 -334.94875 -2.6786812e-05 -0.00034087988 0.00042511936 -0.00016459991 -334.94875 0 Loop time of 10.6697 on 1 procs for 354 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 = -334.948453167 -334.948747063 -334.948747063 Force two-norm initial, final = 0.632858 7.99901e-06 Force max component initial, final = 0.467656 1.47935e-06 Final line search alpha, max atom move = 1 1.47935e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7213 | 9.7213 | 9.7213 | 0.0 | 91.11 Neigh | 0.23909 | 0.23909 | 0.23909 | 0.0 | 2.24 Comm | 0.18939 | 0.18939 | 0.18939 | 0.0 | 1.78 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.01 Other | | 0.5189 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45850 ave 45850 max 45850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45850 Ave neighs/atom = 395.259 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702119 -334.91198 -334.91198 45.49522 -407.60877 319.59482 224.49961 -334.91198 0 702200 -334.91252 -334.91252 5.5280778 3.8440773 16.505942 -3.7657854 -334.91252 0 702300 -334.91253 -334.91253 -0.92542601 -2.1616717 0.62563795 -1.2402442 -334.91253 0 702400 -334.91253 -334.91253 -0.84827915 -1.9786508 0.4972087 -1.0633953 -334.91253 0 702500 -334.91253 -334.91253 -0.011754361 -0.077483193 -0.055734412 0.09795452 -334.91253 0 702600 -334.91253 -334.91253 -0.055352295 -0.04048394 -0.063567458 -0.062005488 -334.91253 0 702671 -334.91253 -334.91253 -0.002297224 -0.007421048 -0.0058944426 0.0064238186 -334.91253 0 Loop time of 16.5087 on 1 procs for 552 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 = -334.911975673 -334.912528996 -334.912528996 Force two-norm initial, final = 0.678567 1.37576e-05 Force max component initial, final = 0.486469 8.86085e-06 Final line search alpha, max atom move = 1 8.86085e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.98 | 14.98 | 14.98 | 0.0 | 90.74 Neigh | 0.38199 | 0.38199 | 0.38199 | 0.0 | 2.31 Comm | 0.26951 | 0.26951 | 0.26951 | 0.0 | 1.63 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.018034 | 0.018034 | 0.018034 | 0.0 | 0.11 Other | | 0.8585 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45816 ave 45816 max 45816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45816 Ave neighs/atom = 394.966 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 : 702671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702671 -334.86693 -334.86693 62.19279 -385.76176 291.0559 281.28423 -334.86693 0 702700 -334.8676 -334.8676 -6.6479028 -13.702993 -6.7289101 0.48819505 -334.8676 0 702800 -334.86766 -334.86766 -1.3701358 -2.4293849 -0.30490228 -1.3761202 -334.86766 0 702900 -334.86766 -334.86766 0.33593242 0.69009555 -0.40618996 0.72389167 -334.86766 0 703000 -334.86766 -334.86766 0.0090522569 0.020651979 0.015356379 -0.0088515874 -334.86766 0 703031 -334.86766 -334.86766 0.033127159 0.029814441 0.03476827 0.034798764 -334.86766 0 Loop time of 11.2093 on 1 procs for 360 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.866927413 -334.867662007 -334.867662007 Force two-norm initial, final = 0.674767 6.87988e-05 Force max component initial, final = 0.460423 4.15299e-05 Final line search alpha, max atom move = 1 4.15299e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.933 | 9.933 | 9.933 | 0.0 | 88.61 Neigh | 0.5568 | 0.5568 | 0.5568 | 0.0 | 4.97 Comm | 0.23589 | 0.23589 | 0.23589 | 0.0 | 2.10 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.01 Other | | 0.4826 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45589 ave 45589 max 45589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45589 Ave neighs/atom = 393.009 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703031 -334.82029 -334.82029 57.806666 -347.82205 248.03052 273.21153 -334.82029 0 703100 -334.821 -334.821 -0.86555608 0.0045850064 -0.98032596 -1.6209273 -334.821 0 703200 -334.82101 -334.82101 -0.21421575 -1.0671936 -0.5845104 1.0090567 -334.82101 0 703300 -334.82101 -334.82101 0.20089866 0.21600486 0.30356761 0.083123507 -334.82101 0 703336 -334.82101 -334.82101 -0.030444719 -0.054773231 -0.064621073 0.028060146 -334.82101 0 Loop time of 9.56482 on 1 procs for 305 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.82028697 -334.821013734 -334.821013734 Force two-norm initial, final = 0.614015 0.000118102 Force max component initial, final = 0.415175 7.71242e-05 Final line search alpha, max atom move = 1 7.71242e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6633 | 8.6633 | 8.6633 | 0.0 | 90.57 Neigh | 0.51698 | 0.51698 | 0.51698 | 0.0 | 5.41 Comm | 0.14968 | 0.14968 | 0.14968 | 0.0 | 1.56 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.01 Other | | 0.234 | | | 2.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45632 ave 45632 max 45632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45632 Ave neighs/atom = 393.379 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 : 703336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703336 -334.77761 -334.77761 42.787522 -316.85264 198.76014 246.45507 -334.77761 0 703400 -334.77819 -334.77819 14.177768 18.105035 5.6990351 18.729235 -334.77819 0 703500 -334.7782 -334.7782 0.8811424 0.44669406 0.35444736 1.8422858 -334.7782 0 703600 -334.7782 -334.7782 0.81678828 0.40359906 1.3461226 0.70064315 -334.7782 0 703700 -334.7782 -334.7782 0.12912394 0.14634855 0.091453113 0.14957016 -334.7782 0 703800 -334.7782 -334.7782 0.090282429 0.10788255 0.095920243 0.067044498 -334.7782 0 703900 -334.7782 -334.7782 0.0058014706 0.0056778886 0.0028209767 0.0089055463 -334.7782 0 704000 -334.7782 -334.7782 0.00020184572 0.00044328558 -0.00034974543 0.00051199703 -334.7782 0 704100 -334.7782 -334.7782 -1.900622e-06 -1.3614626e-06 -2.6101291e-06 -1.7302743e-06 -334.7782 0 704199 -334.7782 -334.7782 -1.1030598e-09 -2.5933996e-08 1.4176995e-08 8.4478223e-09 -334.7782 0 Loop time of 25.762 on 1 procs for 863 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 = -334.777613998 -334.778196615 -334.778196615 Force two-norm initial, final = 0.542901 3.77477e-11 Force max component initial, final = 0.378242 3.0969e-11 Final line search alpha, max atom move = 1 3.0969e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.936 | 23.936 | 23.936 | 0.0 | 92.91 Neigh | 0.24491 | 0.24491 | 0.24491 | 0.0 | 0.95 Comm | 0.45536 | 0.45536 | 0.45536 | 0.0 | 1.77 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0024972 | 0.0024972 | 0.0024972 | 0.0 | 0.01 Other | | 1.122 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45603 ave 45603 max 45603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45603 Ave neighs/atom = 393.129 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 : 704199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704199 -334.74319 -334.74319 36.108389 -253.69839 149.69804 212.32552 -334.74319 0 704200 -334.74326 -334.74326 -37.505645 -40.178618 5.2341754 -77.572492 -334.74326 0 704300 -334.74357 -334.74357 -0.90706656 -3.7407567 1.5621529 -0.54259582 -334.74357 0 704400 -334.74357 -334.74357 0.18326385 0.23585407 0.092595292 0.2213422 -334.74357 0 704500 -334.74357 -334.74357 0.064928174 0.013790773 0.11056339 0.070430362 -334.74357 0 704600 -334.74357 -334.74357 -0.17485018 -0.29651424 -0.11948691 -0.1085494 -334.74357 0 704700 -334.74357 -334.74357 -5.3291723e-05 9.3143277e-05 -5.4034782e-05 -0.00019898366 -334.74357 0 704800 -334.74357 -334.74357 -5.3719246e-06 -3.5197677e-06 -3.9150564e-08 -1.2556856e-05 -334.74357 0 704900 -334.74357 -334.74357 4.1043737e-09 -4.1085316e-08 4.047883e-08 1.2919608e-08 -334.74357 0 704981 -334.74357 -334.74357 -1.9411009e-08 -2.2539425e-08 -1.1159634e-08 -2.4533968e-08 -334.74357 0 Loop time of 23.395 on 1 procs for 782 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 = -334.743187859 -334.743572691 -334.743572691 Force two-norm initial, final = 0.440076 4.76332e-11 Force max component initial, final = 0.30287 2.92868e-11 Final line search alpha, max atom move = 1 2.92868e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.604 | 21.604 | 21.604 | 0.0 | 92.34 Neigh | 0.19947 | 0.19947 | 0.19947 | 0.0 | 0.85 Comm | 0.46035 | 0.46035 | 0.46035 | 0.0 | 1.97 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 0.01 Other | | 1.129 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45635 ave 45635 max 45635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45635 Ave neighs/atom = 393.405 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704981 -334.72021 -334.72021 11.308496 -175.85512 95.563278 114.21733 -334.72021 0 705000 -334.72035 -334.72035 2.3148523 -0.3048508 -17.097705 24.347112 -334.72035 0 705100 -334.72037 -334.72037 -0.54803777 -0.5516081 1.0680179 -2.1605231 -334.72037 0 705200 -334.72037 -334.72037 -0.076335226 -0.0011869512 -0.13770671 -0.090112013 -334.72037 0 705300 -334.72037 -334.72037 -0.022051913 -0.068089149 0.0020457245 -0.000112315 -334.72037 0 705400 -334.72037 -334.72037 0.0039638353 0.11327336 0.09445208 -0.19583393 -334.72037 0 705500 -334.72037 -334.72037 -0.022908575 0.033926139 -0.033355694 -0.06929617 -334.72037 0 705516 -334.72037 -334.72037 -0.042806187 -0.0086756072 -0.066983944 -0.052759009 -334.72037 0 Loop time of 16.0821 on 1 procs for 535 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 = -334.720210616 -334.720365323 -334.720365323 Force two-norm initial, final = 0.279614 0.000103944 Force max component initial, final = 0.20995 7.99656e-05 Final line search alpha, max atom move = 1 7.99656e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.003 | 15.003 | 15.003 | 0.0 | 93.29 Neigh | 0.27739 | 0.27739 | 0.27739 | 0.0 | 1.72 Comm | 0.25308 | 0.25308 | 0.25308 | 0.0 | 1.57 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.01 Other | | 0.5476 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45657 ave 45657 max 45657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45657 Ave neighs/atom = 393.595 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 : 705516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705516 -334.71059 -334.71059 4.3792137 -69.813784 38.679111 44.272314 -334.71059 0 705600 -334.71062 -334.71062 -0.46171614 -0.29433674 0.81532266 -1.9061343 -334.71062 0 705700 -334.71062 -334.71062 -0.091429472 -0.54907536 -0.21041056 0.4851975 -334.71062 0 705800 -334.71062 -334.71062 -0.39915489 -0.21576162 -0.79309239 -0.18861067 -334.71062 0 705900 -334.71062 -334.71062 -0.0015309072 0.0020335473 0.0058364301 -0.012462699 -334.71062 0 706000 -334.71062 -334.71062 -1.1530972e-05 -0.00011696117 9.1494985e-05 -9.1267315e-06 -334.71062 0 706002 -334.71062 -334.71062 -5.6527627e-05 0.00030401861 0.00011863514 -0.00059223663 -334.71062 0 Loop time of 14.4652 on 1 procs for 486 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 = -334.710593101 -334.710622889 -334.710622889 Force two-norm initial, final = 0.111268 1.04125e-06 Force max component initial, final = 0.0833513 7.07062e-07 Final line search alpha, max atom move = 1 7.07062e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.35 | 13.35 | 13.35 | 0.0 | 92.29 Neigh | 0.082415 | 0.082415 | 0.082415 | 0.0 | 0.57 Comm | 0.18307 | 0.18307 | 0.18307 | 0.0 | 1.27 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.01 Other | | 0.8481 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45685 ave 45685 max 45685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45685 Ave neighs/atom = 393.836 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 : 706002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706002 -334.71507 -334.71507 -10.131216 22.742129 -18.961828 -34.173948 -334.71507 0 706100 -334.71508 -334.71508 -0.99834573 -1.9576414 -1.8055681 0.76817235 -334.71508 0 706200 -334.71508 -334.71508 -0.019221496 0.58697411 -0.12317172 -0.52146688 -334.71508 0 706300 -334.71508 -334.71508 0.19419197 -0.18001685 0.23048004 0.53211272 -334.71508 0 706400 -334.71508 -334.71508 0.009395445 -0.016166607 0.01254869 0.031804251 -334.71508 0 706500 -334.71508 -334.71508 0.011982416 0.018300843 0.0028102484 0.014836157 -334.71508 0 706600 -334.71508 -334.71508 1.7419857e-05 0.00019548352 -0.00012417142 -1.9052527e-05 -334.71508 0 706611 -334.71508 -334.71508 -6.2436563e-06 -4.9189289e-06 1.8309229e-05 -3.2121269e-05 -334.71508 0 Loop time of 17.988 on 1 procs for 609 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 = -334.715066165 -334.715077442 -334.715077442 Force two-norm initial, final = 0.0556305 9.67206e-08 Force max component initial, final = 0.0408009 3.83504e-08 Final line search alpha, max atom move = 1 3.83504e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.712 | 16.712 | 16.712 | 0.0 | 92.91 Neigh | 0.12297 | 0.12297 | 0.12297 | 0.0 | 0.68 Comm | 0.26133 | 0.26133 | 0.26133 | 0.0 | 1.45 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.017604 | 0.017604 | 0.017604 | 0.0 | 0.10 Other | | 0.8735 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45693 ave 45693 max 45693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45693 Ave neighs/atom = 393.905 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706611 -334.73325 -334.73325 -24.091014 114.42978 -80.508053 -106.19477 -334.73325 0 706700 -334.73336 -334.73336 4.4392362 0.21060948 5.3227058 7.7843935 -334.73336 0 706800 -334.73336 -334.73336 0.47348807 0.83460244 0.73123931 -0.14537754 -334.73336 0 706900 -334.73336 -334.73336 -0.25940921 -0.2249757 -0.38492123 -0.16833069 -334.73336 0 707000 -334.73336 -334.73336 0.028629421 -0.12194723 0.34004087 -0.13220537 -334.73336 0 707100 -334.73336 -334.73336 0.0028363429 -0.0015256301 0.0057116081 0.0043230507 -334.73336 0 707200 -334.73336 -334.73336 5.1175129e-05 2.8712734e-05 7.5169355e-05 4.9643299e-05 -334.73336 0 707300 -334.73336 -334.73336 3.5912846e-07 1.6596599e-07 4.4154899e-07 4.6987039e-07 -334.73336 0 707327 -334.73336 -334.73336 -9.9784118e-08 -8.9696842e-08 -2.5799143e-08 -1.8385637e-07 -334.73336 0 Loop time of 21.5029 on 1 procs for 716 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 = -334.73325263 -334.733361242 -334.733361242 Force two-norm initial, final = 0.213699 2.50932e-10 Force max component initial, final = 0.136618 2.19513e-10 Final line search alpha, max atom move = 1 2.19513e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.489 | 19.489 | 19.489 | 0.0 | 90.64 Neigh | 0.28066 | 0.28066 | 0.28066 | 0.0 | 1.31 Comm | 0.39949 | 0.39949 | 0.39949 | 0.0 | 1.86 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.022875 | 0.022875 | 0.022875 | 0.0 | 0.11 Other | | 1.31 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45697 ave 45697 max 45697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45697 Ave neighs/atom = 393.94 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 : 707327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707327 -334.76355 -334.76355 -35.688919 211.76095 -132.35655 -186.47116 -334.76355 0 707400 -334.76385 -334.76385 -1.4865431 -6.3547157 -0.78021484 2.6753013 -334.76385 0 707500 -334.76385 -334.76385 -0.8936561 -0.36731457 -1.8950253 -0.41862844 -334.76385 0 707600 -334.76386 -334.76386 -0.061199095 0.30123294 -0.29798849 -0.18684174 -334.76386 0 707700 -334.76386 -334.76386 0.018788557 0.040567057 0.057269058 -0.041470443 -334.76386 0 707800 -334.76386 -334.76386 0.00093186978 0.0069963184 0.0033813069 -0.0075820159 -334.76386 0 707896 -334.76386 -334.76386 3.3230014e-05 3.4376515e-05 3.2984756e-05 3.2328772e-05 -334.76386 0 Loop time of 16.3858 on 1 procs for 569 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.76355448 -334.763855113 -334.763855113 Force two-norm initial, final = 0.378016 1.06714e-07 Force max component initial, final = 0.252812 4.1031e-08 Final line search alpha, max atom move = 1 4.1031e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.783 | 14.783 | 14.783 | 0.0 | 90.22 Neigh | 0.37674 | 0.37674 | 0.37674 | 0.0 | 2.30 Comm | 0.26266 | 0.26266 | 0.26266 | 0.0 | 1.60 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.001302 | 0.001302 | 0.001302 | 0.0 | 0.01 Other | | 0.9616 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45717 ave 45717 max 45717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45717 Ave neighs/atom = 394.112 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 : 707896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707896 -334.80329 -334.80329 -33.368969 292.77958 -179.21427 -213.67221 -334.80329 0 707900 -334.80363 -334.80363 7.556375 -46.499545 -7.9889525 77.157623 -334.80363 0 708000 -334.80379 -334.80379 2.9959308 -1.777625 16.327086 -5.5616682 -334.80379 0 708100 -334.80379 -334.80379 0.057257325 -0.79714221 0.31500695 0.65390723 -334.80379 0 708200 -334.80379 -334.80379 0.10267961 0.24863368 0.50743149 -0.44802633 -334.80379 0 708300 -334.80379 -334.80379 0.26815831 0.18997208 0.28917414 0.3253287 -334.80379 0 708368 -334.80379 -334.80379 0.0010113364 -0.0022535642 0.010846324 -0.0055587505 -334.80379 0 Loop time of 13.7732 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 = -334.803287818 -334.803789895 -334.803789895 Force two-norm initial, final = 0.490344 1.69646e-05 Force max component initial, final = 0.349519 1.29496e-05 Final line search alpha, max atom move = 1 1.29496e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.367 | 12.367 | 12.367 | 0.0 | 89.79 Neigh | 0.51021 | 0.51021 | 0.51021 | 0.0 | 3.70 Comm | 0.21979 | 0.21979 | 0.21979 | 0.0 | 1.60 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.01 Other | | 0.6745 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45731 ave 45731 max 45731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45731 Ave neighs/atom = 394.233 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 : 708368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708368 -334.8486 -334.8486 -45.196716 343.4255 -229.07569 -249.93995 -334.8486 0 708400 -334.84922 -334.84922 -1.0083072 11.014729 -15.355733 1.3160818 -334.84922 0 708500 -334.84926 -334.84926 0.5868579 -11.250873 6.4791354 6.5323114 -334.84926 0 708600 -334.84926 -334.84926 -0.075201751 -0.064319274 -0.24959929 0.088313309 -334.84926 0 708700 -334.84926 -334.84926 -0.0096438225 -0.12942201 -0.012209354 0.11269989 -334.84926 0 708800 -334.84926 -334.84926 -0.026263335 -0.043871101 -0.029808928 -0.0051099769 -334.84926 0 708900 -334.84926 -334.84926 -0.000165524 0.00016428053 0.00045980074 -0.0011206533 -334.84926 0 709000 -334.84926 -334.84926 -5.5650305e-05 0.0003369633 -1.5664581e-05 -0.00048824963 -334.84926 0 709100 -334.84926 -334.84926 -4.468878e-06 -4.5980333e-06 -4.7250659e-06 -4.0835347e-06 -334.84926 0 709104 -334.84926 -334.84926 3.7667526e-06 -5.7738742e-06 1.3696505e-05 3.3776266e-06 -334.84926 0 Loop time of 21.343 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.848604523 -334.849261956 -334.849261956 Force two-norm initial, final = 0.584334 1.836e-08 Force max component initial, final = 0.409955 1.63523e-08 Final line search alpha, max atom move = 1 1.63523e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.208 | 19.208 | 19.208 | 0.0 | 89.99 Neigh | 0.88141 | 0.88141 | 0.88141 | 0.0 | 4.13 Comm | 0.39751 | 0.39751 | 0.39751 | 0.0 | 1.86 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0015471 | 0.0015471 | 0.0015471 | 0.0 | 0.01 Other | | 0.8547 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45763 ave 45763 max 45763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45763 Ave neighs/atom = 394.509 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709104 -334.8942 -334.8942 -55.385779 373.33486 -270.22965 -269.26255 -334.8942 0 709200 -334.89491 -334.89491 1.2815541 8.3076882 0.66669466 -5.1297207 -334.89491 0 709300 -334.89492 -334.89492 -0.16382627 -0.36618444 -0.0081370925 -0.11715727 -334.89492 0 709400 -334.89492 -334.89492 -0.048520254 0.15275844 -0.059059413 -0.23925979 -334.89492 0 709500 -334.89492 -334.89492 6.5071172e-06 0.00072792322 -0.00076780751 5.9405634e-05 -334.89492 0 709600 -334.89492 -334.89492 2.1607106e-07 6.302599e-07 -6.4408301e-07 6.6203629e-07 -334.89492 0 709700 -334.89492 -334.89492 -2.2775133e-08 -3.3898254e-08 -6.2301992e-09 -2.8196946e-08 -334.89492 0 709742 -334.89492 -334.89492 1.9961466e-09 1.1341597e-09 -3.5695696e-10 5.211237e-09 -334.89492 0 Loop time of 18.5617 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.894196332 -334.894915233 -334.894915233 Force two-norm initial, final = 0.644754 7.29066e-12 Force max component initial, final = 0.445629 6.22097e-12 Final line search alpha, max atom move = 1 6.22097e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.471 | 16.471 | 16.471 | 0.0 | 88.74 Neigh | 0.79981 | 0.79981 | 0.79981 | 0.0 | 4.31 Comm | 0.38056 | 0.38056 | 0.38056 | 0.0 | 2.05 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 0.01 Other | | 0.9087 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46003 ave 46003 max 46003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46003 Ave neighs/atom = 396.578 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 : 709742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709742 -334.93387 -334.93387 -52.973759 397.24169 -309.25399 -246.90898 -334.93387 0 709800 -334.93448 -334.93448 -6.8888815 -12.745433 -31.854076 23.932864 -334.93448 0 709900 -334.9345 -334.9345 -0.15799969 0.94714137 -0.49062389 -0.93051656 -334.9345 0 710000 -334.9345 -334.9345 0.82333315 1.3098743 -0.31808091 1.478206 -334.9345 0 710100 -334.9345 -334.9345 -0.046438956 0.045923281 0.012964411 -0.19820456 -334.9345 0 710200 -334.9345 -334.9345 -0.0017134556 -0.0020654292 -0.00071008349 -0.002364854 -334.9345 0 710246 -334.9345 -334.9345 -0.00023446 -0.00031318441 0.00028088275 -0.00067107833 -334.9345 0 Loop time of 14.7378 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 = -334.933874669 -334.934497357 -334.934497357 Force two-norm initial, final = 0.674777 9.51661e-07 Force max component initial, final = 0.474129 8.01039e-07 Final line search alpha, max atom move = 1 8.01039e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.967 | 12.967 | 12.967 | 0.0 | 87.99 Neigh | 0.58374 | 0.58374 | 0.58374 | 0.0 | 3.96 Comm | 0.48347 | 0.48347 | 0.48347 | 0.0 | 3.28 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.01 Other | | 0.702 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46035 ave 46035 max 46035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46035 Ave neighs/atom = 396.853 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 : 710246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710246 -334.96059 -334.96059 -31.809824 391.1363 -326.54181 -160.02396 -334.96059 0 710300 -334.96096 -334.96096 -1.7128793 1.0166261 -3.0393332 -3.1159307 -334.96096 0 710400 -334.96097 -334.96097 -0.16436331 -0.58498124 0.23395898 -0.14206767 -334.96097 0 710500 -334.96097 -334.96097 0.21834919 0.094150061 0.27369934 0.28719816 -334.96097 0 710600 -334.96097 -334.96097 -0.017618204 -0.062658927 0.0022294584 0.0075748552 -334.96097 0 710700 -334.96097 -334.96097 -0.008809736 -0.0099507942 -0.0088104978 -0.0076679158 -334.96097 0 710797 -334.96097 -334.96097 0.00055516543 0.0017056902 0.0013020452 -0.0013422391 -334.96097 0 Loop time of 15.4669 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 = -334.960594795 -334.960966345 -334.960966345 Force two-norm initial, final = 0.640066 3.02639e-06 Force max component initial, final = 0.466808 2.03479e-06 Final line search alpha, max atom move = 1 2.03479e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.275 | 14.275 | 14.275 | 0.0 | 92.29 Neigh | 0.099258 | 0.099258 | 0.099258 | 0.0 | 0.64 Comm | 0.26619 | 0.26619 | 0.26619 | 0.0 | 1.72 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.021589 | 0.021589 | 0.021589 | 0.0 | 0.14 Other | | 0.805 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46027 ave 46027 max 46027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46027 Ave neighs/atom = 396.784 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 : 710797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710797 -334.9673 -334.9673 -16.098513 346.93836 -345.25835 -49.975558 -334.9673 0 710800 -334.96744 -334.96744 1.2237662 -8.0902321 19.488766 -7.7272355 -334.96744 0 710900 -334.96747 -334.96747 1.6451817 2.6717524 0.65726718 1.6065257 -334.96747 0 711000 -334.96747 -334.96747 0.94566446 1.3400232 0.41567815 1.081292 -334.96747 0 711100 -334.96747 -334.96747 0.33510054 0.37204334 0.7397845 -0.10652621 -334.96747 0 711200 -334.96747 -334.96747 -0.49018383 -0.29749323 -0.91445049 -0.25860778 -334.96747 0 711300 -334.96747 -334.96747 -0.45380223 -0.45092075 -0.17560097 -0.73488497 -334.96747 0 711400 -334.96747 -334.96747 0.03670996 0.016760918 0.0559022 0.037466762 -334.96747 0 711500 -334.96747 -334.96747 -0.0044936764 0.0027682724 -0.019776617 0.003527315 -334.96747 0 711600 -334.96747 -334.96747 -1.3231282e-08 2.3882817e-09 9.7015651e-09 -5.1783694e-08 -334.96747 0 711700 -334.96747 -334.96747 -7.8110801e-10 2.0820936e-09 -2.4106218e-09 -2.0147958e-09 -334.96747 0 711752 -334.96747 -334.96747 9.9871443e-10 9.8888835e-09 3.3929342e-09 -1.0285674e-08 -334.96747 0 Loop time of 26.955 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 = -334.967297019 -334.967472248 -334.967472248 Force two-norm initial, final = 0.587529 1.84513e-11 Force max component initial, final = 0.414041 1.22752e-11 Final line search alpha, max atom move = 1 1.22752e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.277 | 25.277 | 25.277 | 0.0 | 93.78 Neigh | 0.13489 | 0.13489 | 0.13489 | 0.0 | 0.50 Comm | 0.30222 | 0.30222 | 0.30222 | 0.0 | 1.12 Output | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.00 Modify | 0.0020792 | 0.0020792 | 0.0020792 | 0.0 | 0.01 Other | | 1.238 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46255 ave 46255 max 46255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46255 Ave neighs/atom = 398.75 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711752 -334.94818 -334.94818 28.903203 297.24873 -334.86537 124.32625 -334.94818 0 711800 -334.94843 -334.94843 -0.88844001 10.107358 -8.5899656 -4.1827129 -334.94843 0 711900 -334.94844 -334.94844 -0.34899657 0.049007843 -0.40387927 -0.69211828 -334.94844 0 712000 -334.94844 -334.94844 -0.020645634 -0.072426219 0.016838105 -0.0063487886 -334.94844 0 712091 -334.94844 -334.94844 0.037393906 0.10920057 -0.012831033 0.015812178 -334.94844 0 Loop time of 9.71761 on 1 procs for 339 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.948184292 -334.948438587 -334.948438587 Force two-norm initial, final = 0.55648 0.000134518 Force max component initial, final = 0.399624 0.000130286 Final line search alpha, max atom move = 1 0.000130286 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6495 | 8.6495 | 8.6495 | 0.0 | 89.01 Neigh | 0.3509 | 0.3509 | 0.3509 | 0.0 | 3.61 Comm | 0.24565 | 0.24565 | 0.24565 | 0.0 | 2.53 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.021092 | 0.021092 | 0.021092 | 0.0 | 0.22 Other | | 0.4503 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46243 ave 46243 max 46243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46243 Ave neighs/atom = 398.647 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 : 712091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712091 -334.89996 -334.89996 59.192917 203.41435 -316.35514 290.51955 -334.89996 0 712100 -334.90057 -334.90057 -67.152209 0.41634922 -123.40608 -78.466894 -334.90057 0 712200 -334.90074 -334.90074 2.0221386 5.750308 1.2558384 -0.93973046 -334.90074 0 712300 -334.90074 -334.90074 -1.2684263 -1.6500338 1.4255333 -3.5807785 -334.90074 0 712400 -334.90074 -334.90074 0.37823097 0.41893969 0.1848283 0.53092493 -334.90074 0 712500 -334.90074 -334.90074 0.61953072 0.20669782 0.32506963 1.3268247 -334.90074 0 712600 -334.90074 -334.90074 -0.0030705587 0.074390953 -0.035258236 -0.048344394 -334.90074 0 712700 -334.90074 -334.90074 -0.0012637705 0.038423065 -0.044566735 0.0023523592 -334.90074 0 712800 -334.90074 -334.90074 0.0092968541 0.028827843 -0.0079980147 0.0070607339 -334.90074 0 712900 -334.90074 -334.90074 2.8021048e-06 4.4668876e-05 4.5820259e-05 -8.2082821e-05 -334.90074 0 713000 -334.90074 -334.90074 2.0495526e-08 -9.6894035e-08 1.7617068e-07 -1.7790065e-08 -334.90074 0 713093 -334.90074 -334.90074 4.6844928e-09 9.9124896e-09 -8.9834715e-09 1.312446e-08 -334.90074 0 Loop time of 28.4471 on 1 procs for 1002 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.899962241 -334.900740278 -334.900740278 Force two-norm initial, final = 0.577407 2.49048e-11 Force max component initial, final = 0.377549 1.56615e-11 Final line search alpha, max atom move = 1 1.56615e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.265 | 26.265 | 26.265 | 0.0 | 92.33 Neigh | 0.48749 | 0.48749 | 0.48749 | 0.0 | 1.71 Comm | 0.41012 | 0.41012 | 0.41012 | 0.0 | 1.44 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.022606 | 0.022606 | 0.022606 | 0.0 | 0.08 Other | | 1.261 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46237 ave 46237 max 46237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46237 Ave neighs/atom = 398.595 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 : 713093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713093 -334.82247 -334.82247 104.13744 106.13323 -284.25019 490.52929 -334.82247 0 713100 -334.8237 -334.8237 34.54725 7.3977826 -55.316594 151.56056 -334.8237 0 713200 -334.82435 -334.82435 -4.0916804 4.1834261 4.8981566 -21.356624 -334.82435 0 713300 -334.82435 -334.82435 -0.098869988 0.10747574 -0.073248288 -0.33083741 -334.82435 0 713400 -334.82435 -334.82435 0.01189063 0.0097238012 -0.0024774881 0.028425577 -334.82435 0 713500 -334.82435 -334.82435 0.0027101385 0.010154096 0.033844535 -0.035868215 -334.82435 0 713600 -334.82435 -334.82435 1.6238229e-07 -1.9878802e-07 -3.6645993e-07 1.0523948e-06 -334.82435 0 713661 -334.82435 -334.82435 -2.7276364e-06 2.7999129e-06 -4.9490157e-06 -6.0338064e-06 -334.82435 0 Loop time of 16.5717 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 = -334.822473549 -334.824353344 -334.824353344 Force two-norm initial, final = 0.710194 9.9395e-09 Force max component initial, final = 0.58546 7.2003e-09 Final line search alpha, max atom move = 1 7.2003e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.91 | 14.91 | 14.91 | 0.0 | 89.97 Neigh | 0.54503 | 0.54503 | 0.54503 | 0.0 | 3.29 Comm | 0.40314 | 0.40314 | 0.40314 | 0.0 | 2.43 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.01 Other | | 0.7121 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46230 ave 46230 max 46230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46230 Ave neighs/atom = 398.534 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 : 713661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713661 -334.7191 -334.7191 125.71995 -15.789832 -254.85353 647.80322 -334.7191 0 713700 -334.72206 -334.72206 13.86791 113.3045 5.5891088 -77.289875 -334.72206 0 713800 -334.72232 -334.72232 -0.96639778 -3.8551352 -0.23323846 1.1891803 -334.72232 0 713900 -334.72232 -334.72232 -0.023167833 0.42746621 -1.0549527 0.55798303 -334.72232 0 714000 -334.72232 -334.72232 1.2147548 0.53728307 1.8666107 1.2403707 -334.72232 0 714100 -334.72232 -334.72232 0.0052302315 0.0022789033 0.005617335 0.0077944562 -334.72232 0 714200 -334.72232 -334.72232 0.0007869413 0.00029696746 0.0016356075 0.00042824895 -334.72232 0 714300 -334.72232 -334.72232 2.1154825e-05 0.00010072577 -1.1448123e-05 -2.5813177e-05 -334.72232 0 714400 -334.72232 -334.72232 1.9208342e-06 3.692648e-06 2.435332e-07 1.8263215e-06 -334.72232 0 714414 -334.72232 -334.72232 2.8463328e-06 -1.4071623e-06 3.6093465e-06 6.336814e-06 -334.72232 0 Loop time of 21.97 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.719095531 -334.72232253 -334.72232253 Force two-norm initial, final = 0.863522 9.22637e-09 Force max component initial, final = 0.77328 7.56254e-09 Final line search alpha, max atom move = 1 7.56254e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.912 | 19.912 | 19.912 | 0.0 | 90.63 Neigh | 0.70046 | 0.70046 | 0.70046 | 0.0 | 3.19 Comm | 0.40345 | 0.40345 | 0.40345 | 0.0 | 1.84 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.0016739 | 0.0016739 | 0.0016739 | 0.0 | 0.01 Other | | 0.9522 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46206 ave 46206 max 46206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46206 Ave neighs/atom = 398.328 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714414 -334.59581 -334.59581 152.78795 -120.38521 -219.56625 798.31529 -334.59581 0 714500 -334.6004 -334.6004 -16.818155 -30.410841 -2.6959404 -17.347683 -334.6004 0 714600 -334.60044 -334.60044 0.1170094 0.20843589 0.072589448 0.070002864 -334.60044 0 714700 -334.60044 -334.60044 0.35619501 -0.098364042 0.70044141 0.46650766 -334.60044 0 714800 -334.60044 -334.60044 0.060655343 0.056315728 0.039869696 0.085780603 -334.60044 0 714820 -334.60044 -334.60044 0.017093255 0.037609038 0.047684751 -0.034014025 -334.60044 0 Loop time of 12.1745 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 = -334.595812324 -334.60044189 -334.60044189 Force two-norm initial, final = 1.03808 8.82918e-05 Force max component initial, final = 0.953113 5.69495e-05 Final line search alpha, max atom move = 1 5.69495e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.646 | 10.646 | 10.646 | 0.0 | 87.45 Neigh | 0.63918 | 0.63918 | 0.63918 | 0.0 | 5.25 Comm | 0.35608 | 0.35608 | 0.35608 | 0.0 | 2.92 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.01 Other | | 0.5317 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46321 ave 46321 max 46321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46321 Ave neighs/atom = 399.319 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 : 714820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714820 -334.46013 -334.46013 173.04022 -196.95842 -178.81098 894.89005 -334.46013 0 714900 -334.46572 -334.46572 -12.103908 -7.5219045 -6.4214076 -22.368411 -334.46572 0 715000 -334.46578 -334.46578 -2.4863088 -5.315138 -0.8563848 -1.2874036 -334.46578 0 715100 -334.46579 -334.46579 0.67971621 0.7978955 0.7923698 0.44888333 -334.46579 0 715200 -334.46579 -334.46579 -0.0010531602 0.010943926 0.0070701435 -0.02117355 -334.46579 0 715243 -334.46579 -334.46579 -0.00054783429 0.0023677416 0.0063168242 -0.010328069 -334.46579 0 Loop time of 12.6451 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 = -334.460126652 -334.465786623 -334.465786623 Force two-norm initial, final = 1.15847 1.93238e-05 Force max component initial, final = 1.06865 1.23303e-05 Final line search alpha, max atom move = 1 1.23303e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.065 | 11.065 | 11.065 | 0.0 | 87.51 Neigh | 0.65023 | 0.65023 | 0.65023 | 0.0 | 5.14 Comm | 0.23813 | 0.23813 | 0.23813 | 0.0 | 1.88 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.021261 | 0.021261 | 0.021261 | 0.0 | 0.17 Other | | 0.67 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46300 ave 46300 max 46300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46300 Ave neighs/atom = 399.138 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 : 715243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715243 -334.31977 -334.31977 184.98545 -255.47269 -142.72772 953.15675 -334.31977 0 715300 -334.32569 -334.32569 -23.992932 43.352553 -72.789755 -42.541592 -334.32569 0 715400 -334.32591 -334.32591 -4.398584 -5.1372354 1.0522056 -9.1107223 -334.32591 0 715500 -334.32592 -334.32592 -0.88281802 -0.72786118 -1.0348662 -0.88572664 -334.32592 0 715600 -334.32592 -334.32592 0.042244826 -0.031203443 0.082232497 0.075705423 -334.32592 0 715700 -334.32592 -334.32592 0.046825382 0.075672098 0.1197305 -0.054926451 -334.32592 0 715800 -334.32592 -334.32592 0.0058862453 -0.021020023 0.03176346 0.0069152991 -334.32592 0 715900 -334.32592 -334.32592 0.00035433558 -0.00012730849 0.00065722633 0.00053308889 -334.32592 0 715907 -334.32592 -334.32592 -0.00092734509 0.0025102808 -0.00029571104 -0.004996605 -334.32592 0 Loop time of 19.2748 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.319774229 -334.325918215 -334.325918215 Force two-norm initial, final = 1.23588 6.7568e-06 Force max component initial, final = 1.13853 5.96689e-06 Final line search alpha, max atom move = 1 5.96689e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.538 | 17.538 | 17.538 | 0.0 | 90.99 Neigh | 0.48282 | 0.48282 | 0.48282 | 0.0 | 2.50 Comm | 0.43903 | 0.43903 | 0.43903 | 0.0 | 2.28 Output | 0.02067 | 0.02067 | 0.02067 | 0.0 | 0.11 Modify | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 0.01 Other | | 0.7926 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46284 ave 46284 max 46284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46284 Ave neighs/atom = 399 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 : 715907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715907 -334.18167 -334.18167 192.77058 -280.03395 -112.03546 970.38116 -334.18167 0 716000 -334.18766 -334.18766 8.3577449 37.068778 8.3739422 -20.369486 -334.18766 0 716100 -334.18774 -334.18774 -0.48505443 0.12917597 0.028076494 -1.6124158 -334.18774 0 716200 -334.18774 -334.18774 -0.060555491 0.70244514 0.45118101 -1.3352926 -334.18774 0 716300 -334.18774 -334.18774 0.034510196 1.3669307 -1.2718091 0.0084089948 -334.18774 0 716400 -334.18774 -334.18774 -0.018606501 0.00093859602 -0.032464884 -0.024293216 -334.18774 0 716500 -334.18774 -334.18774 -0.0018387017 0.0082049243 -0.023460856 0.0097398266 -334.18774 0 716513 -334.18774 -334.18774 -0.0078997351 -0.0058148501 -0.010337463 -0.0075468924 -334.18774 0 Loop time of 17.6535 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 = -334.181670253 -334.187740337 -334.187740337 Force two-norm initial, final = 1.25798 1.78459e-05 Force max component initial, final = 1.15944 1.2355e-05 Final line search alpha, max atom move = 1 1.2355e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.573 | 15.573 | 15.573 | 0.0 | 88.22 Neigh | 0.62624 | 0.62624 | 0.62624 | 0.0 | 3.55 Comm | 0.34905 | 0.34905 | 0.34905 | 0.0 | 1.98 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0013015 | 0.0013015 | 0.0013015 | 0.0 | 0.01 Other | | 1.103 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46206 ave 46206 max 46206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46206 Ave neighs/atom = 398.328 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716513 -334.17077 -334.17077 16.655156 -3.5951812 -48.335528 101.89618 -334.17077 0 716600 -334.17085 -334.17085 -1.0180289 -1.2121711 -0.89641893 -0.94549669 -334.17085 0 716700 -334.17085 -334.17085 -0.39408106 -0.55041231 -0.66376653 0.031935674 -334.17085 0 716800 -334.17085 -334.17085 0.02470006 -0.033963327 0.033256584 0.074806925 -334.17085 0 716879 -334.17085 -334.17085 0.002013017 0.0013335658 0.0013304839 0.0033750012 -334.17085 0 Loop time of 10.3665 on 1 procs for 366 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.170773207 -334.170854809 -334.170854809 Force two-norm initial, final = 0.140315 7.33402e-06 Force max component initial, final = 0.121787 4.03372e-06 Final line search alpha, max atom move = 1 4.03372e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6215 | 9.6215 | 9.6215 | 0.0 | 92.81 Neigh | 0.10229 | 0.10229 | 0.10229 | 0.0 | 0.99 Comm | 0.25094 | 0.25094 | 0.25094 | 0.0 | 2.42 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.01 Other | | 0.3908 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46214 ave 46214 max 46214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46214 Ave neighs/atom = 398.397 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 : 716879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716879 -334.03295 -334.03295 191.33811 -299.71439 -93.08919 966.81791 -334.03295 0 716900 -334.03803 -334.03803 83.700886 77.059822 273.68649 -99.643654 -334.03803 0 717000 -334.03861 -334.03861 -6.0835334 7.7433916 -7.954974 -18.039018 -334.03861 0 717100 -334.03864 -334.03864 0.091180152 -0.10388873 1.3718318 -0.99440261 -334.03864 0 717200 -334.03864 -334.03864 -1.4943174 -0.42832414 -1.7286278 -2.3260001 -334.03864 0 717300 -334.03864 -334.03864 -0.11816925 -0.059871124 -0.11096761 -0.183669 -334.03864 0 717400 -334.03864 -334.03864 -0.0077468485 -0.010789142 -0.0048010586 -0.007650345 -334.03864 0 717499 -334.03864 -334.03864 0.011946058 -0.0033371877 0.030541432 0.0086339291 -334.03864 0 Loop time of 18.0782 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 = -334.032954077 -334.038642142 -334.038642142 Force two-norm initial, final = 1.25572 3.99914e-05 Force max component initial, final = 1.15558 3.65145e-05 Final line search alpha, max atom move = 1 3.65145e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.295 | 16.295 | 16.295 | 0.0 | 90.14 Neigh | 0.5284 | 0.5284 | 0.5284 | 0.0 | 2.92 Comm | 0.49469 | 0.49469 | 0.49469 | 0.0 | 2.74 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.01 Other | | 0.7583 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46180 ave 46180 max 46180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46180 Ave neighs/atom = 398.103 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 : 717499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717499 -333.91427 -333.91427 173.417 -292.23107 -57.107275 869.58936 -333.91427 0 717500 -333.91466 -333.91466 -116.73546 -142.71877 -73.258539 -134.22907 -333.91466 0 717600 -333.91887 -333.91887 1.8553878 -0.30177022 2.0411263 3.8268074 -333.91887 0 717700 -333.91889 -333.91889 0.62166472 -2.0321283 0.71768992 3.1794325 -333.91889 0 717800 -333.91889 -333.91889 -0.26224144 -0.18081001 -1.6364614 1.0305471 -333.91889 0 717900 -333.91889 -333.91889 -0.26274878 -0.16815101 -0.17925413 -0.44084121 -333.91889 0 718000 -333.91889 -333.91889 0.054389519 0.010946719 0.080949829 0.071272009 -333.91889 0 718100 -333.91889 -333.91889 -6.4455412e-05 -8.8680648e-05 -4.3936831e-05 -6.0748758e-05 -333.91889 0 718200 -333.91889 -333.91889 3.2297107e-05 3.0144973e-05 3.1148964e-05 3.5597382e-05 -333.91889 0 718300 -333.91889 -333.91889 1.7377257e-09 4.533022e-09 3.9402328e-09 -3.2600778e-09 -333.91889 0 718400 -333.91889 -333.91889 6.2712228e-09 1.5631836e-08 7.9628384e-10 2.3855491e-09 -333.91889 0 718415 -333.91889 -333.91889 -2.6290769e-09 9.6706231e-11 -1.0861376e-08 2.8774388e-09 -333.91889 0 Loop time of 26.4835 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 = -333.91426676 -333.918887399 -333.918887399 Force two-norm initial, final = 1.13621 1.80365e-11 Force max component initial, final = 1.03971 1.2989e-11 Final line search alpha, max atom move = 1 1.2989e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.979 | 23.979 | 23.979 | 0.0 | 90.54 Neigh | 0.81692 | 0.81692 | 0.81692 | 0.0 | 3.08 Comm | 0.50739 | 0.50739 | 0.50739 | 0.0 | 1.92 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.022424 | 0.022424 | 0.022424 | 0.0 | 0.08 Other | | 1.157 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46149 ave 46149 max 46149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46149 Ave neighs/atom = 397.836 Neighbor list builds = 92 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 : 718415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718415 -333.81113 -333.81113 147.98579 -265.12767 -49.238008 758.32305 -333.81113 0 718500 -333.8146 -333.8146 -0.6733826 -9.9420925 -5.6971634 13.619108 -333.8146 0 718600 -333.81462 -333.81462 1.4823687 -0.64084566 0.95136002 4.1365916 -333.81462 0 718700 -333.81462 -333.81462 -0.087189581 -0.060929698 -0.22553282 0.024893773 -333.81462 0 718800 -333.81462 -333.81462 -0.020649142 -0.061203427 -0.0080753614 0.007331364 -333.81462 0 718900 -333.81462 -333.81462 -6.7640006e-06 -2.8658317e-05 -2.2149872e-05 3.0516187e-05 -333.81462 0 719000 -333.81462 -333.81462 -1.1030611e-07 -1.7029908e-07 -4.0118629e-08 -1.2050061e-07 -333.81462 0 719051 -333.81462 -333.81462 2.9472436e-10 1.1840177e-09 1.8473951e-09 -2.1472397e-09 -333.81462 0 Loop time of 18.3515 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 = -333.811132854 -333.81461938 -333.81461938 Force two-norm initial, final = 0.994769 8.2918e-12 Force max component initial, final = 0.906943 2.56776e-12 Final line search alpha, max atom move = 1 2.56776e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.699 | 16.699 | 16.699 | 0.0 | 91.00 Neigh | 0.399 | 0.399 | 0.399 | 0.0 | 2.17 Comm | 0.33081 | 0.33081 | 0.33081 | 0.0 | 1.80 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.021781 | 0.021781 | 0.021781 | 0.0 | 0.12 Other | | 0.9002 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46133 ave 46133 max 46133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46133 Ave neighs/atom = 397.698 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 : 719051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719051 -333.72581 -333.72581 124.26415 -228.268 -32.808389 633.86884 -333.72581 0 719100 -333.72812 -333.72812 -3.5438721 -2.25179 -2.4750493 -5.9047771 -333.72812 0 719200 -333.72821 -333.72821 -0.14528816 1.2808472 -1.5593707 -0.15734099 -333.72821 0 719300 -333.72821 -333.72821 0.0087277404 0.05692252 -0.047093394 0.016354096 -333.72821 0 719400 -333.72821 -333.72821 -0.010414773 -0.01207283 -0.0068480289 -0.01232346 -333.72821 0 719485 -333.72821 -333.72821 -5.0724311e-05 -0.0010852169 -0.0014509734 0.0023840174 -333.72821 0 Loop time of 12.5967 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 = -333.725805839 -333.728209192 -333.728209192 Force two-norm initial, final = 0.833306 3.60424e-06 Force max component initial, final = 0.758293 2.85172e-06 Final line search alpha, max atom move = 1 2.85172e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.273 | 11.273 | 11.273 | 0.0 | 89.49 Neigh | 0.30776 | 0.30776 | 0.30776 | 0.0 | 2.44 Comm | 0.3868 | 0.3868 | 0.3868 | 0.0 | 3.07 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.01 Other | | 0.6276 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 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 : 719485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719485 -333.65978 -333.65978 98.339565 -182.77 -19.376106 497.1648 -333.65978 0 719500 -333.66099 -333.66099 4.6120538 8.3689941 -6.7155619 12.182729 -333.66099 0 719600 -333.66124 -333.66124 0.70219401 1.0869054 0.75695546 0.26272117 -333.66124 0 719700 -333.66124 -333.66124 -0.84065684 -0.66061017 -1.5426119 -0.31874848 -333.66124 0 719800 -333.66124 -333.66124 0.47339387 0.38277259 0.078521672 0.95888734 -333.66124 0 719900 -333.66124 -333.66124 0.14622287 -0.60232791 0.93983398 0.10116254 -333.66124 0 720000 -333.66124 -333.66124 -0.003490748 0.0013604358 -0.010294025 -0.0015386554 -333.66124 0 720100 -333.66124 -333.66124 -7.6416784e-05 -0.00064939235 0.00047189726 -5.1755262e-05 -333.66124 0 720200 -333.66124 -333.66124 -1.0413913e-05 -9.4425735e-05 7.4690223e-05 -1.1506225e-05 -333.66124 0 720258 -333.66124 -333.66124 1.1860039e-08 1.3312821e-07 1.5709661e-07 -2.5464471e-07 -333.66124 0 Loop time of 21.8381 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 = -333.659784096 -333.661241006 -333.661241006 Force two-norm initial, final = 0.654342 5.8267e-10 Force max component initial, final = 0.594884 3.04675e-10 Final line search alpha, max atom move = 1 3.04675e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.92 | 19.92 | 19.92 | 0.0 | 91.22 Neigh | 0.25464 | 0.25464 | 0.25464 | 0.0 | 1.17 Comm | 0.44073 | 0.44073 | 0.44073 | 0.0 | 2.02 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.00 Modify | 0.0016756 | 0.0016756 | 0.0016756 | 0.0 | 0.01 Other | | 1.221 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 720258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720258 -333.61422 -333.61422 61.943622 -135.54853 -15.085813 336.46521 -333.61422 0 720300 -333.61488 -333.61488 5.323085 6.044966 8.8056451 1.1186438 -333.61488 0 720400 -333.61491 -333.61491 0.04128457 0.4178027 -0.1116142 -0.18233479 -333.61491 0 720500 -333.61491 -333.61491 -0.098003232 -0.12010822 -0.47786455 0.30396308 -333.61491 0 720600 -333.61491 -333.61491 0.17143294 0.17994458 0.22796311 0.10639115 -333.61491 0 720700 -333.61491 -333.61491 -0.023343832 -0.024894268 -0.015865645 -0.029271583 -333.61491 0 720748 -333.61491 -333.61491 -9.3298323e-05 -0.00026092382 -0.0014928045 0.0014738333 -333.61491 0 Loop time of 14.0074 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.614220304 -333.614910513 -333.614910513 Force two-norm initial, final = 0.448471 3.5856e-06 Force max component initial, final = 0.402669 1.78667e-06 Final line search alpha, max atom move = 1 1.78667e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.679 | 12.679 | 12.679 | 0.0 | 90.52 Neigh | 0.32701 | 0.32701 | 0.32701 | 0.0 | 2.33 Comm | 0.23946 | 0.23946 | 0.23946 | 0.0 | 1.71 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.01 Other | | 0.7602 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 720748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720748 -333.58967 -333.58967 29.937095 -79.441481 -9.792303 179.04507 -333.58967 0 720800 -333.58986 -333.58986 1.7685701 -5.4596372 -1.626945 12.392292 -333.58986 0 720900 -333.58987 -333.58987 0.52482497 0.1120474 1.0924544 0.36997307 -333.58987 0 721000 -333.58987 -333.58987 0.016659609 -0.36924496 0.084276649 0.33494714 -333.58987 0 721100 -333.58987 -333.58987 -0.03244468 -0.0087400135 -0.076629074 -0.011964953 -333.58987 0 721200 -333.58987 -333.58987 2.158434e-05 -1.8146033e-05 -5.8875747e-05 0.0001417748 -333.58987 0 721292 -333.58987 -333.58987 2.254513e-06 3.6728186e-06 1.0976841e-06 1.9930364e-06 -333.58987 0 Loop time of 15.3219 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 = -333.589667459 -333.589872462 -333.589872462 Force two-norm initial, final = 0.242448 5.32573e-09 Force max component initial, final = 0.214299 4.39646e-09 Final line search alpha, max atom move = 1 4.39646e-09 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.142 | 14.142 | 14.142 | 0.0 | 92.30 Neigh | 0.26327 | 0.26327 | 0.26327 | 0.0 | 1.72 Comm | 0.28637 | 0.28637 | 0.28637 | 0.0 | 1.87 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.01 Other | | 0.6287 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 721292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721292 -333.58642 -333.58642 4.6357424 -14.095508 3.1505059 24.852229 -333.58642 0 721300 -333.58643 -333.58643 -15.574404 -16.96124 -22.849577 -6.9123956 -333.58643 0 721400 -333.58644 -333.58644 -0.49071485 -0.17553533 -0.89182595 -0.40478329 -333.58644 0 721500 -333.58644 -333.58644 0.14074029 0.19333405 0.1354205 0.093466326 -333.58644 0 721600 -333.58644 -333.58644 -0.054577113 -0.18847185 -0.038413384 0.063153891 -333.58644 0 721700 -333.58644 -333.58644 0.001663457 -0.039855862 0.043424546 0.0014216871 -333.58644 0 721800 -333.58644 -333.58644 3.244952e-05 3.5063735e-05 3.2325738e-05 2.9959088e-05 -333.58644 0 721900 -333.58644 -333.58644 2.1128796e-08 -1.867518e-07 2.9861166e-07 -4.8473466e-08 -333.58644 0 722000 -333.58644 -333.58644 -1.3878269e-09 -3.5605891e-09 -5.9675548e-09 5.3646633e-09 -333.58644 0 722047 -333.58644 -333.58644 -1.0520174e-09 -1.1032701e-08 7.2866059e-09 5.9004277e-10 -333.58644 0 Loop time of 21.1403 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 = -333.586421239 -333.586436464 -333.586436464 Force two-norm initial, final = 0.0381209 1.59931e-11 Force max component initial, final = 0.0297473 1.3206e-11 Final line search alpha, max atom move = 1 1.3206e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.829 | 19.829 | 19.829 | 0.0 | 93.79 Neigh | 0.042574 | 0.042574 | 0.042574 | 0.0 | 0.20 Comm | 0.31412 | 0.31412 | 0.31412 | 0.0 | 1.49 Output | 0.020717 | 0.020717 | 0.020717 | 0.0 | 0.10 Modify | 0.022032 | 0.022032 | 0.022032 | 0.0 | 0.10 Other | | 0.9123 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46096 ave 46096 max 46096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46096 Ave neighs/atom = 397.379 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 : 722047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722047 -333.6046 -333.6046 -18.893338 55.693943 13.135654 -125.50961 -333.6046 0 722100 -333.6047 -333.6047 2.3430816 5.1314305 -2.8290283 4.7268425 -333.6047 0 722200 -333.60471 -333.60471 0.15640831 0.47232533 -0.34599582 0.34289541 -333.60471 0 722300 -333.60471 -333.60471 0.035230059 0.079071121 -0.060867041 0.087486098 -333.60471 0 722400 -333.60471 -333.60471 0.0032389157 0.071906544 -0.0645915 0.0024017039 -333.60471 0 722500 -333.60471 -333.60471 1.2988114e-06 5.4144312e-05 -5.068915e-05 4.4127206e-07 -333.60471 0 722600 -333.60471 -333.60471 9.1299522e-09 3.6699946e-09 1.1869642e-08 1.185022e-08 -333.60471 0 722700 -333.60471 -333.60471 -3.072631e-08 -3.4747969e-08 -5.7230007e-08 -2.0095331e-10 -333.60471 0 722750 -333.60471 -333.60471 1.8325395e-09 2.5477286e-09 2.1109296e-09 8.3896032e-10 -333.60471 0 Loop time of 20.1446 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 = -333.604596917 -333.604708314 -333.604708314 Force two-norm initial, final = 0.171039 5.21241e-12 Force max component initial, final = 0.150232 3.04936e-12 Final line search alpha, max atom move = 1 3.04936e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.48 | 18.48 | 18.48 | 0.0 | 91.73 Neigh | 0.37487 | 0.37487 | 0.37487 | 0.0 | 1.86 Comm | 0.31769 | 0.31769 | 0.31769 | 0.0 | 1.58 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0016007 | 0.0016007 | 0.0016007 | 0.0 | 0.01 Other | | 0.9705 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46108 ave 46108 max 46108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46108 Ave neighs/atom = 397.483 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 : 722750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722750 -333.64399 -333.64399 -53.800501 102.1529 21.874829 -285.42924 -333.64399 0 722800 -333.64445 -333.64445 -6.6560152 11.003014 -6.2294161 -24.741643 -333.64445 0 722900 -333.64449 -333.64449 2.1461396 1.6455716 2.7049513 2.0878959 -333.64449 0 723000 -333.64449 -333.64449 -0.12304566 0.33537679 -0.66321024 -0.041303521 -333.64449 0 723100 -333.64449 -333.64449 0.10491383 0.077734324 0.10423429 0.13277286 -333.64449 0 723200 -333.64449 -333.64449 -0.00064282706 -0.00030293931 -0.00077178447 -0.00085375738 -333.64449 0 723300 -333.64449 -333.64449 -7.0665194e-06 -8.1354522e-06 -5.8475258e-06 -7.2165802e-06 -333.64449 0 723400 -333.64449 -333.64449 -2.1920336e-08 3.2989835e-08 -3.9499511e-08 -5.9251331e-08 -333.64449 0 723500 -333.64449 -333.64449 2.0892477e-08 -3.5562731e-08 8.9114623e-08 9.1255373e-09 -333.64449 0 723593 -333.64449 -333.64449 -4.7032801e-09 5.5748711e-10 -1.2209827e-09 -1.3446345e-08 -333.64449 0 Loop time of 24.3089 on 1 procs for 843 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 = -333.643985937 -333.644490508 -333.644490508 Force two-norm initial, final = 0.375516 1.75454e-11 Force max component initial, final = 0.341639 1.6095e-11 Final line search alpha, max atom move = 1 1.6095e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.739 | 21.739 | 21.739 | 0.0 | 89.43 Neigh | 0.69755 | 0.69755 | 0.69755 | 0.0 | 2.87 Comm | 0.38648 | 0.38648 | 0.38648 | 0.0 | 1.59 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.022279 | 0.022279 | 0.022279 | 0.0 | 0.09 Other | | 1.463 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46105 ave 46105 max 46105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46105 Ave neighs/atom = 397.457 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 : 723593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723593 -333.70409 -333.70409 -85.813659 153.36533 20.899355 -431.70566 -333.70409 0 723600 -333.70486 -333.70486 27.511046 -4.6713073 38.453353 48.751091 -333.70486 0 723700 -333.70523 -333.70523 1.4519658 -8.1771804 11.168336 1.3647418 -333.70523 0 723800 -333.70524 -333.70524 -1.5840727 -1.3262578 -2.2440678 -1.1818923 -333.70524 0 723900 -333.70524 -333.70524 -0.35185853 -0.85184061 -0.26733098 0.063595992 -333.70524 0 724000 -333.70524 -333.70524 -0.050475749 -0.2936583 0.16131422 -0.019083163 -333.70524 0 724100 -333.70524 -333.70524 0.13686785 0.25948096 0.13513051 0.015992062 -333.70524 0 724200 -333.70524 -333.70524 -0.0063028626 0.012720413 -0.068292251 0.03666325 -333.70524 0 724279 -333.70524 -333.70524 0.0086385436 0.013295415 -0.001075347 0.013695563 -333.70524 0 Loop time of 19.8561 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.704087852 -333.705244635 -333.705244635 Force two-norm initial, final = 0.566508 2.89008e-05 Force max component initial, final = 0.51667 1.6392e-05 Final line search alpha, max atom move = 1 1.6392e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.912 | 17.912 | 17.912 | 0.0 | 90.21 Neigh | 0.60002 | 0.60002 | 0.60002 | 0.0 | 3.02 Comm | 0.37703 | 0.37703 | 0.37703 | 0.0 | 1.90 Output | 0.020616 | 0.020616 | 0.020616 | 0.0 | 0.10 Modify | 0.0015194 | 0.0015194 | 0.0015194 | 0.0 | 0.01 Other | | 0.9451 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 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 : 724279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724279 -333.78394 -333.78394 -109.00164 202.55935 32.468556 -562.03281 -333.78394 0 724300 -333.7856 -333.7856 37.874255 56.510103 24.682 32.430661 -333.7856 0 724400 -333.78593 -333.78593 11.151062 3.4992115 20.443089 9.5108851 -333.78593 0 724500 -333.78594 -333.78594 -0.24443195 0.7462758 0.55862959 -2.0382013 -333.78594 0 724600 -333.78594 -333.78594 -0.33134992 0.39158717 -1.252435 -0.13320194 -333.78594 0 724700 -333.78594 -333.78594 -0.0062400875 -0.044123854 -0.0036754471 0.029079039 -333.78594 0 724800 -333.78594 -333.78594 0.032977609 0.024160644 0.050964798 0.023807386 -333.78594 0 724811 -333.78594 -333.78594 -0.0032308687 0.029882885 -0.018319299 -0.021256193 -333.78594 0 Loop time of 15.7145 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 = -333.78393977 -333.785943798 -333.785943798 Force two-norm initial, final = 0.739224 4.93703e-05 Force max component initial, final = 0.672541 3.57464e-05 Final line search alpha, max atom move = 1 3.57464e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.706 | 13.706 | 13.706 | 0.0 | 87.22 Neigh | 1.0556 | 1.0556 | 1.0556 | 0.0 | 6.72 Comm | 0.20759 | 0.20759 | 0.20759 | 0.0 | 1.32 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.01 Other | | 0.7438 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46093 ave 46093 max 46093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46093 Ave neighs/atom = 397.353 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724811 -333.88213 -333.88213 -126.36914 249.21858 46.117531 -674.44354 -333.88213 0 724900 -333.88504 -333.88504 23.521748 5.7347613 9.4745976 55.355884 -333.88504 0 725000 -333.88511 -333.88511 1.2088934 2.3152182 1.2971538 0.014308394 -333.88511 0 725100 -333.88511 -333.88511 -0.80852441 0.23398202 -2.0709692 -0.58858603 -333.88511 0 725200 -333.88511 -333.88511 0.31156377 0.50006918 -0.0051498234 0.43977196 -333.88511 0 725265 -333.88511 -333.88511 -0.0079379427 -0.015262253 -0.0057295565 -0.0028220188 -333.88511 0 Loop time of 13.2524 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 = -333.882129722 -333.885107765 -333.885107765 Force two-norm initial, final = 0.89053 3.35609e-05 Force max component initial, final = 0.806892 1.82519e-05 Final line search alpha, max atom move = 1 1.82519e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.731 | 11.731 | 11.731 | 0.0 | 88.52 Neigh | 0.44966 | 0.44966 | 0.44966 | 0.0 | 3.39 Comm | 0.3358 | 0.3358 | 0.3358 | 0.0 | 2.53 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.01 Other | | 0.7349 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46080 ave 46080 max 46080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46080 Ave neighs/atom = 397.241 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 : 725265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725265 -333.99666 -333.99666 -138.99639 284.77451 64.052157 -765.81585 -333.99666 0 725300 -334.00024 -334.00024 76.525918 42.2269 -21.441814 208.79267 -334.00024 0 725400 -334.00064 -334.00064 10.73667 4.2603979 14.011028 13.938585 -334.00064 0 725500 -334.00065 -334.00065 -0.91453129 -1.2373294 -1.2376047 -0.26865971 -334.00065 0 725600 -334.00065 -334.00065 0.31716311 0.17229229 -0.22814374 1.0073408 -334.00065 0 725700 -334.00065 -334.00065 0.36064695 0.57369512 0.31350564 0.19474008 -334.00065 0 725800 -334.00065 -334.00065 0.0017867816 -0.004497326 0.0029324566 0.0069252142 -334.00065 0 725887 -334.00065 -334.00065 0.0042573571 0.0024696 0.013230965 -0.0029284941 -334.00065 0 Loop time of 18.3492 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 = -333.996660601 -334.000647444 -334.000647444 Force two-norm initial, final = 1.0135 1.67052e-05 Force max component initial, final = 0.915992 1.58224e-05 Final line search alpha, max atom move = 1 1.58224e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.38 | 16.38 | 16.38 | 0.0 | 89.27 Neigh | 0.8278 | 0.8278 | 0.8278 | 0.0 | 4.51 Comm | 0.2924 | 0.2924 | 0.2924 | 0.0 | 1.59 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.12 Other | | 0.8273 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 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 : 725887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725887 -334.12471 -334.12471 -163.07381 288.9972 81.767648 -859.98627 -334.12471 0 725900 -334.12849 -334.12849 -57.424159 61.408394 -109.6715 -124.00937 -334.12849 0 726000 -334.12963 -334.12963 -0.68892865 -4.9936122 4.3828574 -1.4560311 -334.12963 0 726100 -334.12973 -334.12973 1.4247044 3.7188448 1.5424302 -0.98716188 -334.12973 0 726200 -334.12974 -334.12974 1.6338089 0.13908125 5.7830938 -1.0207483 -334.12974 0 726300 -334.12974 -334.12974 -0.10580199 -0.038745712 -0.15755085 -0.12110939 -334.12974 0 726400 -334.12974 -334.12974 -0.16891113 -0.090849848 -0.13181859 -0.28406496 -334.12974 0 726500 -334.12974 -334.12974 -0.023831622 -0.0058330282 -0.025335037 -0.040326799 -334.12974 0 726600 -334.12974 -334.12974 0.017369142 0.017027695 0.015790014 0.019289716 -334.12974 0 726665 -334.12974 -334.12974 0.0064672966 0.010914715 -0.0093885417 0.017875717 -334.12974 0 Loop time of 22.8114 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 = -334.124706071 -334.129737118 -334.129737118 Force two-norm initial, final = 1.126 2.93069e-05 Force max component initial, final = 1.02836 2.13794e-05 Final line search alpha, max atom move = 1 2.13794e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.257 | 20.257 | 20.257 | 0.0 | 88.80 Neigh | 1.0821 | 1.0821 | 1.0821 | 0.0 | 4.74 Comm | 0.50506 | 0.50506 | 0.50506 | 0.0 | 2.21 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.0017681 | 0.0017681 | 0.0017681 | 0.0 | 0.01 Other | | 0.9651 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 397.552 Neighbor list builds = 105 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726665 -334.2626 -334.2626 -173.3787 283.11399 108.30916 -911.55926 -334.2626 0 726700 -334.26762 -334.26762 -89.512047 -101.02504 -233.51594 66.004841 -334.26762 0 726800 -334.2683 -334.2683 38.741786 25.555054 48.641471 42.028832 -334.2683 0 726900 -334.26835 -334.26835 -1.061011 0.53440904 -2.1123941 -1.605048 -334.26835 0 727000 -334.26835 -334.26835 -0.60890115 -3.3374633 0.58301804 0.9277418 -334.26835 0 727100 -334.26835 -334.26835 -0.032426611 -0.023226762 -0.046353015 -0.027700056 -334.26835 0 727104 -334.26835 -334.26835 0.017277126 0.029995196 0.0086402725 0.013195911 -334.26835 0 Loop time of 13.5832 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 = -334.262603453 -334.268350634 -334.268350634 Force two-norm initial, final = 1.1877 9.48096e-05 Force max component initial, final = 1.08969 3.58366e-05 Final line search alpha, max atom move = 1 3.58366e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.704 | 11.704 | 11.704 | 0.0 | 86.17 Neigh | 0.91292 | 0.91292 | 0.91292 | 0.0 | 6.72 Comm | 0.42127 | 0.42127 | 0.42127 | 0.0 | 3.10 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.01 Other | | 0.5437 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46140 ave 46140 max 46140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46140 Ave neighs/atom = 397.759 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 : 727104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727104 -334.40518 -334.40518 -184.13039 244.19143 127.63024 -924.21284 -334.40518 0 727200 -334.41123 -334.41123 -24.983869 -15.325437 -32.785881 -26.840289 -334.41123 0 727300 -334.41128 -334.41128 0.024770395 -0.022373202 0.086440934 0.010243454 -334.41128 0 727400 -334.41129 -334.41129 0.002424861 -0.21368859 -0.1033608 0.32432398 -334.41129 0 727500 -334.41129 -334.41129 0.0020679252 0.001769044 0.0075033633 -0.0030686317 -334.41129 0 727600 -334.41129 -334.41129 0.00020778813 0.00070226229 0.001896649 -0.0019755469 -334.41129 0 727700 -334.41129 -334.41129 -1.8843882e-06 -5.6002134e-06 -9.289039e-06 9.2360876e-06 -334.41129 0 727746 -334.41129 -334.41129 1.0369163e-06 7.9390567e-07 1.3283327e-06 9.8851061e-07 -334.41129 0 Loop time of 18.7878 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 = -334.405182113 -334.411285383 -334.411285383 Force two-norm initial, final = 1.19367 2.82502e-09 Force max component initial, final = 1.10448 1.58695e-09 Final line search alpha, max atom move = 1 1.58695e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.633 | 16.633 | 16.633 | 0.0 | 88.53 Neigh | 0.71414 | 0.71414 | 0.71414 | 0.0 | 3.80 Comm | 0.41521 | 0.41521 | 0.41521 | 0.0 | 2.21 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.021728 | 0.021728 | 0.021728 | 0.0 | 0.12 Other | | 1.004 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46205 ave 46205 max 46205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46205 Ave neighs/atom = 398.319 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727746 -334.54619 -334.54619 -176.88811 196.92603 158.40409 -885.99446 -334.54619 0 727800 -334.55179 -334.55179 9.4500508 -26.872628 22.75171 32.471071 -334.55179 0 727900 -334.55203 -334.55203 -0.08928019 -0.38149556 -0.09597853 0.20963351 -334.55203 0 728000 -334.55203 -334.55203 0.61394101 0.2578565 2.2571009 -0.67313436 -334.55203 0 728100 -334.55203 -334.55203 0.029972631 0.0088288062 0.075276131 0.0058129558 -334.55203 0 728200 -334.55203 -334.55203 -0.0013997415 -0.0018689415 -0.001415321 -0.0009149622 -334.55203 0 728229 -334.55203 -334.55203 -0.014578386 -0.019533225 -0.01223827 -0.011963664 -334.55203 0 Loop time of 14.4642 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.54618971 -334.552030355 -334.552030355 Force two-norm initial, final = 1.14187 3.12111e-05 Force max component initial, final = 1.05848 2.33241e-05 Final line search alpha, max atom move = 1 2.33241e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.601 | 12.601 | 12.601 | 0.0 | 87.12 Neigh | 0.90489 | 0.90489 | 0.90489 | 0.0 | 6.26 Comm | 0.28214 | 0.28214 | 0.28214 | 0.0 | 1.95 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.01 Other | | 0.675 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46197 ave 46197 max 46197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46197 Ave neighs/atom = 398.25 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728229 -334.67816 -334.67816 -157.48699 137.0514 201.87622 -811.38859 -334.67816 0 728300 -334.68305 -334.68305 -10.485179 11.461703 -20.259943 -22.657298 -334.68305 0 728400 -334.68321 -334.68321 0.16492398 -0.077585234 -1.1784921 1.7508492 -334.68321 0 728500 -334.68323 -334.68323 0.31104998 -0.06417615 0.38595291 0.61137317 -334.68323 0 728600 -334.68323 -334.68323 0.080673018 0.22651755 -0.070977362 0.086478861 -334.68323 0 728700 -334.68323 -334.68323 -0.028723105 0.0058575054 -0.029816929 -0.062209891 -334.68323 0 728800 -334.68323 -334.68323 -0.00011391164 -5.4911151e-06 0.00020872938 -0.0005449732 -334.68323 0 728818 -334.68323 -334.68323 0.00011480177 1.210842e-05 -0.0040061879 0.0043384847 -334.68323 0 Loop time of 17.8751 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 = -334.678164187 -334.683230012 -334.683230012 Force two-norm initial, final = 1.0505 7.14492e-06 Force max component initial, final = 0.969074 5.183e-06 Final line search alpha, max atom move = 1 5.183e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.121 | 15.121 | 15.121 | 0.0 | 84.59 Neigh | 1.4392 | 1.4392 | 1.4392 | 0.0 | 8.05 Comm | 0.47381 | 0.47381 | 0.47381 | 0.0 | 2.65 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.021721 | 0.021721 | 0.021721 | 0.0 | 0.12 Other | | 0.8188 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46026 ave 46026 max 46026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46026 Ave neighs/atom = 396.776 Neighbor list builds = 144 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 : 728818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728818 -334.79364 -334.79364 -145.14085 38.464532 228.08406 -701.97115 -334.79364 0 728900 -334.79746 -334.79746 8.0302627 13.628105 -5.9311052 16.393788 -334.79746 0 729000 -334.79753 -334.79753 -0.31438816 -0.2872988 0.19148598 -0.84735167 -334.79753 0 729100 -334.79753 -334.79753 -0.2170617 0.084654803 0.31380429 -1.0496442 -334.79753 0 729200 -334.79753 -334.79753 0.21554134 0.047540887 0.16920008 0.42988305 -334.79753 0 729300 -334.79753 -334.79753 -0.0082558862 0.09216675 -0.049981827 -0.066952581 -334.79753 0 729400 -334.79753 -334.79753 -6.431908e-05 -0.0024321521 0.0010233042 0.0012158906 -334.79753 0 729453 -334.79753 -334.79753 -0.00018439964 -0.00029166118 -0.00014521702 -0.00011632071 -334.79753 0 Loop time of 18.4326 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.793644737 -334.797533712 -334.797533712 Force two-norm initial, final = 0.916173 4.2614e-07 Force max component initial, final = 0.838187 3.48152e-07 Final line search alpha, max atom move = 1 3.48152e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.686 | 16.686 | 16.686 | 0.0 | 90.53 Neigh | 0.42299 | 0.42299 | 0.42299 | 0.0 | 2.29 Comm | 0.40131 | 0.40131 | 0.40131 | 0.0 | 2.18 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.01 Other | | 0.9205 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46042 ave 46042 max 46042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46042 Ave neighs/atom = 396.914 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 : 729453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729453 -334.88592 -334.88592 -115.09832 -63.420622 272.1673 -554.04163 -334.88592 0 729500 -334.88825 -334.88825 -16.753584 -11.420895 -24.344966 -14.49489 -334.88825 0 729600 -334.88842 -334.88842 -4.1492242 -0.56932548 -11.700603 -0.1777445 -334.88842 0 729700 -334.88842 -334.88842 -1.0281232 -0.097471384 -1.6599988 -1.3268994 -334.88842 0 729800 -334.88842 -334.88842 -0.17928649 -0.3162311 -0.033016037 -0.18861232 -334.88842 0 729900 -334.88842 -334.88842 -0.0025979901 -0.045892011 0.02072649 0.01737155 -334.88842 0 729996 -334.88842 -334.88842 -0.0032151309 -0.0036654377 -0.002834619 -0.0031453359 -334.88842 0 Loop time of 16.128 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 = -334.885918355 -334.888420605 -334.888420605 Force two-norm initial, final = 0.766325 7.57664e-06 Force max component initial, final = 0.66141 4.37515e-06 Final line search alpha, max atom move = 1 4.37515e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.535 | 14.535 | 14.535 | 0.0 | 90.13 Neigh | 0.78612 | 0.78612 | 0.78612 | 0.0 | 4.87 Comm | 0.23222 | 0.23222 | 0.23222 | 0.0 | 1.44 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.00 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.01 Other | | 0.5729 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46062 ave 46062 max 46062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46062 Ave neighs/atom = 397.086 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 : 729996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729996 -334.95026 -334.95026 -74.951954 -159.28282 313.08504 -378.65809 -334.95026 0 730000 -334.95099 -334.95099 185.16887 36.696795 243.02001 275.7898 -334.95099 0 730100 -334.95151 -334.95151 -0.31680411 -0.77050136 -0.75162836 0.57171739 -334.95151 0 730200 -334.95152 -334.95152 -0.12112661 0.098777928 -0.054624825 -0.40753293 -334.95152 0 730300 -334.95152 -334.95152 0.028227707 0.084463002 0.024128175 -0.023908055 -334.95152 0 730324 -334.95152 -334.95152 0.00098699131 0.00040241933 0.00065460024 0.0019039543 -334.95152 0 Loop time of 9.58362 on 1 procs for 328 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.950260127 -334.951516424 -334.951516424 Force two-norm initial, final = 0.631496 5.55831e-06 Force max component initial, final = 0.451964 2.27289e-06 Final line search alpha, max atom move = 1 2.27289e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.563 | 8.563 | 8.563 | 0.0 | 89.35 Neigh | 0.40749 | 0.40749 | 0.40749 | 0.0 | 4.25 Comm | 0.16553 | 0.16553 | 0.16553 | 0.0 | 1.73 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.01 Other | | 0.4467 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46094 ave 46094 max 46094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46094 Ave neighs/atom = 397.362 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 : 730324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730324 -334.98493 -334.98493 -38.004114 -247.6674 334.84108 -201.18603 -334.98493 0 730400 -334.98537 -334.98537 3.6077053 -3.3416045 8.0827483 6.0819722 -334.98537 0 730500 -334.98538 -334.98538 1.2790953 2.6938892 0.46155218 0.68184462 -334.98538 0 730600 -334.98538 -334.98538 -0.30000551 0.051511859 -1.8187832 0.86725481 -334.98538 0 730700 -334.98538 -334.98538 -0.056276469 -0.56566064 0.66133498 -0.26450374 -334.98538 0 730800 -334.98538 -334.98538 -0.0025225 0.00057127376 0.00015886438 -0.0082976382 -334.98538 0 730900 -334.98538 -334.98538 -0.0033093915 -0.00046131555 -0.0028366721 -0.0066301868 -334.98538 0 730946 -334.98538 -334.98538 0.00013048689 0.00038667816 0.00025515686 -0.00025037435 -334.98538 0 Loop time of 17.9593 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 = -334.984932156 -334.985384717 -334.985384717 Force two-norm initial, final = 0.55705 6.43363e-07 Force max component initial, final = 0.399623 4.61578e-07 Final line search alpha, max atom move = 1 4.61578e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.299 | 16.299 | 16.299 | 0.0 | 90.75 Neigh | 0.39739 | 0.39739 | 0.39739 | 0.0 | 2.21 Comm | 0.39033 | 0.39033 | 0.39033 | 0.0 | 2.17 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.01 Other | | 0.8713 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46092 ave 46092 max 46092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46092 Ave neighs/atom = 397.345 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 : 730946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730946 -334.99174 -334.99174 -8.0472848 -337.32572 351.21686 -38.032992 -334.99174 0 731000 -334.9919 -334.9919 3.7901333 3.6349269 5.9577466 1.7777264 -334.9919 0 731100 -334.99191 -334.99191 0.32061187 0.27592432 0.31702995 0.36888135 -334.99191 0 731200 -334.99191 -334.99191 0.0024583662 -0.018908123 -0.063305865 0.089589086 -334.99191 0 731275 -334.99191 -334.99191 -0.028112421 -0.030025625 0.003680323 -0.057991962 -334.99191 0 Loop time of 9.30405 on 1 procs for 329 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.991739136 -334.991906869 -334.991906869 Force two-norm initial, final = 0.583287 8.67784e-05 Force max component initial, final = 0.419146 6.92092e-05 Final line search alpha, max atom move = 1 6.92092e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6843 | 8.6843 | 8.6843 | 0.0 | 93.34 Neigh | 0.081938 | 0.081938 | 0.081938 | 0.0 | 0.88 Comm | 0.23994 | 0.23994 | 0.23994 | 0.0 | 2.58 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.01 Other | | 0.297 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46065 ave 46065 max 46065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46065 Ave neighs/atom = 397.112 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 : 731275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731275 -334.97551 -334.97551 16.637686 -391.67945 344.157 97.435513 -334.97551 0 731300 -334.97575 -334.97575 -7.5666523 -8.8141709 -1.8479385 -12.037847 -334.97575 0 731400 -334.97576 -334.97576 0.21875039 0.34572355 -0.28447448 0.5950021 -334.97576 0 731500 -334.97576 -334.97576 0.048243581 0.043472474 0.12779543 -0.02653716 -334.97576 0 731600 -334.97576 -334.97576 6.1076455e-05 -0.01694299 -0.0027899308 0.019916151 -334.97576 0 731700 -334.97576 -334.97576 -6.06969e-05 -0.0009719963 0.000305838 0.0004840676 -334.97576 0 731800 -334.97576 -334.97576 1.7667768e-06 1.3144205e-06 1.1670826e-06 2.8188272e-06 -334.97576 0 731865 -334.97576 -334.97576 -2.9875059e-08 -7.2926325e-08 -7.0199667e-08 5.3500815e-08 -334.97576 0 Loop time of 16.7578 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 = -334.975509529 -334.975759087 -334.975759087 Force two-norm initial, final = 0.63414 1.80858e-10 Force max component initial, final = 0.467429 8.70659e-11 Final line search alpha, max atom move = 1 8.70659e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.418 | 15.418 | 15.418 | 0.0 | 92.01 Neigh | 0.16472 | 0.16472 | 0.16472 | 0.0 | 0.98 Comm | 0.42394 | 0.42394 | 0.42394 | 0.0 | 2.53 Output | 0.020571 | 0.020571 | 0.020571 | 0.0 | 0.12 Modify | 0.017588 | 0.017588 | 0.017588 | 0.0 | 0.10 Other | | 0.7128 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45850 ave 45850 max 45850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45850 Ave neighs/atom = 395.259 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 : 731865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731865 -334.94282 -334.94282 37.468055 -416.67645 331.67076 197.40986 -334.94282 0 731900 -334.94327 -334.94327 3.677042 4.502725 -14.043607 20.572008 -334.94327 0 732000 -334.9433 -334.9433 0.18571132 1.224596 0.83451511 -1.5019771 -334.9433 0 732100 -334.9433 -334.9433 0.034443091 0.060515661 0.016116821 0.026696791 -334.9433 0 732200 -334.9433 -334.9433 0.032603444 0.045566967 0.015273359 0.036970006 -334.9433 0 732300 -334.9433 -334.9433 5.1511109e-06 -8.2234267e-05 9.4152892e-05 3.534708e-06 -334.9433 0 732400 -334.9433 -334.9433 4.3337032e-08 -1.3529953e-07 6.6087578e-08 1.9922305e-07 -334.9433 0 732488 -334.9433 -334.9433 -9.5469874e-10 -2.5309009e-09 1.3971375e-09 -1.7303329e-09 -334.9433 0 Loop time of 17.7104 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.942820859 -334.943299842 -334.943299842 Force two-norm initial, final = 0.681638 5.17e-12 Force max component initial, final = 0.497271 3.02181e-12 Final line search alpha, max atom move = 1 3.02181e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.117 | 16.117 | 16.117 | 0.0 | 91.00 Neigh | 0.32052 | 0.32052 | 0.32052 | 0.0 | 1.81 Comm | 0.28583 | 0.28583 | 0.28583 | 0.0 | 1.61 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0014167 | 0.0014167 | 0.0014167 | 0.0 | 0.01 Other | | 0.9851 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45824 ave 45824 max 45824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45824 Ave neighs/atom = 395.034 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 : 732488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732488 -334.9009 -334.9009 54.846831 -394.3551 301.20091 257.69469 -334.9009 0 732500 -334.90144 -334.90144 -6.9406719 -1.1535236 -23.721128 4.0526361 -334.90144 0 732600 -334.90155 -334.90155 -4.6830329 -1.0826901 -7.1601618 -5.8062468 -334.90155 0 732700 -334.90156 -334.90156 -0.47714803 -0.49022848 0.15844403 -1.0996596 -334.90156 0 732800 -334.90156 -334.90156 0.63833399 0.53494622 0.30604554 1.0740102 -334.90156 0 732900 -334.90156 -334.90156 0.0083217213 -0.012352486 0.029886645 0.0074310047 -334.90156 0 733000 -334.90156 -334.90156 6.9435442e-06 -1.7604033e-05 1.9312029e-05 1.9122637e-05 -334.90156 0 733066 -334.90156 -334.90156 7.12783e-06 4.9773587e-07 9.1995841e-06 1.168617e-05 -334.90156 0 Loop time of 16.7822 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.90090287 -334.901555585 -334.901555585 Force two-norm initial, final = 0.673651 1.78928e-08 Force max component initial, final = 0.470656 1.39459e-08 Final line search alpha, max atom move = 1 1.39459e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.098 | 15.098 | 15.098 | 0.0 | 89.97 Neigh | 0.51468 | 0.51468 | 0.51468 | 0.0 | 3.07 Comm | 0.35206 | 0.35206 | 0.35206 | 0.0 | 2.10 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.01 Other | | 0.8157 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45617 ave 45617 max 45617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45617 Ave neighs/atom = 393.25 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733066 -334.85679 -334.85679 54.488076 -351.89452 259.89647 255.46228 -334.85679 0 733100 -334.8574 -334.8574 18.17813 -8.4412351 56.13935 6.8362746 -334.8574 0 733200 -334.85744 -334.85744 -1.005622 -2.7687306 0.52644575 -0.77458113 -334.85744 0 733300 -334.85744 -334.85744 -0.71505787 0.2912338 -0.14427828 -2.2921291 -334.85744 0 733400 -334.85744 -334.85744 -0.50733709 -0.084973098 -0.69972464 -0.73731353 -334.85744 0 733500 -334.85744 -334.85744 0.0019999536 0.0079796954 -0.0016048812 -0.00037495356 -334.85744 0 733600 -334.85744 -334.85744 -0.0015655219 -0.0050177594 0.0023294364 -0.0020082427 -334.85744 0 733673 -334.85744 -334.85744 -1.3986938e-05 -4.3000144e-05 -1.4423159e-05 1.5462489e-05 -334.85744 0 Loop time of 17.4714 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.856787262 -334.857442608 -334.857442608 Force two-norm initial, final = 0.612407 1.16887e-07 Force max component initial, final = 0.42001 5.13439e-08 Final line search alpha, max atom move = 1 5.13439e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.84 | 15.84 | 15.84 | 0.0 | 90.66 Neigh | 0.49615 | 0.49615 | 0.49615 | 0.0 | 2.84 Comm | 0.30716 | 0.30716 | 0.30716 | 0.0 | 1.76 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.01 Other | | 0.827 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45651 ave 45651 max 45651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45651 Ave neighs/atom = 393.543 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 : 733673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733673 -334.81602 -334.81602 52.377616 -310.85287 213.77335 254.21237 -334.81602 0 733700 -334.81654 -334.81654 -4.1677091 1.847286 1.8567094 -16.207123 -334.81654 0 733800 -334.81658 -334.81658 3.2364588 2.8806531 9.160784 -2.3320607 -334.81658 0 733900 -334.81658 -334.81658 0.23231307 0.33627885 0.19111978 0.16954058 -334.81658 0 734000 -334.81658 -334.81658 0.093484852 -0.10689921 0.35464054 0.032713224 -334.81658 0 734100 -334.81658 -334.81658 -0.078369815 -0.062866094 -0.045360848 -0.1268825 -334.81658 0 734200 -334.81658 -334.81658 0.0018744972 0.0062422399 -0.00072780423 0.00010905603 -334.81658 0 734300 -334.81658 -334.81658 -4.6649994e-05 -4.3762069e-05 -2.0121139e-05 -7.6066774e-05 -334.81658 0 734400 -334.81658 -334.81658 -1.0415877e-06 2.8885034e-05 8.5917408e-07 -3.2868971e-05 -334.81658 0 734401 -334.81658 -334.81658 5.3489786e-06 5.4348705e-06 5.4360896e-06 5.1759757e-06 -334.81658 0 Loop time of 20.4564 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 = -334.81601528 -334.816576773 -334.816576773 Force two-norm initial, final = 0.550421 1.41731e-08 Force max component initial, final = 0.371052 6.48962e-09 Final line search alpha, max atom move = 1 6.48962e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.834 | 18.834 | 18.834 | 0.0 | 92.07 Neigh | 0.34051 | 0.34051 | 0.34051 | 0.0 | 1.66 Comm | 0.47365 | 0.47365 | 0.47365 | 0.0 | 2.32 Output | 0.01668 | 0.01668 | 0.01668 | 0.0 | 0.08 Modify | 0.0015523 | 0.0015523 | 0.0015523 | 0.0 | 0.01 Other | | 0.7901 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45633 ave 45633 max 45633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45633 Ave neighs/atom = 393.388 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 : 734401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734401 -334.78301 -334.78301 32.641357 -258.44551 154.79668 201.5729 -334.78301 0 734500 -334.78337 -334.78337 1.4120818 -1.3345474 8.4164268 -2.845634 -334.78337 0 734600 -334.78337 -334.78337 0.20517706 0.2397678 -0.51643995 0.89220335 -334.78337 0 734700 -334.78337 -334.78337 -0.0094521323 -0.11261321 0.030366093 0.053890721 -334.78337 0 734790 -334.78337 -334.78337 -0.018399391 -0.064178449 0.04441774 -0.035437464 -334.78337 0 Loop time of 11.6152 on 1 procs for 389 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 = -334.783010495 -334.783366911 -334.783366911 Force two-norm initial, final = 0.438681 0.00010475 Force max component initial, final = 0.308517 7.66329e-05 Final line search alpha, max atom move = 1 7.66329e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.259 | 10.259 | 10.259 | 0.0 | 88.32 Neigh | 0.49162 | 0.49162 | 0.49162 | 0.0 | 4.23 Comm | 0.20744 | 0.20744 | 0.20744 | 0.0 | 1.79 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.01 Other | | 0.6562 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45645 ave 45645 max 45645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45645 Ave neighs/atom = 393.491 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 : 734790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734790 -334.76105 -334.76105 9.9367946 -176.29475 99.334837 106.7703 -334.76105 0 734800 -334.76117 -334.76117 -6.8362692 1.8275694 14.270595 -36.606972 -334.76117 0 734900 -334.76119 -334.76119 -0.15264101 -2.6676505 3.1526772 -0.94294965 -334.76119 0 735000 -334.76119 -334.76119 0.16865543 0.60189412 0.52953934 -0.62546717 -334.76119 0 735100 -334.76119 -334.76119 0.19008949 0.20456786 -0.18941246 0.55511306 -334.76119 0 735200 -334.76119 -334.76119 0.006921324 0.078730374 0.15353569 -0.21150209 -334.76119 0 735275 -334.76119 -334.76119 -0.0037303294 -0.00014231253 0.0058381783 -0.016886854 -334.76119 0 Loop time of 13.8256 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.761050377 -334.761191445 -334.761191445 Force two-norm initial, final = 0.277233 2.165e-05 Force max component initial, final = 0.21046 2.01584e-05 Final line search alpha, max atom move = 1 2.01584e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.918 | 12.918 | 12.918 | 0.0 | 93.44 Neigh | 0.25719 | 0.25719 | 0.25719 | 0.0 | 1.86 Comm | 0.21669 | 0.21669 | 0.21669 | 0.0 | 1.57 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.01 Other | | 0.4322 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45649 ave 45649 max 45649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45649 Ave neighs/atom = 393.526 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 : 735275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735275 -334.75205 -334.75205 3.5611936 -74.047725 35.686191 49.045115 -334.75205 0 735300 -334.75208 -334.75208 3.2447869 1.0996221 3.3672389 5.2674997 -334.75208 0 735400 -334.75208 -334.75208 0.77332305 -0.48434974 2.6949005 0.10941844 -334.75208 0 735500 -334.75208 -334.75208 0.332154 1.2410285 -0.20761167 -0.036954866 -334.75208 0 735600 -334.75208 -334.75208 0.26070198 -0.31630926 0.93334536 0.16506984 -334.75208 0 735700 -334.75208 -334.75208 -0.002659959 0.00091289118 0.024082896 -0.032975664 -334.75208 0 735800 -334.75208 -334.75208 -0.00049613542 0.0033511919 -0.0016414064 -0.0031981917 -334.75208 0 735900 -334.75208 -334.75208 -6.5988721e-06 -6.9217187e-05 0.00015336776 -0.00010394719 -334.75208 0 736000 -334.75208 -334.75208 8.3085077e-07 1.3308138e-06 -2.5438403e-07 1.4161226e-06 -334.75208 0 736100 -334.75208 -334.75208 -8.7013584e-09 -1.4106838e-09 -7.8577792e-09 -1.6835612e-08 -334.75208 0 736200 -334.75208 -334.75208 -1.3305949e-09 -1.5315423e-09 -1.2476669e-10 -2.3354756e-09 -334.75208 0 736202 -334.75208 -334.75208 4.7325244e-09 3.5520409e-09 1.9269515e-09 8.7185809e-09 -334.75208 0 Loop time of 26.8319 on 1 procs for 927 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 = -334.752053666 -334.752083185 -334.752083185 Force two-norm initial, final = 0.116168 1.17174e-11 Force max component initial, final = 0.0883994 1.04081e-11 Final line search alpha, max atom move = 1 1.04081e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.863 | 24.863 | 24.863 | 0.0 | 92.66 Neigh | 0.045621 | 0.045621 | 0.045621 | 0.0 | 0.17 Comm | 0.46699 | 0.46699 | 0.46699 | 0.0 | 1.74 Output | 0.020806 | 0.020806 | 0.020806 | 0.0 | 0.08 Modify | 0.0020049 | 0.0020049 | 0.0020049 | 0.0 | 0.01 Other | | 1.433 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45681 ave 45681 max 45681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45681 Ave neighs/atom = 393.802 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 : 736202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736202 -334.75669 -334.75669 -12.010326 24.415197 -18.037999 -42.408176 -334.75669 0 736300 -334.7567 -334.7567 0.47623425 0.64261993 1.2561551 -0.4700723 -334.7567 0 736400 -334.7567 -334.7567 -0.35051194 -0.73688376 0.010819864 -0.32547191 -334.7567 0 736500 -334.7567 -334.7567 0.16608884 0.106637 0.25155359 0.14007592 -334.7567 0 736600 -334.7567 -334.7567 -0.00048184457 -0.0052624329 -0.0044822139 0.0082991131 -334.7567 0 736700 -334.7567 -334.7567 -0.00017526102 -0.00018212254 -0.00016942064 -0.00017423989 -334.7567 0 736800 -334.7567 -334.7567 -2.9711802e-07 1.18409e-05 6.6235529e-06 -1.9355807e-05 -334.7567 0 736824 -334.7567 -334.7567 -3.5586467e-07 9.5868121e-07 -3.3876439e-06 1.3613687e-06 -334.7567 0 Loop time of 17.5624 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 = -334.756687889 -334.756700122 -334.756700122 Force two-norm initial, final = 0.0636962 4.69304e-09 Force max component initial, final = 0.0506279 4.04423e-09 Final line search alpha, max atom move = 1 4.04423e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.684 | 16.684 | 16.684 | 0.0 | 95.00 Neigh | 0.069022 | 0.069022 | 0.069022 | 0.0 | 0.39 Comm | 0.28728 | 0.28728 | 0.28728 | 0.0 | 1.64 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 0.01 Other | | 0.5202 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45681 ave 45681 max 45681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45681 Ave neighs/atom = 393.802 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736824 -334.77455 -334.77455 -20.131517 123.47081 -86.005495 -97.859865 -334.77455 0 736900 -334.77465 -334.77465 0.38741478 1.5427002 0.7239674 -1.1044232 -334.77465 0 737000 -334.77465 -334.77465 -0.067652304 -0.21880095 -0.055894648 0.071738682 -334.77465 0 737100 -334.77465 -334.77465 0.14033129 0.22681257 0.44617715 -0.25199585 -334.77465 0 737170 -334.77465 -334.77465 -0.030103553 -0.024598541 -0.037786494 -0.027925625 -334.77465 0 Loop time of 9.95717 on 1 procs for 346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.774550296 -334.774653171 -334.774653171 Force two-norm initial, final = 0.217985 7.95116e-05 Force max component initial, final = 0.1474 4.51117e-05 Final line search alpha, max atom move = 1 4.51117e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0903 | 9.0903 | 9.0903 | 0.0 | 91.29 Neigh | 0.26846 | 0.26846 | 0.26846 | 0.0 | 2.70 Comm | 0.2099 | 0.2099 | 0.2099 | 0.0 | 2.11 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.01 Other | | 0.3877 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45689 ave 45689 max 45689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45689 Ave neighs/atom = 393.871 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 : 737170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737170 -334.80402 -334.80402 -29.442227 219.37325 -135.84324 -171.85669 -334.80402 0 737200 -334.80428 -334.80428 -11.070402 -5.3883147 -26.697221 -1.1256693 -334.80428 0 737300 -334.8043 -334.8043 0.26525906 0.1333848 0.20769641 0.45469595 -334.8043 0 737400 -334.8043 -334.8043 -0.17172355 -0.26762232 -0.22880575 -0.018742576 -334.8043 0 737500 -334.8043 -334.8043 -0.01195481 -0.0017832838 0.015714932 -0.049796078 -334.8043 0 737586 -334.8043 -334.8043 0.00019459758 0.0012907551 -0.0011918712 0.0004849088 -334.8043 0 Loop time of 11.9818 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.804020111 -334.804299057 -334.804299057 Force two-norm initial, final = 0.375656 4.44335e-06 Force max component initial, final = 0.261881 1.54051e-06 Final line search alpha, max atom move = 1 1.54051e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.208 | 11.208 | 11.208 | 0.0 | 93.54 Neigh | 0.11926 | 0.11926 | 0.11926 | 0.0 | 1.00 Comm | 0.15503 | 0.15503 | 0.15503 | 0.0 | 1.29 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.01 Other | | 0.4983 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45717 ave 45717 max 45717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45717 Ave neighs/atom = 394.112 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 : 737586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737586 -334.84227 -334.84227 -45.194595 292.74736 -195.81068 -232.52047 -334.84227 0 737600 -334.84267 -334.84267 -0.28885238 -5.1658238 17.581252 -13.281985 -334.84267 0 737700 -334.84276 -334.84276 3.5671148 7.555047 -3.5549535 6.701251 -334.84276 0 737800 -334.84276 -334.84276 0.027045289 -0.13966671 0.1823453 0.038457283 -334.84276 0 737900 -334.84276 -334.84276 -0.0092405971 0.0067918626 0.030577537 -0.065091191 -334.84276 0 738000 -334.84276 -334.84276 -6.9638279e-06 1.6475485e-05 -2.2307542e-05 -1.5059427e-05 -334.84276 0 738100 -334.84276 -334.84276 -2.1330389e-09 7.0625404e-10 9.8501216e-09 -1.6955492e-08 -334.84276 0 738199 -334.84276 -334.84276 -1.7941025e-09 -3.1946987e-09 -3.0325041e-09 8.4489514e-10 -334.84276 0 Loop time of 17.9482 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 = -334.842269672 -334.842760695 -334.842760695 Force two-norm initial, final = 0.510641 6.18076e-12 Force max component initial, final = 0.349458 3.81233e-12 Final line search alpha, max atom move = 1 3.81233e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.471 | 16.471 | 16.471 | 0.0 | 91.77 Neigh | 0.52577 | 0.52577 | 0.52577 | 0.0 | 2.93 Comm | 0.30274 | 0.30274 | 0.30274 | 0.0 | 1.69 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.06243 | 0.06243 | 0.06243 | 0.0 | 0.35 Other | | 0.5859 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45771 ave 45771 max 45771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45771 Ave neighs/atom = 394.578 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 : 738199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738199 -334.88538 -334.88538 -42.354253 349.51608 -242.11562 -234.46322 -334.88538 0 738200 -334.88551 -334.88551 46.215987 50.487539 -6.4220476 94.582469 -334.88551 0 738300 -334.88598 -334.88598 3.4432667 8.6499862 -0.065303655 1.7451175 -334.88598 0 738400 -334.88599 -334.88599 0.7898002 0.78226013 1.7270819 -0.13994147 -334.88599 0 738500 -334.88599 -334.88599 -0.16617181 -0.15715871 -0.14216122 -0.19919552 -334.88599 0 738600 -334.88599 -334.88599 -0.0032227752 0.013124274 -0.03525971 0.012467109 -334.88599 0 738658 -334.88599 -334.88599 0.0003998425 8.7939188e-05 -3.3235977e-05 0.0011448243 -334.88599 0 Loop time of 13.9259 on 1 procs for 459 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 = -334.885378055 -334.885985257 -334.885985257 Force two-norm initial, final = 0.586955 1.66642e-06 Force max component initial, final = 0.417197 1.36664e-06 Final line search alpha, max atom move = 1 1.36664e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.549 | 12.549 | 12.549 | 0.0 | 90.11 Neigh | 0.40613 | 0.40613 | 0.40613 | 0.0 | 2.92 Comm | 0.26493 | 0.26493 | 0.26493 | 0.0 | 1.90 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.01 Other | | 0.705 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45791 ave 45791 max 45791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45791 Ave neighs/atom = 394.75 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 : 738658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738658 -334.92795 -334.92795 -56.918288 377.37664 -291.06256 -257.06894 -334.92795 0 738700 -334.92857 -334.92857 7.9708665 8.093714 0.77492461 15.043961 -334.92857 0 738800 -334.92861 -334.92861 -1.0170559 -0.42276722 -2.4133463 -0.21505418 -334.92861 0 738900 -334.92861 -334.92861 0.19848182 0.064353417 0.38827246 0.14281958 -334.92861 0 739000 -334.92861 -334.92861 0.0048948459 -0.0043070301 0.0088352321 0.010156336 -334.92861 0 739013 -334.92861 -334.92861 0.033710116 0.028385657 0.028130527 0.044614163 -334.92861 0 Loop time of 11.3525 on 1 procs for 355 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.927950259 -334.928609762 -334.928609762 Force two-norm initial, final = 0.65286 7.18238e-05 Force max component initial, final = 0.450426 5.32549e-05 Final line search alpha, max atom move = 1 5.32549e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8087 | 9.8087 | 9.8087 | 0.0 | 86.40 Neigh | 0.77683 | 0.77683 | 0.77683 | 0.0 | 6.84 Comm | 0.29834 | 0.29834 | 0.29834 | 0.0 | 2.63 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.01 Other | | 0.4677 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45807 ave 45807 max 45807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45807 Ave neighs/atom = 394.888 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 : 739013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739013 -334.96361 -334.96361 -46.352219 399.2099 -322.65366 -215.61291 -334.96361 0 739100 -334.96414 -334.96414 1.1490654 -2.2211376 4.294495 1.3738387 -334.96414 0 739200 -334.96414 -334.96414 -0.29135518 -1.1416557 -0.80417232 1.0717625 -334.96414 0 739300 -334.96414 -334.96414 1.342657 1.7380009 1.4903041 0.79966594 -334.96414 0 739400 -334.96414 -334.96414 -0.035184723 -0.077532184 -0.01498536 -0.013036625 -334.96414 0 739500 -334.96414 -334.96414 -0.00043277543 -0.00029351671 0.0001547129 -0.0011595225 -334.96414 0 739600 -334.96414 -334.96414 1.7632281e-06 7.0595193e-06 6.4122588e-06 -8.1820938e-06 -334.96414 0 739668 -334.96414 -334.96414 -1.4816854e-06 -1.426473e-06 -1.747282e-06 -1.2713011e-06 -334.96414 0 Loop time of 19.6623 on 1 procs for 655 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 = -334.963608523 -334.964139334 -334.964139334 Force two-norm initial, final = 0.668927 5.49784e-09 Force max component initial, final = 0.476448 2.08587e-09 Final line search alpha, max atom move = 1 2.08587e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.622 | 17.622 | 17.622 | 0.0 | 89.62 Neigh | 0.50405 | 0.50405 | 0.50405 | 0.0 | 2.56 Comm | 0.41042 | 0.41042 | 0.41042 | 0.0 | 2.09 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.01 Other | | 1.124 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46047 ave 46047 max 46047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46047 Ave neighs/atom = 396.957 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739668 -334.98526 -334.98526 -30.899426 393.7912 -349.74022 -136.74926 -334.98526 0 739700 -334.98557 -334.98557 0.6235912 0.24663623 -1.9397584 3.5638958 -334.98557 0 739800 -334.98558 -334.98558 -0.36140794 0.23007958 -0.73104783 -0.58325557 -334.98558 0 739900 -334.98558 -334.98558 0.51716495 0.19727884 0.43973462 0.9144814 -334.98558 0 740000 -334.98558 -334.98558 -0.15122146 -0.35430427 0.16851355 -0.26787366 -334.98558 0 740100 -334.98558 -334.98558 0.00015008196 -0.00028822055 0.00071343323 2.5033201e-05 -334.98558 0 740200 -334.98558 -334.98558 4.6611103e-05 5.0322042e-05 5.5403777e-05 3.4107489e-05 -334.98558 0 740300 -334.98558 -334.98558 1.0993628e-06 5.9858403e-06 -5.0987732e-06 2.4110215e-06 -334.98558 0 740400 -334.98558 -334.98558 1.0107298e-08 -9.5213288e-09 2.7621025e-08 1.2222198e-08 -334.98558 0 740500 -334.98558 -334.98558 -8.4515759e-09 6.740185e-09 -1.0408206e-09 -3.1054092e-08 -334.98558 0 740540 -334.98558 -334.98558 -8.8228179e-10 -7.1502698e-09 1.597106e-09 2.9063185e-09 -334.98558 0 Loop time of 25.5127 on 1 procs for 872 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 = -334.985261327 -334.985581357 -334.985581357 Force two-norm initial, final = 0.651164 1.09296e-11 Force max component initial, final = 0.469951 8.52939e-12 Final line search alpha, max atom move = 1 8.52939e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.626 | 23.626 | 23.626 | 0.0 | 92.60 Neigh | 0.16819 | 0.16819 | 0.16819 | 0.0 | 0.66 Comm | 0.41808 | 0.41808 | 0.41808 | 0.0 | 1.64 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0019312 | 0.0019312 | 0.0019312 | 0.0 | 0.01 Other | | 1.298 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46063 ave 46063 max 46063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46063 Ave neighs/atom = 397.095 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 : 740540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740540 -334.98608 -334.98608 2.9141301 363.22763 -353.30568 -1.1795599 -334.98608 0 740600 -334.98624 -334.98624 0.97822982 -0.42584352 2.3352453 1.0252877 -334.98624 0 740700 -334.98624 -334.98624 0.98957072 1.0515852 0.46912758 1.4479994 -334.98624 0 740800 -334.98624 -334.98624 0.46156218 0.18529325 0.51709605 0.68229724 -334.98624 0 740900 -334.98625 -334.98625 -0.065699117 -0.038113876 -0.095248786 -0.063734688 -334.98625 0 741000 -334.98625 -334.98625 0.0027015068 -0.04354152 0.088198849 -0.036552808 -334.98625 0 741100 -334.98625 -334.98625 -0.0028612341 -0.014807946 0.058931696 -0.052707452 -334.98625 0 741200 -334.98625 -334.98625 -0.0010040653 0.026125612 0.015238927 -0.044376735 -334.98625 0 741300 -334.98625 -334.98625 6.4390957e-05 0.0001544865 -5.9278278e-05 9.7964645e-05 -334.98625 0 741400 -334.98625 -334.98625 3.9972872e-09 6.1795331e-09 -2.5735636e-10 6.0696849e-09 -334.98625 0 741500 -334.98625 -334.98625 -7.3365204e-11 -1.6424995e-09 3.0736021e-09 -1.6511982e-09 -334.98625 0 741505 -334.98625 -334.98625 -1.0461771e-09 -1.9407391e-09 -8.6207473e-10 -3.3571759e-10 -334.98625 0 Loop time of 27.2616 on 1 procs for 965 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.986077771 -334.986245254 -334.986245254 Force two-norm initial, final = 0.604868 3.05e-12 Force max component initial, final = 0.433459 2.31515e-12 Final line search alpha, max atom move = 1 2.31515e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.402 | 25.402 | 25.402 | 0.0 | 93.18 Neigh | 0.046871 | 0.046871 | 0.046871 | 0.0 | 0.17 Comm | 0.56324 | 0.56324 | 0.56324 | 0.0 | 2.07 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.022499 | 0.022499 | 0.022499 | 0.0 | 0.08 Other | | 1.226 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46255 ave 46255 max 46255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46255 Ave neighs/atom = 398.75 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 : 741505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741505 -334.96045 -334.96045 36.657864 297.53069 -351.7146 164.1575 -334.96045 0 741600 -334.96079 -334.96079 -2.2047215 -0.38944284 -1.7124788 -4.512243 -334.96079 0 741700 -334.9608 -334.9608 -1.0114577 -1.1566227 -2.1923693 0.31461893 -334.9608 0 741800 -334.9608 -334.9608 -2.0394995 -1.8112678 -2.6446551 -1.6625755 -334.9608 0 741900 -334.9608 -334.9608 -0.20082028 -0.43189216 0.70493115 -0.87549983 -334.9608 0 742000 -334.9608 -334.9608 -0.021450841 0.0072607064 -0.17917391 0.10756068 -334.9608 0 742100 -334.9608 -334.9608 0.0021576469 -0.0035902119 0.013577778 -0.003514625 -334.9608 0 742200 -334.9608 -334.9608 0.0031761369 -0.0093201597 0.0092453778 0.0096031927 -334.9608 0 742300 -334.9608 -334.9608 -4.7941778e-07 7.3374517e-07 6.6474831e-07 -2.8367468e-06 -334.9608 0 742376 -334.9608 -334.9608 4.136902e-08 3.2129926e-09 7.7287111e-09 1.1316536e-07 -334.9608 0 Loop time of 24.8504 on 1 procs for 871 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 = -334.960451363 -334.960799686 -334.960799686 Force two-norm initial, final = 0.586652 1.36231e-10 Force max component initial, final = 0.419721 1.35039e-10 Final line search alpha, max atom move = 1 1.35039e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.147 | 23.147 | 23.147 | 0.0 | 93.15 Neigh | 0.1069 | 0.1069 | 0.1069 | 0.0 | 0.43 Comm | 0.40295 | 0.40295 | 0.40295 | 0.0 | 1.62 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0019324 | 0.0019324 | 0.0019324 | 0.0 | 0.01 Other | | 1.191 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46259 ave 46259 max 46259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46259 Ave neighs/atom = 398.784 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 : 742376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742376 -334.90543 -334.90543 64.106926 195.79698 -335.80438 332.32818 -334.90543 0 742400 -334.90634 -334.90634 -1.3451755 -5.6634833 -4.7175577 6.3455145 -334.90634 0 742500 -334.90643 -334.90643 2.1595265 1.5852832 -1.0761043 5.9694007 -334.90643 0 742600 -334.90643 -334.90643 0.79537965 0.81018738 1.7581407 -0.18218916 -334.90643 0 742700 -334.90643 -334.90643 0.19389565 0.13809544 0.89568489 -0.45209339 -334.90643 0 742800 -334.90643 -334.90643 0.0035935552 0.034955765 -0.0046768701 -0.019498229 -334.90643 0 742900 -334.90643 -334.90643 0.0007168459 0.0025340162 -0.0011587668 0.00077528825 -334.90643 0 742942 -334.90643 -334.90643 2.1991344e-05 2.3212085e-06 -1.8234364e-05 8.1887188e-05 -334.90643 0 Loop time of 16.251 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.905431818 -334.906432927 -334.906432927 Force two-norm initial, final = 0.622569 1.90484e-07 Force max component initial, final = 0.400754 9.77128e-08 Final line search alpha, max atom move = 1 9.77128e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.897 | 14.897 | 14.897 | 0.0 | 91.67 Neigh | 0.29742 | 0.29742 | 0.29742 | 0.0 | 1.83 Comm | 0.2133 | 0.2133 | 0.2133 | 0.0 | 1.31 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.01 Other | | 0.8422 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46233 ave 46233 max 46233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46233 Ave neighs/atom = 398.56 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 : 742942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742942 -334.82144 -334.82144 107.26745 100.65732 -302.41996 523.56498 -334.82144 0 743000 -334.82357 -334.82357 -7.588719 5.6767103 -11.271304 -17.171563 -334.82357 0 743100 -334.82361 -334.82361 1.5231115 0.70510526 2.3649554 1.4992739 -334.82361 0 743200 -334.82361 -334.82361 0.63283355 1.3068478 -1.1468523 1.7385052 -334.82361 0 743300 -334.82361 -334.82361 0.019623905 0.19210866 -0.23368212 0.10044518 -334.82361 0 743400 -334.82361 -334.82361 -0.0042221829 -0.0040483122 -0.0046300694 -0.0039881671 -334.82361 0 743500 -334.82361 -334.82361 -7.4226532e-05 -0.00024350527 0.00014688559 -0.00012605992 -334.82361 0 743600 -334.82361 -334.82361 -5.9133279e-07 1.7564652e-05 -1.2766521e-05 -6.5721288e-06 -334.82361 0 743680 -334.82361 -334.82361 5.4346432e-08 -8.3902076e-07 -1.6280273e-06 2.6300873e-06 -334.82361 0 Loop time of 20.7518 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.821437194 -334.823610547 -334.823610547 Force two-norm initial, final = 0.755553 3.84068e-09 Force max component initial, final = 0.624886 3.13848e-09 Final line search alpha, max atom move = 1 3.13848e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.318 | 19.318 | 19.318 | 0.0 | 93.09 Neigh | 0.25736 | 0.25736 | 0.25736 | 0.0 | 1.24 Comm | 0.27826 | 0.27826 | 0.27826 | 0.0 | 1.34 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0016401 | 0.0016401 | 0.0016401 | 0.0 | 0.01 Other | | 0.8962 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46214 ave 46214 max 46214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46214 Ave neighs/atom = 398.397 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 : 743680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743680 -334.71218 -334.71218 133.45502 -18.177496 -267.62796 686.17052 -334.71218 0 743700 -334.7153 -334.7153 9.8532794 30.396021 -36.75041 35.914227 -334.7153 0 743800 -334.7158 -334.7158 -3.9896302 -17.391427 -1.2113686 6.633905 -334.7158 0 743900 -334.7158 -334.7158 2.2995191 1.2803406 3.0925754 2.5256412 -334.7158 0 744000 -334.7158 -334.7158 1.7427308 2.8971205 -0.79371106 3.1247828 -334.7158 0 744100 -334.7158 -334.7158 0.10324734 -0.14398394 0.20103777 0.25268819 -334.7158 0 744200 -334.7158 -334.7158 0.0089323057 0.0069190859 0.016887862 0.0029899687 -334.7158 0 744300 -334.7158 -334.7158 0.049487277 0.036415501 0.024080123 0.087966206 -334.7158 0 744377 -334.7158 -334.7158 -0.036854063 -0.046262591 -0.041467427 -0.022832169 -334.7158 0 Loop time of 20.4968 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 = -334.712175786 -334.715803019 -334.715803019 Force two-norm initial, final = 0.91364 8.05802e-05 Force max component initial, final = 0.819078 5.52372e-05 Final line search alpha, max atom move = 1 5.52372e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.115 | 18.115 | 18.115 | 0.0 | 88.38 Neigh | 0.96383 | 0.96383 | 0.96383 | 0.0 | 4.70 Comm | 0.36682 | 0.36682 | 0.36682 | 0.0 | 1.79 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0015271 | 0.0015271 | 0.0015271 | 0.0 | 0.01 Other | | 1.049 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46198 ave 46198 max 46198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46198 Ave neighs/atom = 398.259 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 : 744377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744377 -334.58407 -334.58407 155.96111 -126.27791 -229.82227 823.9835 -334.58407 0 744400 -334.58852 -334.58852 -1.4516702 4.6065633 6.7690639 -15.730638 -334.58852 0 744500 -334.58904 -334.58904 4.2687824 7.10241 9.013004 -3.3090669 -334.58904 0 744600 -334.58904 -334.58904 -0.042296284 -2.1547068 -1.0639382 3.0917562 -334.58904 0 744700 -334.58904 -334.58904 -0.058580478 -0.13319671 -0.076366455 0.033821732 -334.58904 0 744800 -334.58904 -334.58904 0.0061629199 -0.0067208192 0.013454273 0.011755306 -334.58904 0 744900 -334.58904 -334.58904 0.00091404097 -0.00060536844 -0.023439215 0.026786707 -334.58904 0 745000 -334.58904 -334.58904 0.0066227511 0.014136683 0.016731069 -0.010999499 -334.58904 0 745041 -334.58904 -334.58904 0.0034431088 0.0040486673 0.0053021149 0.0009785442 -334.58904 0 Loop time of 19.2618 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 = -334.584071831 -334.589042418 -334.589042418 Force two-norm initial, final = 1.0734 9.65988e-06 Force max component initial, final = 0.983774 6.33243e-06 Final line search alpha, max atom move = 1 6.33243e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.263 | 17.263 | 17.263 | 0.0 | 89.62 Neigh | 0.57042 | 0.57042 | 0.57042 | 0.0 | 2.96 Comm | 0.41868 | 0.41868 | 0.41868 | 0.0 | 2.17 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0014212 | 0.0014212 | 0.0014212 | 0.0 | 0.01 Other | | 1.008 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46309 ave 46309 max 46309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46309 Ave neighs/atom = 399.216 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745041 -334.44465 -334.44465 176.40655 -201.63821 -188.94141 919.79927 -334.44465 0 745100 -334.45039 -334.45039 3.7496254 13.115973 -9.8495967 7.9824993 -334.45039 0 745200 -334.4506 -334.4506 5.6430024 6.440279 19.149189 -8.6604609 -334.4506 0 745300 -334.4506 -334.4506 0.70336538 0.21953614 0.7447219 1.1458381 -334.4506 0 745400 -334.4506 -334.4506 -0.15719082 1.5941033 -1.2164772 -0.84919862 -334.4506 0 745500 -334.4506 -334.4506 0.0095520691 0.083996948 -0.16376618 0.10842544 -334.4506 0 745600 -334.4506 -334.4506 -0.017062634 -0.013770328 -0.017445556 -0.019972017 -334.4506 0 745700 -334.4506 -334.4506 0.003039336 -0.0012792742 0.018958258 -0.0085609756 -334.4506 0 745706 -334.4506 -334.4506 0.0014280502 0.0066614546 0.0030070739 -0.005384378 -334.4506 0 Loop time of 19.6248 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 = -334.44464957 -334.450599134 -334.450599134 Force two-norm initial, final = 1.19188 1.41095e-05 Force max component initial, final = 1.09842 7.95887e-06 Final line search alpha, max atom move = 1 7.95887e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.153 | 17.153 | 17.153 | 0.0 | 87.41 Neigh | 1.0893 | 1.0893 | 1.0893 | 0.0 | 5.55 Comm | 0.49959 | 0.49959 | 0.49959 | 0.0 | 2.55 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.01 Other | | 0.8807 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46316 ave 46316 max 46316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46316 Ave neighs/atom = 399.276 Neighbor list builds = 101 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 : 745706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745706 -334.30146 -334.30146 189.02631 -254.57933 -153.71058 975.36885 -334.30146 0 745800 -334.30782 -334.30782 -0.82476793 5.8494526 -5.756344 -2.5674124 -334.30782 0 745900 -334.30786 -334.30786 -0.29843806 -2.0976937 -2.3545331 3.5569126 -334.30786 0 746000 -334.30786 -334.30786 0.36576414 1.044214 0.072406275 -0.019327889 -334.30786 0 746100 -334.30786 -334.30786 0.02919847 -0.0034868367 0.031466506 0.05961574 -334.30786 0 746200 -334.30786 -334.30786 0.011374475 0.0058284583 0.0029429659 0.025352002 -334.30786 0 746300 -334.30786 -334.30786 0.00036315742 -0.00011041434 0.00011479514 0.0010850914 -334.30786 0 746400 -334.30786 -334.30786 0.00010316303 -0.0010583303 0.0006704355 0.00069738392 -334.30786 0 746494 -334.30786 -334.30786 -1.9072408e-08 -1.5719024e-08 -2.256312e-08 -1.893508e-08 -334.30786 0 Loop time of 22.9409 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 = -334.301457978 -334.307859018 -334.307859018 Force two-norm initial, final = 1.26392 6.36622e-11 Force max component initial, final = 1.16509 2.69601e-11 Final line search alpha, max atom move = 1 2.69601e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.786 | 20.786 | 20.786 | 0.0 | 90.61 Neigh | 0.70489 | 0.70489 | 0.70489 | 0.0 | 3.07 Comm | 0.57382 | 0.57382 | 0.57382 | 0.0 | 2.50 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0016866 | 0.0016866 | 0.0016866 | 0.0 | 0.01 Other | | 0.8737 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46260 ave 46260 max 46260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46260 Ave neighs/atom = 398.793 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 : 746494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746494 -334.16141 -334.16141 187.14876 -291.2052 -123.63727 976.28876 -334.16141 0 746500 -334.16555 -334.16555 8.9917324 -29.953773 40.856201 16.072769 -334.16555 0 746600 -334.16761 -334.16761 2.3679691 45.963601 -16.472422 -22.387272 -334.16761 0 746700 -334.16764 -334.16764 0.64806259 -1.8119442 7.340241 -3.584109 -334.16764 0 746800 -334.16764 -334.16764 -0.10315008 0.58679372 -0.076792566 -0.81945139 -334.16764 0 746900 -334.16764 -334.16764 0.41279073 0.64322532 -0.1229267 0.71807356 -334.16764 0 747000 -334.16764 -334.16764 0.083070969 0.1342791 0.044941579 0.069992225 -334.16764 0 747100 -334.16764 -334.16764 0.0096039408 0.016106796 0.013508934 -0.00080390799 -334.16764 0 747110 -334.16764 -334.16764 0.0019979929 -0.0096167685 0.013971158 0.0016395893 -334.16764 0 Loop time of 18.56 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.16141455 -334.167643336 -334.167643336 Force two-norm initial, final = 1.2709 2.49681e-05 Force max component initial, final = 1.16654 1.66985e-05 Final line search alpha, max atom move = 1 1.66985e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.913 | 15.913 | 15.913 | 0.0 | 85.74 Neigh | 1.2296 | 1.2296 | 1.2296 | 0.0 | 6.62 Comm | 0.30013 | 0.30013 | 0.30013 | 0.0 | 1.62 Output | 0.020684 | 0.020684 | 0.020684 | 0.0 | 0.11 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.01 Other | | 1.095 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46214 ave 46214 max 46214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46214 Ave neighs/atom = 398.397 Neighbor list builds = 134 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 : 747110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747110 -334.15628 -334.15628 21.509375 -3.8425501 -15.129861 83.500537 -334.15628 0 747200 -334.15632 -334.15632 1.7253285 2.120148 3.4209767 -0.36513919 -334.15632 0 747300 -334.15632 -334.15632 1.3397418 1.6957254 1.185498 1.1380019 -334.15632 0 747400 -334.15632 -334.15632 0.77899629 0.65106919 0.91203043 0.77388925 -334.15632 0 747500 -334.15632 -334.15632 -0.34683652 -0.5860681 -0.070661939 -0.38377951 -334.15632 0 747600 -334.15632 -334.15632 -0.0042313379 0.0012762596 -0.017940122 0.0039698487 -334.15632 0 747700 -334.15632 -334.15632 -0.00024779337 -0.00062099849 0.00058912258 -0.00071150422 -334.15632 0 747800 -334.15632 -334.15632 0.00042580717 0.00023353059 0.00062919664 0.00041469427 -334.15632 0 747825 -334.15632 -334.15632 -1.5998089e-05 -6.8474153e-05 -1.0024487e-05 3.0504373e-05 -334.15632 0 Loop time of 20.1573 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 = -334.156280429 -334.156322906 -334.156322906 Force two-norm initial, final = 0.104971 9.22632e-08 Force max component initial, final = 0.0998039 8.18468e-08 Final line search alpha, max atom move = 1 8.18468e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.648 | 18.648 | 18.648 | 0.0 | 92.51 Neigh | 0.042656 | 0.042656 | 0.042656 | 0.0 | 0.21 Comm | 0.2946 | 0.2946 | 0.2946 | 0.0 | 1.46 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0015192 | 0.0015192 | 0.0015192 | 0.0 | 0.01 Other | | 1.171 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46234 ave 46234 max 46234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46234 Ave neighs/atom = 398.569 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 : 747825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747825 -334.01767 -334.01767 195.76054 -291.6399 -89.647057 968.56859 -334.01767 0 747900 -334.02335 -334.02335 -6.2330046 -26.653509 -25.552746 33.507242 -334.02335 0 748000 -334.02343 -334.02343 -2.0263345 -4.6548593 -0.38611817 -1.038026 -334.02343 0 748100 -334.02344 -334.02344 -1.0361927 -2.4446419 -1.1542391 0.49030285 -334.02344 0 748200 -334.02344 -334.02344 -0.1205294 -0.12145797 -0.020454377 -0.21967584 -334.02344 0 748300 -334.02344 -334.02344 -0.17854018 -0.085630382 -0.27809871 -0.17189144 -334.02344 0 748400 -334.02344 -334.02344 0.010903345 -0.022155472 0.0073917898 0.047473716 -334.02344 0 748500 -334.02344 -334.02344 0.043030507 0.039827608 -0.0079698717 0.097233784 -334.02344 0 748600 -334.02344 -334.02344 0.0060044399 -0.02328538 -0.03891677 0.080215469 -334.02344 0 748700 -334.02344 -334.02344 0.00077349798 0.00092131925 0.0010471024 0.00035207233 -334.02344 0 748771 -334.02344 -334.02344 -8.7368935e-05 -7.636016e-05 -9.5573466e-05 -9.0173178e-05 -334.02344 0 Loop time of 27.3184 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.017668195 -334.023439845 -334.023439845 Force two-norm initial, final = 1.25513 2.63983e-07 Force max component initial, final = 1.15772 1.14269e-07 Final line search alpha, max atom move = 1 1.14269e-07 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.698 | 24.698 | 24.698 | 0.0 | 90.41 Neigh | 0.69812 | 0.69812 | 0.69812 | 0.0 | 2.56 Comm | 0.44387 | 0.44387 | 0.44387 | 0.0 | 1.62 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.022439 | 0.022439 | 0.022439 | 0.0 | 0.08 Other | | 1.455 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46180 ave 46180 max 46180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46180 Ave neighs/atom = 398.103 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 : 748771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748771 -333.89868 -333.89868 175.69851 -281.11668 -73.272258 881.48448 -333.89868 0 748800 -333.90296 -333.90296 -3.0716754 -55.994564 22.705266 24.074271 -333.90296 0 748900 -333.90334 -333.90334 6.3012106 6.9177093 10.907587 1.0783356 -333.90334 0 749000 -333.90335 -333.90335 1.9218525 2.6057656 0.84906584 2.3107261 -333.90335 0 749100 -333.90335 -333.90335 0.30927929 0.32816685 0.8886121 -0.28894107 -333.90335 0 749200 -333.90335 -333.90335 0.06652665 0.00048357306 0.11571197 0.083384408 -333.90335 0 749300 -333.90335 -333.90335 0.019237793 0.0059842594 0.065722952 -0.013993833 -333.90335 0 749312 -333.90335 -333.90335 0.0013144806 0.00446709 0.0114006 -0.011924248 -333.90335 0 Loop time of 15.8292 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 = -333.898679727 -333.903354652 -333.903354652 Force two-norm initial, final = 1.14696 2.57139e-05 Force max component initial, final = 1.05397 1.42554e-05 Final line search alpha, max atom move = 1 1.42554e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.848 | 13.848 | 13.848 | 0.0 | 87.48 Neigh | 0.76673 | 0.76673 | 0.76673 | 0.0 | 4.84 Comm | 0.38245 | 0.38245 | 0.38245 | 0.0 | 2.42 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.01 Other | | 0.8311 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46162 ave 46162 max 46162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46162 Ave neighs/atom = 397.948 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 : 749312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749312 -333.79543 -333.79543 144.98172 -265.89759 -54.100594 754.94334 -333.79543 0 749400 -333.79887 -333.79887 -8.6510231 -5.6396444 -15.165374 -5.1480506 -333.79887 0 749500 -333.79891 -333.79891 -2.0705053 0.61711561 -1.8637143 -4.9649173 -333.79891 0 749600 -333.79891 -333.79891 -0.45300844 -0.28142591 -0.47537213 -0.60222726 -333.79891 0 749700 -333.79891 -333.79891 0.11785622 0.17375791 0.12232749 0.057483272 -333.79891 0 749800 -333.79891 -333.79891 -0.0018835299 -0.0022537598 -0.0024305002 -0.00096632974 -333.79891 0 749839 -333.79891 -333.79891 8.4160563e-05 6.329935e-05 7.9186992e-05 0.00010999535 -333.79891 0 Loop time of 15.4266 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 = -333.795433233 -333.798907582 -333.798907582 Force two-norm initial, final = 0.991809 1.97941e-07 Force max component initial, final = 0.902937 1.31542e-07 Final line search alpha, max atom move = 1 1.31542e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.887 | 13.887 | 13.887 | 0.0 | 90.02 Neigh | 0.55376 | 0.55376 | 0.55376 | 0.0 | 3.59 Comm | 0.26175 | 0.26175 | 0.26175 | 0.0 | 1.70 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.017479 | 0.017479 | 0.017479 | 0.0 | 0.11 Other | | 0.7067 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46141 ave 46141 max 46141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46141 Ave neighs/atom = 397.767 Neighbor list builds = 74 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749839 -333.71008 -333.71008 122.82618 -226.57611 -36.916508 631.97117 -333.71008 0 749900 -333.71238 -333.71238 13.352647 11.463579 17.162598 11.431764 -333.71238 0 750000 -333.71247 -333.71247 -0.06049092 -0.10491762 -0.20148465 0.12492951 -333.71247 0 750100 -333.71247 -333.71247 0.022219693 -0.0042567298 0.18458559 -0.11366978 -333.71247 0 750200 -333.71247 -333.71247 0.0053474418 -0.0053275113 0.0070426469 0.01432719 -333.71247 0 750300 -333.71247 -333.71247 0.00027326842 0.00017289935 0.00091211016 -0.00026520425 -333.71247 0 750400 -333.71247 -333.71247 0.000395736 0.00040523993 0.0017742241 -0.00099225599 -333.71247 0 750500 -333.71247 -333.71247 0.0003234837 0.00094763241 0.00089947989 -0.0008766612 -333.71247 0 750530 -333.71247 -333.71247 0.00028608469 -0.00014154408 0.00035378513 0.00064601301 -333.71247 0 Loop time of 20.2566 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 = -333.710077495 -333.71247163 -333.71247163 Force two-norm initial, final = 0.83077 1.64864e-06 Force max component initial, final = 0.756049 7.72776e-07 Final line search alpha, max atom move = 1 7.72776e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.408 | 18.408 | 18.408 | 0.0 | 90.87 Neigh | 0.61859 | 0.61859 | 0.61859 | 0.0 | 3.05 Comm | 0.44793 | 0.44793 | 0.44793 | 0.0 | 2.21 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.01 Other | | 0.7805 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 397.69 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 : 750530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750530 -333.6443 -333.6443 96.33126 -181.33309 -23.136755 493.46362 -333.6443 0 750600 -333.64573 -333.64573 -10.649394 -26.97792 -9.3139509 4.3436879 -333.64573 0 750700 -333.64574 -333.64574 0.10674422 0.85208168 -2.1237736 1.5919245 -333.64574 0 750800 -333.64574 -333.64574 -0.5042848 -0.88048543 -0.0041485375 -0.62822044 -333.64574 0 750900 -333.64574 -333.64574 0.033467456 0.083913429 -0.064032601 0.080521542 -333.64574 0 750941 -333.64574 -333.64574 -0.001310471 -0.037684822 0.003777839 0.02997557 -333.64574 0 Loop time of 12.1344 on 1 procs for 411 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.644304745 -333.645742821 -333.645742821 Force two-norm initial, final = 0.649816 5.90286e-05 Force max component initial, final = 0.590475 4.51064e-05 Final line search alpha, max atom move = 1 4.51064e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.724 | 10.724 | 10.724 | 0.0 | 88.38 Neigh | 0.48974 | 0.48974 | 0.48974 | 0.0 | 4.04 Comm | 0.16597 | 0.16597 | 0.16597 | 0.0 | 1.37 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.01 Other | | 0.7535 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 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 : 750941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750941 -333.59909 -333.59909 66.625861 -132.42954 -10.858319 343.16544 -333.59909 0 751000 -333.59975 -333.59975 21.203687 26.611693 35.463689 1.5356796 -333.59975 0 751100 -333.59978 -333.59978 -2.268105 0.51410653 -4.227652 -3.0907697 -333.59978 0 751200 -333.59978 -333.59978 -1.1911937 -1.7956188 -1.1644552 -0.61350707 -333.59978 0 751300 -333.59978 -333.59978 -0.1203772 -0.16923896 -0.094664135 -0.097228508 -333.59978 0 751400 -333.59978 -333.59978 0.050834786 -0.019975893 0.088653202 0.083827049 -333.59978 0 751500 -333.59978 -333.59978 -0.00063766571 -0.00077955627 -0.00029204402 -0.00084139685 -333.59978 0 751600 -333.59978 -333.59978 1.9867369e-05 2.1954909e-05 -7.7782903e-06 4.5425488e-05 -333.59978 0 751700 -333.59978 -333.59978 -2.5009411e-06 -4.274039e-06 -7.4402973e-07 -2.4847546e-06 -333.59978 0 751800 -333.59978 -333.59978 1.00196e-08 6.8418823e-09 -7.8715116e-10 2.400407e-08 -333.59978 0 751886 -333.59978 -333.59978 2.0814458e-09 8.3759884e-09 -9.8374012e-10 -1.147911e-09 -333.59978 0 Loop time of 26.8057 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 = -333.599086746 -333.599783521 -333.599783521 Force two-norm initial, final = 0.454126 1.03479e-11 Force max component initial, final = 0.4107 1.00264e-11 Final line search alpha, max atom move = 1 1.00264e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.06 | 25.06 | 25.06 | 0.0 | 93.49 Neigh | 0.49093 | 0.49093 | 0.49093 | 0.0 | 1.83 Comm | 0.41093 | 0.41093 | 0.41093 | 0.0 | 1.53 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0021043 | 0.0021043 | 0.0021043 | 0.0 | 0.01 Other | | 0.8413 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 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 : 751886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751886 -333.57501 -333.57501 34.427939 -75.929117 -5.3586813 184.57161 -333.57501 0 751900 -333.57518 -333.57518 -1.4829466 0.25549698 -5.2164646 0.51212794 -333.57518 0 752000 -333.57522 -333.57522 -1.6014447 -0.57605703 -2.2655951 -1.962682 -333.57522 0 752100 -333.57522 -333.57522 0.10278797 -0.1785761 -0.24106578 0.72800578 -333.57522 0 752200 -333.57522 -333.57522 0.025392318 0.016453412 0.045609355 0.014114188 -333.57522 0 752300 -333.57522 -333.57522 0.00026995859 -0.00010936237 -0.00045192779 0.0013711659 -333.57522 0 752400 -333.57522 -333.57522 -3.2594797e-06 -6.5813644e-06 5.2372048e-06 -8.4342795e-06 -333.57522 0 752438 -333.57522 -333.57522 -2.3884424e-07 -3.3733159e-07 -1.3469084e-07 -2.4451029e-07 -333.57522 0 Loop time of 15.4957 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 = -333.575014578 -333.575218736 -333.575218736 Force two-norm initial, final = 0.246375 5.5091e-10 Force max component initial, final = 0.220922 4.03812e-10 Final line search alpha, max atom move = 1 4.03812e-10 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.37 | 14.37 | 14.37 | 0.0 | 92.73 Neigh | 0.093932 | 0.093932 | 0.093932 | 0.0 | 0.61 Comm | 0.32302 | 0.32302 | 0.32302 | 0.0 | 2.08 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.01 Other | | 0.7074 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 752438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752438 -333.5723 -333.5723 0.45722407 -13.82043 -0.15578808 15.34789 -333.5723 0 752500 -333.57231 -333.57231 -0.36715952 -0.64432466 -3.4551327 2.9979788 -333.57231 0 752600 -333.57231 -333.57231 0.035542768 0.37836874 1.2662465 -1.5379869 -333.57231 0 752700 -333.57231 -333.57231 0.068378269 0.12149586 0.082847275 0.00079167054 -333.57231 0 752800 -333.57231 -333.57231 0.007014828 0.16950971 -0.057393678 -0.091071553 -333.57231 0 752900 -333.57231 -333.57231 -0.0020991216 -0.0027569686 -0.0033936521 -0.00014674397 -333.57231 0 752901 -333.57231 -333.57231 0.0004531772 0.00084331477 0.00091013552 -0.00039391868 -333.57231 0 Loop time of 12.9895 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.572298113 -333.572314633 -333.572314633 Force two-norm initial, final = 0.0295039 3.18602e-06 Force max component initial, final = 0.0183717 1.08945e-06 Final line search alpha, max atom move = 1 1.08945e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.389 | 12.389 | 12.389 | 0.0 | 95.38 Neigh | 0.048461 | 0.048461 | 0.048461 | 0.0 | 0.37 Comm | 0.16061 | 0.16061 | 0.16061 | 0.0 | 1.24 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.01 Other | | 0.3897 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 752901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752901 -333.59104 -333.59104 -21.41535 55.528092 9.9231853 -129.69733 -333.59104 0 753000 -333.59116 -333.59116 -1.3646602 3.950231 -0.43786417 -7.6063474 -333.59116 0 753100 -333.59116 -333.59116 0.35711098 -0.076449136 0.9648824 0.18289967 -333.59116 0 753200 -333.59116 -333.59116 0.08693677 1.0155048 -0.49046641 -0.26422811 -333.59116 0 753300 -333.59116 -333.59116 -0.32505749 -0.25560242 -0.3454114 -0.37415864 -333.59116 0 753393 -333.59116 -333.59116 0.0020657587 -0.0076180415 -0.0033376122 0.01715293 -333.59116 0 Loop time of 14.1289 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 = -333.591044436 -333.591164412 -333.591164412 Force two-norm initial, final = 0.175432 2.2923e-05 Force max component initial, final = 0.155251 2.05329e-05 Final line search alpha, max atom move = 1 2.05329e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.754 | 12.754 | 12.754 | 0.0 | 90.27 Neigh | 0.40939 | 0.40939 | 0.40939 | 0.0 | 2.90 Comm | 0.29246 | 0.29246 | 0.29246 | 0.0 | 2.07 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.01 Other | | 0.6717 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46092 ave 46092 max 46092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46092 Ave neighs/atom = 397.345 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 : 753393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753393 -333.63099 -333.63099 -57.926208 102.01084 20.027248 -295.81671 -333.63099 0 753400 -333.63135 -333.63135 18.243793 -3.0493626 24.303116 33.477626 -333.63135 0 753500 -333.63152 -333.63152 1.3934807 2.0816612 1.4749472 0.62383374 -333.63152 0 753600 -333.63152 -333.63152 -0.11819395 0.23880439 0.28962975 -0.88301599 -333.63152 0 753700 -333.63152 -333.63152 -0.096461242 -0.19532713 -0.16022447 0.066167876 -333.63152 0 753800 -333.63152 -333.63152 0.012823422 0.12278132 -0.061449574 -0.022861483 -333.63152 0 753900 -333.63152 -333.63152 0.0209917 -0.0094340848 0.036573203 0.035835982 -333.63152 0 754000 -333.63152 -333.63152 9.8812202e-05 3.7865447e-05 -4.2634774e-05 0.00030120593 -333.63152 0 754100 -333.63152 -333.63152 0.00015109195 0.00012084986 0.00012256441 0.00020986157 -333.63152 0 754200 -333.63152 -333.63152 -8.4849302e-08 -1.4132122e-07 -2.5745403e-08 -8.7481283e-08 -333.63152 0 754300 -333.63152 -333.63152 4.2565948e-09 1.8079882e-08 -2.4849105e-08 1.9539007e-08 -333.63152 0 754371 -333.63152 -333.63152 -9.7856286e-10 -3.1616957e-10 -2.7738022e-09 1.542832e-10 -333.63152 0 Loop time of 27.8568 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 = -333.630994061 -333.631519454 -333.631519454 Force two-norm initial, final = 0.387081 5.71391e-12 Force max component initial, final = 0.354084 3.31988e-12 Final line search alpha, max atom move = 1 3.31988e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.678 | 25.678 | 25.678 | 0.0 | 92.18 Neigh | 0.47139 | 0.47139 | 0.47139 | 0.0 | 1.69 Comm | 0.42679 | 0.42679 | 0.42679 | 0.0 | 1.53 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.022577 | 0.022577 | 0.022577 | 0.0 | 0.08 Other | | 1.258 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46105 ave 46105 max 46105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46105 Ave neighs/atom = 397.457 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 : 754371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754371 -333.69176 -333.69176 -83.27547 155.88149 28.688797 -434.3967 -333.69176 0 754400 -333.6928 -333.6928 -72.230682 -23.410484 -71.709809 -121.57175 -333.6928 0 754500 -333.69293 -333.69293 -4.9340216 -2.6292898 1.7923881 -13.965163 -333.69293 0 754600 -333.69294 -333.69294 -0.42867198 -1.7428762 1.7318525 -1.2749922 -333.69294 0 754700 -333.69294 -333.69294 -0.2780024 0.18140265 -0.92263648 -0.092773381 -333.69294 0 754800 -333.69294 -333.69294 0.26383937 0.2658596 0.32688221 0.19877631 -333.69294 0 754900 -333.69294 -333.69294 0.00053581357 0.0032258175 0.00098208853 -0.0026004653 -333.69294 0 755000 -333.69294 -333.69294 7.962462e-06 8.9064507e-05 -8.9296024e-06 -5.6247518e-05 -333.69294 0 755007 -333.69294 -333.69294 -9.2672654e-06 2.5074769e-05 -6.7869822e-06 -4.6089583e-05 -333.69294 0 Loop time of 18.5076 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 = -333.691764884 -333.692940741 -333.692940741 Force two-norm initial, final = 0.571276 6.76227e-08 Force max component initial, final = 0.519905 5.51655e-08 Final line search alpha, max atom move = 1 5.51655e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.729 | 16.729 | 16.729 | 0.0 | 90.39 Neigh | 0.63454 | 0.63454 | 0.63454 | 0.0 | 3.43 Comm | 0.26694 | 0.26694 | 0.26694 | 0.0 | 1.44 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.021721 | 0.021721 | 0.021721 | 0.0 | 0.12 Other | | 0.8549 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755007 -333.7724 -333.7724 -110.15954 202.44621 35.180774 -568.1056 -333.7724 0 755100 -333.7744 -333.7744 -6.2226807 -29.318836 18.109022 -7.4582289 -333.7744 0 755200 -333.77445 -333.77445 0.34173358 1.1107314 1.3329117 -1.4184423 -333.77445 0 755300 -333.77445 -333.77445 1.1810049 2.0179726 0.67869975 0.84634244 -333.77445 0 755400 -333.77445 -333.77445 -0.048075841 -0.78836505 0.56682218 0.077315348 -333.77445 0 755500 -333.77445 -333.77445 -0.00039747304 0.0074201012 -0.0061576696 -0.0024548508 -333.77445 0 755600 -333.77445 -333.77445 -3.0967784e-05 -0.0011439722 0.00040905908 0.00064200976 -333.77445 0 755700 -333.77445 -333.77445 -9.5309564e-06 -1.6965251e-05 0.00010880329 -0.0001204309 -333.77445 0 755800 -333.77445 -333.77445 2.9991339e-08 1.4703534e-07 2.205946e-08 -7.9120782e-08 -333.77445 0 755814 -333.77445 -333.77445 4.5620483e-09 1.4932827e-08 -7.9146411e-09 6.6679586e-09 -333.77445 0 Loop time of 23.4097 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 = -333.772404496 -333.77444764 -333.77444764 Force two-norm initial, final = 0.746444 2.90357e-11 Force max component initial, final = 0.679828 1.78634e-11 Final line search alpha, max atom move = 1 1.78634e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.21 | 21.21 | 21.21 | 0.0 | 90.60 Neigh | 0.73646 | 0.73646 | 0.73646 | 0.0 | 3.15 Comm | 0.40851 | 0.40851 | 0.40851 | 0.0 | 1.75 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.022129 | 0.022129 | 0.022129 | 0.0 | 0.09 Other | | 1.033 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46081 ave 46081 max 46081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46081 Ave neighs/atom = 397.25 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 : 755814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755814 -333.8715 -333.8715 -119.0659 257.26067 55.579546 -670.0379 -333.8715 0 755900 -333.87441 -333.87441 -13.432896 -26.378508 -3.0559979 -10.864181 -333.87441 0 756000 -333.8745 -333.8745 0.042022225 1.6601698 -0.097035365 -1.4370678 -333.8745 0 756100 -333.8745 -333.8745 0.13669125 0.4242092 -0.77282483 0.75868937 -333.8745 0 756200 -333.8745 -333.8745 0.86005177 0.23831967 1.1576675 1.1841682 -333.8745 0 756300 -333.8745 -333.8745 -0.13159797 -0.25783917 -0.20249411 0.065539376 -333.8745 0 756400 -333.8745 -333.8745 0.083203486 0.14464601 0.20867396 -0.10370952 -333.8745 0 756500 -333.8745 -333.8745 0.027621837 -0.13058986 -0.060237616 0.27369299 -333.8745 0 756600 -333.8745 -333.8745 0.0053223665 -0.02473763 -0.056296784 0.097001513 -333.8745 0 756700 -333.8745 -333.8745 0.00034127323 0.0070961326 -0.0018591823 -0.0042131306 -333.8745 0 756707 -333.8745 -333.8745 0.0016954989 0.0013609656 0.0022783978 0.0014471334 -333.8745 0 Loop time of 26.0078 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 = -333.871496201 -333.874496321 -333.874496321 Force two-norm initial, final = 0.890209 4.76376e-06 Force max component initial, final = 0.801643 2.72542e-06 Final line search alpha, max atom move = 1 2.72542e-06 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.66 | 23.66 | 23.66 | 0.0 | 90.97 Neigh | 0.67709 | 0.67709 | 0.67709 | 0.0 | 2.60 Comm | 0.44611 | 0.44611 | 0.44611 | 0.0 | 1.72 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.0019548 | 0.0019548 | 0.0019548 | 0.0 | 0.01 Other | | 1.222 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46064 ave 46064 max 46064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46064 Ave neighs/atom = 397.103 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 : 756707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756707 -333.98709 -333.98709 -142.30698 281.75678 70.283496 -778.96122 -333.98709 0 756800 -333.99106 -333.99106 -4.3732108 -6.036037 -11.840798 4.7572023 -333.99106 0 756900 -333.99115 -333.99115 3.6826005 -3.0999194 -0.29198842 14.439709 -333.99115 0 757000 -333.99116 -333.99116 1.0092541 1.3888838 2.6590297 -1.0201512 -333.99116 0 757100 -333.99116 -333.99116 0.52354462 1.6974669 -1.8090277 1.6821946 -333.99116 0 757200 -333.99116 -333.99116 -0.019685439 -0.055549023 -0.097000548 0.093493254 -333.99116 0 757300 -333.99116 -333.99116 -0.20437425 -0.32159577 -0.21958514 -0.071941834 -333.99116 0 757400 -333.99116 -333.99116 -0.065984203 -0.073115726 -0.013577936 -0.11125895 -333.99116 0 757500 -333.99116 -333.99116 5.9455311e-05 -4.0774357e-05 5.5850026e-05 0.00016329026 -333.99116 0 757600 -333.99116 -333.99116 1.1986565e-08 2.3274315e-07 -2.2778312e-07 3.0999665e-08 -333.99116 0 757700 -333.99116 -333.99116 -5.6677763e-09 9.0916611e-09 -3.7670336e-08 1.1575346e-08 -333.99116 0 757740 -333.99116 -333.99116 -7.5057212e-11 3.4872123e-09 -4.5396209e-09 8.2723697e-10 -333.99116 0 Loop time of 29.9996 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.987092925 -333.991156922 -333.991156922 Force two-norm initial, final = 1.02771 9.57418e-12 Force max component initial, final = 0.93174 5.42889e-12 Final line search alpha, max atom move = 1 5.42889e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.314 | 27.314 | 27.314 | 0.0 | 91.05 Neigh | 0.87149 | 0.87149 | 0.87149 | 0.0 | 2.91 Comm | 0.46228 | 0.46228 | 0.46228 | 0.0 | 1.54 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.022576 | 0.022576 | 0.022576 | 0.0 | 0.08 Other | | 1.328 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 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 : 757740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757740 -334.11629 -334.11629 -167.96017 285.64136 81.329619 -870.85149 -334.11629 0 757800 -334.1212 -334.1212 -16.948207 -32.940116 -3.9104573 -13.994047 -334.1212 0 757900 -334.12143 -334.12143 2.6591407 3.9064965 1.6303497 2.440576 -334.12143 0 758000 -334.12143 -334.12143 -0.16590865 0.49194375 -0.96869407 -0.020975622 -334.12143 0 758100 -334.12143 -334.12143 0.095201322 -0.52440737 0.030142036 0.77986931 -334.12143 0 758200 -334.12143 -334.12143 0.0069540305 0.0082974405 -0.027203873 0.039768524 -334.12143 0 758300 -334.12143 -334.12143 -0.0025891997 -0.011443379 0.003292535 0.00038324429 -334.12143 0 758400 -334.12143 -334.12143 -0.00046092981 0.00012633078 -0.00093873823 -0.000570382 -334.12143 0 758500 -334.12143 -334.12143 5.3693301e-05 2.5183353e-05 9.3209826e-05 4.2686723e-05 -334.12143 0 758510 -334.12143 -334.12143 -1.3550088e-07 -2.9879991e-05 -1.7831601e-06 3.1256649e-05 -334.12143 0 Loop time of 22.4256 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 = -334.116293891 -334.121432146 -334.121432146 Force two-norm initial, final = 1.13737 5.19463e-08 Force max component initial, final = 1.04138 3.73841e-08 Final line search alpha, max atom move = 1 3.73841e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.375 | 20.375 | 20.375 | 0.0 | 90.86 Neigh | 0.76077 | 0.76077 | 0.76077 | 0.0 | 3.39 Comm | 0.48388 | 0.48388 | 0.48388 | 0.0 | 2.16 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0016608 | 0.0016608 | 0.0016608 | 0.0 | 0.01 Other | | 0.8041 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46080 ave 46080 max 46080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46080 Ave neighs/atom = 397.241 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 : 758510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758510 -334.25567 -334.25567 -177.0434 278.49836 105.17281 -914.80136 -334.25567 0 758600 -334.26139 -334.26139 -10.334771 12.749176 -36.588755 -7.1647337 -334.26139 0 758700 -334.26154 -334.26154 1.9446733 2.1673663 3.9510195 -0.28436598 -334.26154 0 758800 -334.26154 -334.26154 0.015590336 0.15369643 -0.063559986 -0.043365435 -334.26154 0 758900 -334.26154 -334.26154 0.23805476 -0.17790046 0.15289018 0.73917456 -334.26154 0 759000 -334.26154 -334.26154 0.016166704 0.062773187 -0.036252807 0.021979733 -334.26154 0 759100 -334.26154 -334.26154 -0.0037983893 -0.0037338357 -0.0037805278 -0.0038808043 -334.26154 0 759137 -334.26154 -334.26154 0.0056434346 -2.4830738e-05 -0.015110462 0.032065597 -334.26154 0 Loop time of 18.5521 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 = -334.255672976 -334.261543863 -334.261543863 Force two-norm initial, final = 1.1901 4.25145e-05 Force max component initial, final = 1.0936 3.8341e-05 Final line search alpha, max atom move = 1 3.8341e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.565 | 16.565 | 16.565 | 0.0 | 89.29 Neigh | 0.72316 | 0.72316 | 0.72316 | 0.0 | 3.90 Comm | 0.33515 | 0.33515 | 0.33515 | 0.0 | 1.81 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 0.01 Other | | 0.9267 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46140 ave 46140 max 46140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46140 Ave neighs/atom = 397.759 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 : 759137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759137 -334.4 -334.4 -187.94653 238.47313 133.92681 -936.23955 -334.4 0 759200 -334.40607 -334.40607 -3.9013066 53.352125 -44.478008 -20.578037 -334.40607 0 759300 -334.40622 -334.40622 1.4678045 3.6588697 -1.4933886 2.2379325 -334.40622 0 759400 -334.40622 -334.40622 -0.80202501 -0.62664316 0.42724129 -2.2066732 -334.40622 0 759500 -334.40622 -334.40622 -0.4736267 -0.3987535 -0.34845207 -0.67367454 -334.40622 0 759600 -334.40622 -334.40622 0.020271134 -0.038056965 0.00083617325 0.098034195 -334.40622 0 759660 -334.40622 -334.40622 -0.00098782372 -0.00094033907 -0.0032502841 0.001227152 -334.40622 0 Loop time of 15.6168 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 = -334.39999537 -334.406223818 -334.406223818 Force two-norm initial, final = 1.20724 7.53602e-06 Force max component initial, final = 1.11887 3.8831e-06 Final line search alpha, max atom move = 1 3.8831e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.771 | 13.771 | 13.771 | 0.0 | 88.18 Neigh | 0.62999 | 0.62999 | 0.62999 | 0.0 | 4.03 Comm | 0.28884 | 0.28884 | 0.28884 | 0.0 | 1.85 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.01 Other | | 0.9259 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46213 ave 46213 max 46213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46213 Ave neighs/atom = 398.388 Neighbor list builds = 103 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 : 759660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759660 -334.54301 -334.54301 -174.05368 208.80191 167.17365 -898.13661 -334.54301 0 759700 -334.54861 -334.54861 -2.1208304 15.227599 -20.168929 -1.4211613 -334.54861 0 759800 -334.54901 -334.54901 -1.2438635 -3.2034137 0.32618371 -0.85436061 -334.54901 0 759900 -334.54901 -334.54901 -0.019594165 -1.9470178 2.4092026 -0.52096724 -334.54901 0 760000 -334.54901 -334.54901 0.16652754 0.6241985 -0.45624798 0.33163212 -334.54901 0 760100 -334.54901 -334.54901 -0.042716645 -0.14394664 -0.13271263 0.14850933 -334.54901 0 760200 -334.54901 -334.54901 -0.0027041654 -0.010888494 0.0014387994 0.0013371988 -334.54901 0 760300 -334.54901 -334.54901 -0.01302931 -0.018751981 -0.020913117 0.00057716905 -334.54901 0 760400 -334.54901 -334.54901 0.00019052833 0.00091117162 0.00068511776 -0.0010247044 -334.54901 0 760500 -334.54901 -334.54901 -8.9623789e-08 -2.4206617e-07 6.1550786e-07 -6.4231305e-07 -334.54901 0 760600 -334.54901 -334.54901 -1.0638339e-08 -1.1685296e-08 -3.965389e-08 1.9424168e-08 -334.54901 0 760684 -334.54901 -334.54901 2.1294817e-09 9.1255641e-10 3.1810566e-09 2.2948322e-09 -334.54901 0 Loop time of 29.3262 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.543007367 -334.549010915 -334.549010915 Force two-norm initial, final = 1.16115 6.6338e-12 Force max component initial, final = 1.07299 3.79917e-12 Final line search alpha, max atom move = 1 3.79917e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.428 | 26.428 | 26.428 | 0.0 | 90.12 Neigh | 0.71841 | 0.71841 | 0.71841 | 0.0 | 2.45 Comm | 0.71002 | 0.71002 | 0.71002 | 0.0 | 2.42 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.0021939 | 0.0021939 | 0.0021939 | 0.0 | 0.01 Other | | 1.467 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46197 ave 46197 max 46197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46197 Ave neighs/atom = 398.25 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 : 760684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760684 -334.67749 -334.67749 -169.1149 125.82314 196.68366 -829.85149 -334.67749 0 760700 -334.68184 -334.68184 3.8112916 -11.005988 54.363754 -31.923892 -334.68184 0 760800 -334.68276 -334.68276 9.8654236 -1.2063357 26.106723 4.6958838 -334.68276 0 760900 -334.68277 -334.68277 -1.0975887 1.8879526 -2.1599978 -3.0207209 -334.68277 0 761000 -334.68277 -334.68277 0.3759208 0.26158933 0.45644006 0.409733 -334.68277 0 761100 -334.68277 -334.68277 0.032992305 0.073399407 -0.010232614 0.035810124 -334.68277 0 761200 -334.68277 -334.68277 -0.002712773 -0.0010303483 -0.0075404284 0.00043245781 -334.68277 0 761300 -334.68277 -334.68277 -1.8918656e-05 -4.9075509e-05 6.8656817e-06 -1.4546142e-05 -334.68277 0 761400 -334.68277 -334.68277 1.4311402e-05 1.2941154e-05 1.6564423e-05 1.3428629e-05 -334.68277 0 761500 -334.68277 -334.68277 -5.3526611e-09 -6.9049276e-09 -3.6189696e-09 -5.5340861e-09 -334.68277 0 761600 -334.68277 -334.68277 3.482055e-09 4.5378216e-09 3.5342762e-09 2.3740672e-09 -334.68277 0 761634 -334.68277 -334.68277 -3.7298887e-10 -5.8779827e-10 -1.6385295e-10 -3.6731538e-10 -334.68277 0 Loop time of 27.3774 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.677492203 -334.682774219 -334.682774219 Force two-norm initial, final = 1.06906 2.47487e-12 Force max component initial, final = 0.991132 8.84695e-13 Final line search alpha, max atom move = 1 8.84695e-13 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.778 | 24.778 | 24.778 | 0.0 | 90.51 Neigh | 0.60312 | 0.60312 | 0.60312 | 0.0 | 2.20 Comm | 0.57532 | 0.57532 | 0.57532 | 0.0 | 2.10 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.018317 | 0.018317 | 0.018317 | 0.0 | 0.07 Other | | 1.402 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46010 ave 46010 max 46010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46010 Ave neighs/atom = 396.638 Neighbor list builds = 87 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761634 -334.79594 -334.79594 -146.93266 35.711827 242.3009 -718.8107 -334.79594 0 761700 -334.79988 -334.79988 8.9116875 1.1735506 15.255276 10.306236 -334.79988 0 761800 -334.80001 -334.80001 1.5016191 -9.8541176 17.659733 -3.3007587 -334.80001 0 761900 -334.80002 -334.80002 0.12207742 0.43797052 -0.8328335 0.76109523 -334.80002 0 762000 -334.80002 -334.80002 -0.11285414 -0.093413226 -0.11771468 -0.12743451 -334.80002 0 762100 -334.80002 -334.80002 -0.00060015687 -0.014220372 -0.0084154857 0.020835387 -334.80002 0 762200 -334.80002 -334.80002 0.00030016668 2.6334248e-05 0.00051376651 0.00036039928 -334.80002 0 762223 -334.80002 -334.80002 1.4199234e-05 -0.00020011711 -0.00012271319 0.000365428 -334.80002 0 Loop time of 17.6566 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 = -334.79593547 -334.800018644 -334.800018644 Force two-norm initial, final = 0.941091 5.61924e-07 Force max component initial, final = 0.858286 4.36441e-07 Final line search alpha, max atom move = 1 4.36441e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.2 | 15.2 | 15.2 | 0.0 | 86.09 Neigh | 0.93966 | 0.93966 | 0.93966 | 0.0 | 5.32 Comm | 0.45905 | 0.45905 | 0.45905 | 0.0 | 2.60 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.01 Other | | 1.056 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46026 ave 46026 max 46026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46026 Ave neighs/atom = 396.776 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762223 -334.89149 -334.89149 -115.57479 -63.740167 287.37532 -570.35954 -334.89149 0 762300 -334.89406 -334.89406 -4.1601984 -12.1592 -8.6857957 8.3644005 -334.89406 0 762400 -334.89416 -334.89416 0.88075523 -1.1932842 2.5580424 1.2775075 -334.89416 0 762500 -334.89416 -334.89416 -0.073544211 -0.052047913 -0.032952783 -0.13563194 -334.89416 0 762600 -334.89416 -334.89416 0.014555281 0.0069436628 0.0030465187 0.03367566 -334.89416 0 762700 -334.89416 -334.89416 -4.7496325e-06 1.4320209e-06 -3.8451353e-06 -1.1835783e-05 -334.89416 0 762800 -334.89416 -334.89416 -1.9703097e-08 -1.3975534e-07 -6.8256469e-08 1.4890252e-07 -334.89416 0 762888 -334.89416 -334.89416 -4.7043383e-09 -8.1978994e-09 -3.0484567e-09 -2.8666589e-09 -334.89416 0 Loop time of 19.6064 on 1 procs for 665 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.891490438 -334.894157339 -334.894157339 Force two-norm initial, final = 0.792552 1.99559e-11 Force max component initial, final = 0.680882 9.78509e-12 Final line search alpha, max atom move = 1 9.78509e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.689 | 17.689 | 17.689 | 0.0 | 90.22 Neigh | 0.71706 | 0.71706 | 0.71706 | 0.0 | 3.66 Comm | 0.3421 | 0.3421 | 0.3421 | 0.0 | 1.74 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.021816 | 0.021816 | 0.021816 | 0.0 | 0.11 Other | | 0.8361 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46015 ave 46015 max 46015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46015 Ave neighs/atom = 396.681 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 : 762888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762888 -334.95919 -334.95919 -77.071802 -159.75435 326.45672 -397.91778 -334.95919 0 762900 -334.96029 -334.96029 -40.780003 -37.788291 -53.983474 -30.568244 -334.96029 0 763000 -334.96058 -334.96058 -3.5351132 2.6152347 -7.9492781 -5.2712962 -334.96058 0 763100 -334.96058 -334.96058 0.57096092 0.79492808 -0.37510261 1.2930573 -334.96058 0 763200 -334.96058 -334.96058 -0.0061987442 -0.073577284 0.082205492 -0.027224441 -334.96058 0 763300 -334.96058 -334.96058 2.321631e-07 -1.5429837e-06 6.0743542e-07 1.6320376e-06 -334.96058 0 763310 -334.96058 -334.96058 -1.9248951e-07 -1.8225624e-05 1.0980338e-05 6.6678173e-06 -334.96058 0 Loop time of 13.0018 on 1 procs for 422 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 = -334.959193345 -334.960580111 -334.960580111 Force two-norm initial, final = 0.659105 4.74984e-08 Force max component initial, final = 0.474947 2.17544e-08 Final line search alpha, max atom move = 1 2.17544e-08 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.578 | 11.578 | 11.578 | 0.0 | 89.05 Neigh | 0.48435 | 0.48435 | 0.48435 | 0.0 | 3.73 Comm | 0.13559 | 0.13559 | 0.13559 | 0.0 | 1.04 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.01 Other | | 0.8025 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46062 ave 46062 max 46062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46062 Ave neighs/atom = 397.086 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 : 763310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763310 -334.99726 -334.99726 -38.477189 -250.24945 353.55946 -218.74158 -334.99726 0 763400 -334.99778 -334.99778 1.458232 1.399729 1.4926349 1.482332 -334.99778 0 763500 -334.99779 -334.99779 0.17771572 0.38101785 -0.77234642 0.92447572 -334.99779 0 763600 -334.99779 -334.99779 -0.1955846 -0.083053009 -0.063379559 -0.44032122 -334.99779 0 763700 -334.99779 -334.99779 -0.045674906 -0.051189684 -0.037390409 -0.048444626 -334.99779 0 763774 -334.99779 -334.99779 -0.020005301 -0.018931989 -0.0019564242 -0.03912749 -334.99779 0 Loop time of 14.0812 on 1 procs for 464 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 = -334.99726126 -334.99778931 -334.99778931 Force two-norm initial, final = 0.584857 5.93747e-05 Force max component initial, final = 0.421956 4.67013e-05 Final line search alpha, max atom move = 1 4.67013e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.997 | 12.997 | 12.997 | 0.0 | 92.30 Neigh | 0.3833 | 0.3833 | 0.3833 | 0.0 | 2.72 Comm | 0.19777 | 0.19777 | 0.19777 | 0.0 | 1.40 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.01 Other | | 0.5022 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 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 : 763774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763774 -335.0073 -335.0073 -8.3879382 -335.98949 365.95487 -55.129197 -335.0073 0 763800 -335.00748 -335.00748 -2.1677215 9.6016976 -6.1389827 -9.9658793 -335.00748 0 763900 -335.00749 -335.00749 -1.9885213 -0.19014845 -2.9292927 -2.8461228 -335.00749 0 764000 -335.00749 -335.00749 0.013791967 -0.60768639 0.08200016 0.56706213 -335.00749 0 764100 -335.00749 -335.00749 0.021390187 0.084798947 0.3638081 -0.38443648 -335.00749 0 764200 -335.00749 -335.00749 0.020128694 -0.0028469045 0.0067585449 0.056474442 -335.00749 0 764280 -335.00749 -335.00749 0.00029405763 0.00070538056 0.00014055102 3.6241303e-05 -335.00749 0 Loop time of 15.1154 on 1 procs for 506 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 = -335.007298987 -335.007487867 -335.007487867 Force two-norm initial, final = 0.597072 2.78207e-06 Force max component initial, final = 0.436727 8.42071e-07 Final line search alpha, max atom move = 1 8.42071e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.881 | 13.881 | 13.881 | 0.0 | 91.83 Neigh | 0.22721 | 0.22721 | 0.22721 | 0.0 | 1.50 Comm | 0.28505 | 0.28505 | 0.28505 | 0.0 | 1.89 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.01 Other | | 0.7209 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45868 ave 45868 max 45868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45868 Ave neighs/atom = 395.414 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 : 764280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764280 -334.99392 -334.99392 13.426066 -399.01186 359.79109 79.498973 -334.99392 0 764300 -334.99414 -334.99414 1.9568875 -11.564307 4.7581709 12.676799 -334.99414 0 764400 -334.99415 -334.99415 -0.45534357 0.39153208 -2.0690339 0.31147107 -334.99415 0 764500 -334.99415 -334.99415 -0.013992552 -0.18366804 0.35383475 -0.21214436 -334.99415 0 764600 -334.99415 -334.99415 0.035198452 0.037633935 0.078472293 -0.01051087 -334.99415 0 764700 -334.99415 -334.99415 0.00034217982 -0.0053693816 0.0083592338 -0.0019633127 -334.99415 0 764800 -334.99415 -334.99415 1.8561128e-05 -2.47355e-05 4.9468591e-05 3.0950295e-05 -334.99415 0 764900 -334.99415 -334.99415 5.6843901e-08 1.1317431e-07 -6.6619056e-07 7.2354796e-07 -334.99415 0 765000 -334.99415 -334.99415 6.1892074e-09 1.2304147e-08 2.3245419e-09 3.938933e-09 -334.99415 0 765023 -334.99415 -334.99415 -2.9556291e-09 -1.6241016e-09 -2.0317657e-09 -5.2110199e-09 -334.99415 0 Loop time of 21.8958 on 1 procs for 743 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 = -334.993918268 -334.994151097 -334.994151097 Force two-norm initial, final = 0.648923 8.66306e-12 Force max component initial, final = 0.476172 6.21849e-12 Final line search alpha, max atom move = 1 6.21849e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.4 | 20.4 | 20.4 | 0.0 | 93.17 Neigh | 0.1656 | 0.1656 | 0.1656 | 0.0 | 0.76 Comm | 0.32836 | 0.32836 | 0.32836 | 0.0 | 1.50 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.0016859 | 0.0016859 | 0.0016859 | 0.0 | 0.01 Other | | 1 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45854 ave 45854 max 45854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45854 Ave neighs/atom = 395.293 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765023 -334.96369 -334.96369 31.199327 -423.9702 338.73254 178.83564 -334.96369 0 765100 -334.96412 -334.96412 0.7333483 2.8592861 0.90579446 -1.5650356 -334.96412 0 765200 -334.96412 -334.96412 0.21567386 1.0584231 -0.00048959886 -0.41091195 -334.96412 0 765300 -334.96412 -334.96412 0.44581382 0.26861412 0.32249346 0.74633387 -334.96412 0 765400 -334.96412 -334.96412 0.000538076 0.00054608257 0.00098312972 8.50157e-05 -334.96412 0 765500 -334.96412 -334.96412 0.00019899938 0.00011680831 0.00031928892 0.00016090091 -334.96412 0 765589 -334.96412 -334.96412 -6.5444066e-08 -1.0969365e-07 -1.0219077e-07 1.5552226e-08 -334.96412 0 Loop time of 16.207 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.963691245 -334.964124856 -334.964124856 Force two-norm initial, final = 0.68506 3.32141e-10 Force max component initial, final = 0.505965 1.30967e-10 Final line search alpha, max atom move = 1 1.30967e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.935 | 14.935 | 14.935 | 0.0 | 92.15 Neigh | 0.19098 | 0.19098 | 0.19098 | 0.0 | 1.18 Comm | 0.24456 | 0.24456 | 0.24456 | 0.0 | 1.51 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.017555 | 0.017555 | 0.017555 | 0.0 | 0.11 Other | | 0.8189 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45663 ave 45663 max 45663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45663 Ave neighs/atom = 393.647 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765589 -334.9239 -334.9239 47.067142 -390.21656 306.6131 224.80488 -334.9239 0 765600 -334.92438 -334.92438 8.9197147 14.084594 9.8128396 2.8617107 -334.92438 0 765700 -334.92449 -334.92449 -3.4709557 -0.8222829 -3.7313362 -5.859248 -334.92449 0 765800 -334.9245 -334.9245 -0.15957356 0.74887084 -0.62217406 -0.60541746 -334.9245 0 765900 -334.9245 -334.9245 0.0064074004 -0.0091833716 -0.01035264 0.038758213 -334.9245 0 765971 -334.9245 -334.9245 -0.017709831 -0.01654867 -0.01529212 -0.021288704 -334.9245 0 Loop time of 11.2386 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.923897041 -334.924496548 -334.924496548 Force two-norm initial, final = 0.655961 4.89007e-05 Force max component initial, final = 0.465703 2.54048e-05 Final line search alpha, max atom move = 1 2.54048e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9973 | 9.9973 | 9.9973 | 0.0 | 88.96 Neigh | 0.42398 | 0.42398 | 0.42398 | 0.0 | 3.77 Comm | 0.23642 | 0.23642 | 0.23642 | 0.0 | 2.10 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.01 Other | | 0.5799 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45649 ave 45649 max 45649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45649 Ave neighs/atom = 393.526 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 : 765971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765971 -334.88155 -334.88155 48.754393 -354.54639 260.00477 240.8048 -334.88155 0 766000 -334.88212 -334.88212 -2.4493349 -4.0645775 -1.3304765 -1.9529507 -334.88212 0 766100 -334.88215 -334.88215 -1.8588341 -0.95986099 -1.9936646 -2.6229766 -334.88215 0 766200 -334.88215 -334.88215 0.57773027 0.8934673 0.2085642 0.63115932 -334.88215 0 766300 -334.88215 -334.88215 -0.11602695 -0.066217369 -0.35666775 0.074804281 -334.88215 0 766400 -334.88215 -334.88215 -0.022528239 0.052915375 -0.092238721 -0.028261371 -334.88215 0 766500 -334.88215 -334.88215 -0.0046966134 -0.010061487 -0.0082927118 0.0042643587 -334.88215 0 766600 -334.88215 -334.88215 -0.00059624491 -7.17263e-05 -0.00023219842 -0.00148481 -334.88215 0 766700 -334.88215 -334.88215 -0.00010298224 -0.0025541633 0.0015110224 0.00073419414 -334.88215 0 766800 -334.88215 -334.88215 4.9937901e-07 5.5679168e-07 8.5957868e-07 8.1766661e-08 -334.88215 0 766809 -334.88215 -334.88215 -1.2319362e-07 1.2525111e-07 -3.0468861e-07 -1.9014338e-07 -334.88215 0 Loop time of 23.8822 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 = -334.881549029 -334.882154781 -334.882154781 Force two-norm initial, final = 0.605454 4.68097e-10 Force max component initial, final = 0.423163 3.63594e-10 Final line search alpha, max atom move = 1 3.63594e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.316 | 22.316 | 22.316 | 0.0 | 93.44 Neigh | 0.18914 | 0.18914 | 0.18914 | 0.0 | 0.79 Comm | 0.32429 | 0.32429 | 0.32429 | 0.0 | 1.36 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.022186 | 0.022186 | 0.022186 | 0.0 | 0.09 Other | | 1.03 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45659 ave 45659 max 45659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45659 Ave neighs/atom = 393.612 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766809 -334.84212 -334.84212 47.265049 -312.46535 212.19108 242.06941 -334.84212 0 766900 -334.84264 -334.84264 -5.9702705 -18.900596 -0.06820023 1.0579851 -334.84264 0 767000 -334.84265 -334.84265 -1.1936881 -2.124067 -1.2190065 -0.23799092 -334.84265 0 767100 -334.84265 -334.84265 -0.3121536 -0.81083507 0.089689743 -0.21531548 -334.84265 0 767200 -334.84265 -334.84265 -0.00032519821 -0.0087043715 0.0063231858 0.0014055911 -334.84265 0 767300 -334.84265 -334.84265 -0.00093851543 -0.0016741102 -0.00068107766 -0.00046035846 -334.84265 0 767400 -334.84265 -334.84265 -2.5966751e-06 -1.3467019e-06 -3.7611463e-06 -2.6821772e-06 -334.84265 0 767500 -334.84265 -334.84265 -2.4658886e-09 1.2710502e-08 4.4170869e-10 -2.0549876e-08 -334.84265 0 767513 -334.84265 -334.84265 9.3240771e-10 -9.4859143e-09 3.6226044e-09 8.660533e-09 -334.84265 0 Loop time of 20.135 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 = -334.842122207 -334.842645997 -334.842645997 Force two-norm initial, final = 0.542399 1.88798e-11 Force max component initial, final = 0.372962 1.13264e-11 Final line search alpha, max atom move = 1 1.13264e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.362 | 18.362 | 18.362 | 0.0 | 91.20 Neigh | 0.61806 | 0.61806 | 0.61806 | 0.0 | 3.07 Comm | 0.33919 | 0.33919 | 0.33919 | 0.0 | 1.68 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 0.01 Other | | 0.8136 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45625 ave 45625 max 45625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45625 Ave neighs/atom = 393.319 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767513 -334.81015 -334.81015 22.768947 -257.51401 152.92779 172.89306 -334.81015 0 767600 -334.81046 -334.81046 4.5273813 0.21614787 15.701735 -2.3357388 -334.81046 0 767700 -334.81047 -334.81047 1.1484224 -0.0052825456 1.7581545 1.6923953 -334.81047 0 767800 -334.81047 -334.81047 0.41045898 0.5892591 0.0021988037 0.63991904 -334.81047 0 767900 -334.81047 -334.81047 0.13542893 0.13270972 0.35836467 -0.084787602 -334.81047 0 767986 -334.81047 -334.81047 -0.028885154 -0.049896873 -0.010829016 -0.025929572 -334.81047 0 Loop time of 13.6182 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 = -334.810146012 -334.810469747 -334.810469747 Force two-norm initial, final = 0.418535 7.40466e-05 Force max component initial, final = 0.307393 5.95771e-05 Final line search alpha, max atom move = 1 5.95771e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.383 | 12.383 | 12.383 | 0.0 | 90.93 Neigh | 0.37873 | 0.37873 | 0.37873 | 0.0 | 2.78 Comm | 0.10408 | 0.10408 | 0.10408 | 0.0 | 0.76 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.01 Other | | 0.7513 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45641 ave 45641 max 45641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45641 Ave neighs/atom = 393.457 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 : 767986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767986 -334.78895 -334.78895 2.036124 -186.71192 97.580276 95.240021 -334.78895 0 768000 -334.78907 -334.78907 -10.432597 21.781621 -30.863597 -22.215816 -334.78907 0 768100 -334.78908 -334.78908 -2.4139798 -1.8077807 -4.5381779 -0.89598087 -334.78908 0 768200 -334.78908 -334.78908 0.001526732 -0.3852646 0.34797397 0.041870821 -334.78908 0 768300 -334.78908 -334.78908 -0.0048756713 0.17933739 -0.38786744 0.19390304 -334.78908 0 768400 -334.78908 -334.78908 -0.037648924 0.027852683 0.018314421 -0.15911388 -334.78908 0 768500 -334.78908 -334.78908 0.0052390801 0.0081950157 0.0080601548 -0.00053793023 -334.78908 0 768514 -334.78908 -334.78908 0.036506175 0.044913266 0.038837106 0.025768155 -334.78908 0 Loop time of 14.9312 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 = -334.788953413 -334.789083112 -334.789083112 Force two-norm initial, final = 0.279663 7.75496e-05 Force max component initial, final = 0.222886 5.36235e-05 Final line search alpha, max atom move = 1 5.36235e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.216 | 14.216 | 14.216 | 0.0 | 95.21 Neigh | 0.098082 | 0.098082 | 0.098082 | 0.0 | 0.66 Comm | 0.11717 | 0.11717 | 0.11717 | 0.0 | 0.78 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.017424 | 0.017424 | 0.017424 | 0.0 | 0.12 Other | | 0.4823 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7475 ave 7475 max 7475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45637 ave 45637 max 45637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45637 Ave neighs/atom = 393.422 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 : 768514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768514 -334.78051 -334.78051 4.5209957 -69.790683 37.416284 45.937386 -334.78051 0 768600 -334.78053 -334.78053 -0.44687867 -0.29775198 -0.44866351 -0.59422053 -334.78053 0 768700 -334.78054 -334.78054 0.031176463 -0.10003026 0.035781215 0.15777843 -334.78054 0 768800 -334.78054 -334.78054 0.22348535 0.64071391 0.10117905 -0.071436916 -334.78054 0 768900 -334.78054 -334.78054 -0.018156244 -0.019264339 -0.016147313 -0.019057079 -334.78054 0 768901 -334.78054 -334.78054 0.0022056562 0.00093461784 0.0028590122 0.0028233386 -334.78054 0 Loop time of 11.0078 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.780508353 -334.780535117 -334.780535117 Force two-norm initial, final = 0.11107 1.39633e-05 Force max component initial, final = 0.083313 3.41287e-06 Final line search alpha, max atom move = 1 3.41287e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.289 | 10.289 | 10.289 | 0.0 | 93.47 Neigh | 0.092188 | 0.092188 | 0.092188 | 0.0 | 0.84 Comm | 0.1304 | 0.1304 | 0.1304 | 0.0 | 1.18 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.01 Other | | 0.4948 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45669 ave 45669 max 45669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45669 Ave neighs/atom = 393.698 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 : 768901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768901 -334.78534 -334.78534 -13.951541 24.039609 -22.049718 -43.844515 -334.78534 0 769000 -334.78535 -334.78535 -0.089138178 -0.13730933 0.029839487 -0.15994469 -334.78535 0 769100 -334.78535 -334.78535 0.0004495635 0.053141379 0.07711619 -0.12890888 -334.78535 0 769200 -334.78535 -334.78535 0.00030432527 0.00029476321 -0.00077786548 0.0013960781 -334.78535 0 769300 -334.78535 -334.78535 2.7684214e-06 8.1822922e-06 3.7318777e-06 -3.6089056e-06 -334.78535 0 769356 -334.78535 -334.78535 -3.4967696e-07 -7.4918615e-07 -7.8234521e-07 4.8250049e-07 -334.78535 0 Loop time of 12.8807 on 1 procs for 455 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.785338014 -334.785350895 -334.785350895 Force two-norm initial, final = 0.0666587 1.44717e-09 Force max component initial, final = 0.05234 9.3393e-10 Final line search alpha, max atom move = 1 9.3393e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.645 | 11.645 | 11.645 | 0.0 | 90.41 Neigh | 0.04957 | 0.04957 | 0.04957 | 0.0 | 0.38 Comm | 0.1884 | 0.1884 | 0.1884 | 0.0 | 1.46 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.01 Other | | 0.9967 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45677 ave 45677 max 45677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45677 Ave neighs/atom = 393.767 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769356 -334.80304 -334.80304 -16.408247 131.62741 -83.41285 -97.439305 -334.80304 0 769400 -334.80313 -334.80313 -2.6393022 -2.6739442 -1.8644918 -3.3794707 -334.80313 0 769500 -334.80314 -334.80314 -0.34288429 -1.0630522 1.783121 -1.7487217 -334.80314 0 769600 -334.80314 -334.80314 0.37834198 0.33264552 0.23161314 0.57076728 -334.80314 0 769700 -334.80314 -334.80314 -0.052280597 -0.068305874 -0.11686464 0.028328724 -334.80314 0 769800 -334.80314 -334.80314 -0.018893514 0.006141711 -0.0068605982 -0.055961655 -334.80314 0 769802 -334.80314 -334.80314 -0.01043478 -0.022022797 -0.016157518 0.0068759741 -334.80314 0 Loop time of 12.8453 on 1 procs for 446 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.803039254 -334.803141192 -334.803141192 Force two-norm initial, final = 0.222944 4.27006e-05 Force max component initial, final = 0.157129 2.62859e-05 Final line search alpha, max atom move = 1 2.62859e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.796 | 11.796 | 11.796 | 0.0 | 91.83 Neigh | 0.23867 | 0.23867 | 0.23867 | 0.0 | 1.86 Comm | 0.059353 | 0.059353 | 0.059353 | 0.0 | 0.46 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.01 Other | | 0.7502 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45705 ave 45705 max 45705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45705 Ave neighs/atom = 394.009 Neighbor list builds = 29 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 : 769802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769802 -334.83196 -334.83196 -25.182992 226.05591 -145.57006 -156.03483 -334.83196 0 769900 -334.83222 -334.83222 0.10110746 -1.8302207 5.5993126 -3.4657696 -334.83222 0 770000 -334.83222 -334.83222 0.096841748 0.75493855 -0.85119536 0.38678205 -334.83222 0 770100 -334.83222 -334.83222 -0.18382957 0.11185695 -0.20060949 -0.46273616 -334.83222 0 770200 -334.83222 -334.83222 -0.0011411523 -0.0037597189 -0.035307748 0.03564401 -334.83222 0 770300 -334.83222 -334.83222 -3.6697487e-05 -5.5919743e-05 -4.1701718e-05 -1.2470999e-05 -334.83222 0 770400 -334.83222 -334.83222 -1.4493469e-08 -5.2809664e-08 2.8815833e-07 -2.7882908e-07 -334.83222 0 770434 -334.83222 -334.83222 1.8099758e-08 4.119676e-09 2.9867375e-08 2.0312223e-08 -334.83222 0 Loop time of 18.2032 on 1 procs for 632 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.831955409 -334.83222032 -334.83222032 Force two-norm initial, final = 0.376375 4.48697e-11 Force max component initial, final = 0.269845 3.56563e-11 Final line search alpha, max atom move = 1 3.56563e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.892 | 16.892 | 16.892 | 0.0 | 92.80 Neigh | 0.32526 | 0.32526 | 0.32526 | 0.0 | 1.79 Comm | 0.22722 | 0.22722 | 0.22722 | 0.0 | 1.25 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.01 Other | | 0.7571 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45729 ave 45729 max 45729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45729 Ave neighs/atom = 394.216 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 : 770434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770434 -334.86921 -334.86921 -40.487101 296.52421 -200.42846 -217.55706 -334.86921 0 770500 -334.86966 -334.86966 -13.498928 -10.92353 -10.816923 -18.756332 -334.86966 0 770600 -334.86967 -334.86967 -0.25561369 -0.82702602 0.1286001 -0.068415135 -334.86967 0 770700 -334.86967 -334.86967 -0.16450531 -0.16699348 0.435611 -0.76213345 -334.86967 0 770800 -334.86967 -334.86967 0.022999738 0.24617833 -0.056430302 -0.12074881 -334.86967 0 770900 -334.86967 -334.86967 -0.015320073 -0.017411999 0.0069403805 -0.035488601 -334.86967 0 771000 -334.86967 -334.86967 0.00013433025 -6.6760894e-05 0.00029780149 0.00017195016 -334.86967 0 771100 -334.86967 -334.86967 -1.1788897e-05 -1.8733645e-05 6.1442204e-06 -2.2777266e-05 -334.86967 0 771183 -334.86967 -334.86967 8.8128518e-10 1.5694858e-08 2.6295431e-08 -3.9346433e-08 -334.86967 0 Loop time of 21.4438 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 = -334.869208895 -334.869669394 -334.869669394 Force two-norm initial, final = 0.506449 6.46313e-11 Force max component initial, final = 0.35395 4.69703e-11 Final line search alpha, max atom move = 1 4.69703e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.805 | 19.805 | 19.805 | 0.0 | 92.36 Neigh | 0.43561 | 0.43561 | 0.43561 | 0.0 | 2.03 Comm | 0.453 | 0.453 | 0.453 | 0.0 | 2.11 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.022071 | 0.022071 | 0.022071 | 0.0 | 0.10 Other | | 0.7276 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45771 ave 45771 max 45771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45771 Ave neighs/atom = 394.578 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 : 771183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771183 -334.9107 -334.9107 -52.309714 345.28356 -262.48923 -239.72347 -334.9107 0 771200 -334.91122 -334.91122 9.1372688 7.95442 17.75744 1.6999462 -334.91122 0 771300 -334.91129 -334.91129 -1.7085844 -2.5653303 -0.51147132 -2.0489515 -334.91129 0 771400 -334.9113 -334.9113 -0.74489792 -0.70060928 -0.73709839 -0.7969861 -334.9113 0 771500 -334.9113 -334.9113 -0.96044359 -0.88542572 -1.5868354 -0.40906965 -334.9113 0 771600 -334.9113 -334.9113 -0.13130266 -0.48173913 0.26903205 -0.18120091 -334.9113 0 771700 -334.9113 -334.9113 -0.0015090168 -0.0030737373 -1.8352789e-05 -0.0014349602 -334.9113 0 771800 -334.9113 -334.9113 0.00064562291 0.00038035989 0.0011426199 0.00041388892 -334.9113 0 771829 -334.9113 -334.9113 -5.1146788e-07 1.119196e-05 -1.2794106e-05 6.7742028e-08 -334.9113 0 Loop time of 18.5431 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 = -334.910700164 -334.911297126 -334.911297126 Force two-norm initial, final = 0.598309 6.36475e-08 Force max component initial, final = 0.412129 1.52736e-08 Final line search alpha, max atom move = 1 1.52736e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.862 | 16.862 | 16.862 | 0.0 | 90.93 Neigh | 0.36984 | 0.36984 | 0.36984 | 0.0 | 1.99 Comm | 0.27259 | 0.27259 | 0.27259 | 0.0 | 1.47 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 0.01 Other | | 1.037 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45799 ave 45799 max 45799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45799 Ave neighs/atom = 394.819 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 : 771829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771829 -334.9512 -334.9512 -47.63701 388.53697 -296.59771 -234.85029 -334.9512 0 771900 -334.95179 -334.95179 4.9710052 6.6901465 -2.4860721 10.708941 -334.95179 0 772000 -334.9518 -334.9518 0.36014957 -1.1364638 2.6043143 -0.38740184 -334.9518 0 772100 -334.9518 -334.9518 -0.25717608 0.88712573 -0.64260063 -1.0160533 -334.9518 0 772200 -334.9518 -334.9518 0.65062541 0.77579728 1.9685522 -0.79247328 -334.9518 0 772300 -334.9518 -334.9518 0.0021163975 -0.0035724196 0.011429406 -0.0015077938 -334.9518 0 772400 -334.9518 -334.9518 8.7091204e-05 0.00011343053 1.6214827e-05 0.00013162826 -334.9518 0 772420 -334.9518 -334.9518 6.2148523e-06 -4.912977e-05 1.4251878e-05 5.3522449e-05 -334.9518 0 Loop time of 16.975 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.951202132 -334.951801242 -334.951801242 Force two-norm initial, final = 0.653043 1.1059e-07 Force max component initial, final = 0.463723 6.38853e-08 Final line search alpha, max atom move = 1 6.38853e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.52 | 15.52 | 15.52 | 0.0 | 91.43 Neigh | 0.37114 | 0.37114 | 0.37114 | 0.0 | 2.19 Comm | 0.34126 | 0.34126 | 0.34126 | 0.0 | 2.01 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.02161 | 0.02161 | 0.02161 | 0.0 | 0.13 Other | | 0.7209 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45811 ave 45811 max 45811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45811 Ave neighs/atom = 394.922 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772420 -334.98394 -334.98394 -48.065608 401.13653 -340.08586 -205.2475 -334.98394 0 772500 -334.98443 -334.98443 -0.76952388 -1.2427872 1.048888 -2.1146724 -334.98443 0 772600 -334.98443 -334.98443 1.4902386 1.185519 1.6322585 1.6529383 -334.98443 0 772700 -334.98443 -334.98443 0.19746638 0.9719675 -0.23455617 -0.1450122 -334.98443 0 772800 -334.98443 -334.98443 0.00033500839 -0.0017525062 -0.0013331828 0.0040907142 -334.98443 0 772900 -334.98443 -334.98443 4.7569425e-05 0.00011389633 5.9273067e-05 -3.0461123e-05 -334.98443 0 772939 -334.98443 -334.98443 -6.3482332e-07 -6.5100183e-06 9.3072856e-06 -4.7017373e-06 -334.98443 0 Loop time of 15.1178 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 = -334.983940679 -334.984430875 -334.984430875 Force two-norm initial, final = 0.677469 1.81908e-08 Force max component initial, final = 0.478729 1.11106e-08 Final line search alpha, max atom move = 1 1.11106e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.676 | 13.676 | 13.676 | 0.0 | 90.46 Neigh | 0.45135 | 0.45135 | 0.45135 | 0.0 | 2.99 Comm | 0.35336 | 0.35336 | 0.35336 | 0.0 | 2.34 Output | 0.020584 | 0.020584 | 0.020584 | 0.0 | 0.14 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.01 Other | | 0.6158 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46047 ave 46047 max 46047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46047 Ave neighs/atom = 396.957 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 : 772939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772939 -335.00193 -335.00193 -21.290612 399.06463 -356.68355 -106.25291 -335.00193 0 773000 -335.0022 -335.0022 2.4918076 5.8883146 4.5962412 -3.009133 -335.0022 0 773100 -335.0022 -335.0022 -1.1628456 -2.7566567 -0.95978897 0.22790887 -335.0022 0 773200 -335.0022 -335.0022 0.44181528 0.45443325 0.24531626 0.62569632 -335.0022 0 773300 -335.0022 -335.0022 0.054189373 0.16136338 -0.091944016 0.093148754 -335.0022 0 773400 -335.0022 -335.0022 -0.021632816 -0.029996163 -0.016453202 -0.018449084 -335.0022 0 773500 -335.0022 -335.0022 -0.0029121544 -0.00063878117 -0.0056756321 -0.0024220499 -335.0022 0 773600 -335.0022 -335.0022 -0.00045602244 -0.00048120925 -0.00067161554 -0.00021524253 -335.0022 0 773700 -335.0022 -335.0022 -1.2608711e-07 1.2217128e-05 3.7917282e-06 -1.6387118e-05 -335.0022 0 773720 -335.0022 -335.0022 -6.1820567e-09 -9.5118255e-08 6.4748058e-08 1.1824027e-08 -335.0022 0 Loop time of 22.1552 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 = -335.001927789 -335.002200984 -335.002200984 Force two-norm initial, final = 0.652416 1.39211e-10 Force max component initial, final = 0.476226 1.13461e-10 Final line search alpha, max atom move = 1 1.13461e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.358 | 20.358 | 20.358 | 0.0 | 91.89 Neigh | 0.29391 | 0.29391 | 0.29391 | 0.0 | 1.33 Comm | 0.38416 | 0.38416 | 0.38416 | 0.0 | 1.73 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0017292 | 0.0017292 | 0.0017292 | 0.0 | 0.01 Other | | 1.117 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46051 ave 46051 max 46051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46051 Ave neighs/atom = 396.991 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773720 -334.99845 -334.99845 7.9987558 364.22467 -365.14674 24.918337 -334.99845 0 773800 -334.99863 -334.99863 0.40007021 2.3462735 -2.4591008 1.3130379 -334.99863 0 773900 -334.99863 -334.99863 -0.080089392 0.18315632 -0.39548056 -0.027943935 -334.99863 0 774000 -334.99863 -334.99863 -0.089645143 -0.45349329 -0.23136182 0.41591968 -334.99863 0 774100 -334.99863 -334.99863 0.004621259 -0.0034189796 0.0019535319 0.015329225 -334.99863 0 774127 -334.99863 -334.99863 -0.013744072 -0.010999121 -0.020403171 -0.0098299231 -334.99863 0 Loop time of 11.413 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.998454697 -334.99863412 -334.99863412 Force two-norm initial, final = 0.616415 3.25402e-05 Force max component initial, final = 0.435737 2.43568e-05 Final line search alpha, max atom move = 1 2.43568e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.645 | 10.645 | 10.645 | 0.0 | 93.27 Neigh | 0.0029812 | 0.0029812 | 0.0029812 | 0.0 | 0.03 Comm | 0.1879 | 0.1879 | 0.1879 | 0.0 | 1.65 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.01 Other | | 0.5763 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46239 ave 46239 max 46239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46239 Ave neighs/atom = 398.612 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 : 774127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774127 -334.96818 -334.96818 42.141956 296.9232 -363.19405 192.69671 -334.96818 0 774200 -334.9686 -334.9686 -4.2859379 -4.6500871 -3.0867914 -5.1209352 -334.9686 0 774300 -334.96861 -334.96861 -0.28208772 -1.6334179 1.1072868 -0.32013205 -334.96861 0 774400 -334.96861 -334.96861 -0.069044161 0.077654394 0.93172042 -1.2165073 -334.96861 0 774500 -334.96861 -334.96861 0.085704641 0.17432361 0.033771554 0.04901876 -334.96861 0 774600 -334.96861 -334.96861 0.0017638869 0.0046084447 7.4760771e-05 0.00060845519 -334.96861 0 774700 -334.96861 -334.96861 -3.4176148e-06 8.5910717e-07 -2.1427508e-06 -8.9692007e-06 -334.96861 0 774800 -334.96861 -334.96861 -3.2188637e-07 -5.2304429e-07 -2.712465e-07 -1.7136833e-07 -334.96861 0 774900 -334.96861 -334.96861 -3.4103362e-08 -4.9872564e-08 -1.0258553e-08 -4.2178969e-08 -334.96861 0 774971 -334.96861 -334.96861 -6.0431681e-09 -6.776474e-09 -7.8497774e-09 -3.5032528e-09 -334.96861 0 Loop time of 24.1735 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 = -334.968178396 -334.968611608 -334.968611608 Force two-norm initial, final = 0.609197 1.68186e-11 Force max component initial, final = 0.433412 9.37126e-12 Final line search alpha, max atom move = 1 9.37126e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.581 | 22.581 | 22.581 | 0.0 | 93.41 Neigh | 0.24305 | 0.24305 | 0.24305 | 0.0 | 1.01 Comm | 0.304 | 0.304 | 0.304 | 0.0 | 1.26 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0018828 | 0.0018828 | 0.0018828 | 0.0 | 0.01 Other | | 1.043 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46255 ave 46255 max 46255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46255 Ave neighs/atom = 398.75 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 : 774971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774971 -334.90834 -334.90834 73.467637 197.47432 -344.48338 367.41197 -334.90834 0 775000 -334.90942 -334.90942 -5.8079631 -4.5363852 -11.736926 -1.1505785 -334.90942 0 775100 -334.90951 -334.90951 0.5177764 4.5329397 0.44971138 -3.4293219 -334.90951 0 775200 -334.90951 -334.90951 0.0016638837 0.043329762 -0.068287146 0.029949034 -334.90951 0 775300 -334.90951 -334.90951 0.013721062 0.026026095 0.00029432407 0.014842767 -334.90951 0 775400 -334.90951 -334.90951 -2.8478573e-05 -8.2623431e-05 -7.0153637e-05 6.734135e-05 -334.90951 0 775500 -334.90951 -334.90951 3.0482225e-09 9.9680626e-09 2.931849e-09 -3.7552442e-09 -334.90951 0 775587 -334.90951 -334.90951 -5.288836e-08 -5.5985914e-09 -1.1517523e-07 -3.7891262e-08 -334.90951 0 Loop time of 17.6774 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.908337792 -334.909508612 -334.909508612 Force two-norm initial, final = 0.659342 1.45869e-10 Force max component initial, final = 0.438469 1.37507e-10 Final line search alpha, max atom move = 1 1.37507e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.269 | 16.269 | 16.269 | 0.0 | 92.03 Neigh | 0.44852 | 0.44852 | 0.44852 | 0.0 | 2.54 Comm | 0.15192 | 0.15192 | 0.15192 | 0.0 | 0.86 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0013506 | 0.0013506 | 0.0013506 | 0.0 | 0.01 Other | | 0.8066 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46229 ave 46229 max 46229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46229 Ave neighs/atom = 398.526 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775587 -334.81969 -334.81969 111.54556 96.610481 -314.59438 552.6206 -334.81969 0 775600 -334.82165 -334.82165 -85.047611 -62.352348 -116.26723 -76.523259 -334.82165 0 775700 -334.8221 -334.8221 0.41163071 6.9428648 -1.7611874 -3.9467853 -334.8221 0 775800 -334.8221 -334.8221 -0.47493473 0.4650575 -0.92676398 -0.96309772 -334.8221 0 775900 -334.8221 -334.8221 -0.48377698 0.9326626 0.041852786 -2.4258463 -334.8221 0 776000 -334.82211 -334.82211 0.10933391 0.39359324 0.11697054 -0.18256205 -334.82211 0 776100 -334.82211 -334.82211 0.0010921965 -0.0026517694 0.0026527244 0.0032756344 -334.82211 0 776200 -334.82211 -334.82211 0.00012054121 0.00026757744 -0.00014578661 0.00023983278 -334.82211 0 776300 -334.82211 -334.82211 4.6715138e-09 8.0754397e-07 1.189408e-06 -1.9829374e-06 -334.82211 0 776344 -334.82211 -334.82211 5.8688787e-09 5.8134134e-08 -5.8118248e-08 1.759075e-08 -334.82211 0 Loop time of 21.7605 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 = -334.819692281 -334.822105007 -334.822105007 Force two-norm initial, final = 0.793078 2.61203e-10 Force max component initial, final = 0.659561 6.93931e-11 Final line search alpha, max atom move = 1 6.93931e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.955 | 19.955 | 19.955 | 0.0 | 91.70 Neigh | 0.70743 | 0.70743 | 0.70743 | 0.0 | 3.25 Comm | 0.31134 | 0.31134 | 0.31134 | 0.0 | 1.43 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0016623 | 0.0016623 | 0.0016623 | 0.0 | 0.01 Other | | 0.7847 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46198 ave 46198 max 46198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46198 Ave neighs/atom = 398.259 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 : 776344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776344 -334.70638 -334.70638 143.93858 -14.717239 -274.4489 720.98186 -334.70638 0 776400 -334.71013 -334.71013 1.0282211 5.88082 9.9637758 -12.759933 -334.71013 0 776500 -334.71028 -334.71028 -6.0395573 -2.3394995 -7.4110753 -8.368097 -334.71028 0 776600 -334.71028 -334.71028 -0.060560086 0.91013836 -1.1734285 0.081609932 -334.71028 0 776700 -334.71029 -334.71029 0.027386313 -0.95578988 0.6362868 0.40166202 -334.71029 0 776800 -334.71029 -334.71029 -0.0054131939 0.10858855 -0.058210626 -0.06661751 -334.71029 0 776900 -334.71029 -334.71029 -0.043468536 -0.023198267 -0.056917723 -0.050289618 -334.71029 0 777000 -334.71029 -334.71029 0.00010779131 -0.00058761099 -0.0019729839 0.0028839688 -334.71029 0 777100 -334.71029 -334.71029 -3.9980496e-06 -0.00013902875 0.00012415928 2.8753153e-06 -334.71029 0 777200 -334.71029 -334.71029 -1.6310313e-09 -9.7167852e-09 -1.1459697e-08 1.6283388e-08 -334.71029 0 777271 -334.71029 -334.71029 -5.2499321e-10 -4.1636641e-10 1.9627204e-10 -1.3548853e-09 -334.71029 0 Loop time of 26.6665 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 = -334.706379645 -334.710285318 -334.710285318 Force two-norm initial, final = 0.956331 2.21947e-12 Force max component initial, final = 0.860632 1.61693e-12 Final line search alpha, max atom move = 1 1.61693e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.286 | 24.286 | 24.286 | 0.0 | 91.07 Neigh | 0.68266 | 0.68266 | 0.68266 | 0.0 | 2.56 Comm | 0.51411 | 0.51411 | 0.51411 | 0.0 | 1.93 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0020278 | 0.0020278 | 0.0020278 | 0.0 | 0.01 Other | | 1.181 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46174 ave 46174 max 46174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46174 Ave neighs/atom = 398.052 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777271 -334.57492 -334.57492 158.92147 -126.41914 -236.63243 839.81598 -334.57492 0 777300 -334.57973 -334.57973 -0.64072382 -67.826878 66.34942 -0.44471356 -334.57973 0 777400 -334.58012 -334.58012 0.64989665 3.2046086 -1.655529 0.40061044 -334.58012 0 777500 -334.58013 -334.58013 -1.0273112 -2.5736807 -0.77697537 0.26872258 -334.58013 0 777600 -334.58013 -334.58013 0.091747242 0.47356087 0.065009002 -0.26332815 -334.58013 0 777700 -334.58013 -334.58013 -0.0087392568 -0.016130333 -0.013511848 0.0034244111 -334.58013 0 777788 -334.58013 -334.58013 0.0010833261 0.00059635543 -6.9304142e-05 0.0027229269 -334.58013 0 Loop time of 15.295 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.574922199 -334.580131373 -334.580131373 Force two-norm initial, final = 1.09502 5.09778e-06 Force max component initial, final = 1.00268 3.25014e-06 Final line search alpha, max atom move = 1 3.25014e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.701 | 13.701 | 13.701 | 0.0 | 89.58 Neigh | 0.56862 | 0.56862 | 0.56862 | 0.0 | 3.72 Comm | 0.37658 | 0.37658 | 0.37658 | 0.0 | 2.46 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.01 Other | | 0.6478 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46317 ave 46317 max 46317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46317 Ave neighs/atom = 399.284 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 : 777788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777788 -334.43301 -334.43301 176.38453 -210.39969 -195.92969 935.48298 -334.43301 0 777800 -334.43788 -334.43788 113.21522 -169.44221 262.26385 246.82402 -334.43788 0 777900 -334.43915 -334.43915 -4.6746908 -12.268323 0.0060690999 -1.7618183 -334.43915 0 778000 -334.43917 -334.43917 0.2917728 -0.30772017 0.21300988 0.97002868 -334.43917 0 778100 -334.43917 -334.43917 0.097128816 0.83556554 -0.87946411 0.33528502 -334.43917 0 778200 -334.43917 -334.43917 -0.0082945666 -0.025410736 0.00028514569 0.00024189006 -334.43917 0 778300 -334.43917 -334.43917 0.00058750606 -0.00013759495 0.0019188186 -1.8705444e-05 -334.43917 0 778400 -334.43917 -334.43917 -6.5608702e-06 -4.6696426e-06 -9.5086477e-06 -5.5043202e-06 -334.43917 0 778500 -334.43917 -334.43917 8.5000704e-09 -1.4150049e-10 2.831449e-08 -2.672778e-09 -334.43917 0 778527 -334.43917 -334.43917 -8.1189019e-09 -5.3430097e-08 3.4960725e-08 -5.8873336e-09 -334.43917 0 Loop time of 21.6051 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 = -334.433009898 -334.439166504 -334.439166504 Force two-norm initial, final = 1.21459 8.25898e-11 Force max component initial, final = 1.11717 6.38383e-11 Final line search alpha, max atom move = 1 6.38383e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.738 | 19.738 | 19.738 | 0.0 | 91.36 Neigh | 0.8402 | 0.8402 | 0.8402 | 0.0 | 3.89 Comm | 0.31299 | 0.31299 | 0.31299 | 0.0 | 1.45 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.021943 | 0.021943 | 0.021943 | 0.0 | 0.10 Other | | 0.6912 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46320 ave 46320 max 46320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46320 Ave neighs/atom = 399.31 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 : 778527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778527 -334.28797 -334.28797 186.5852 -259.36857 -162.756 981.88017 -334.28797 0 778600 -334.29435 -334.29435 10.258892 -8.1249583 10.540367 28.361266 -334.29435 0 778700 -334.29451 -334.29451 -1.5168962 0.44088131 -3.3659171 -1.6256528 -334.29451 0 778800 -334.29452 -334.29452 0.41542936 1.5306923 -0.16694269 -0.11746159 -334.29452 0 778900 -334.29452 -334.29452 -0.081849374 0.69347476 -0.44665266 -0.49237022 -334.29452 0 779000 -334.29452 -334.29452 -0.4302915 -0.46919546 -0.57358544 -0.24809361 -334.29452 0 779100 -334.29452 -334.29452 -0.23100258 -0.30621223 -0.17334752 -0.21344801 -334.29452 0 779200 -334.29452 -334.29452 -0.014627624 -0.020310459 -0.04141046 0.017838048 -334.29452 0 779300 -334.29452 -334.29452 -0.00086041797 -0.00078669623 -0.00094284387 -0.0008517138 -334.29452 0 779372 -334.29452 -334.29452 -7.2656777e-07 -1.142098e-06 -3.9516314e-07 -6.4244216e-07 -334.29452 0 Loop time of 24.7622 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.287972942 -334.294518378 -334.294518378 Force two-norm initial, final = 1.2753 6.32538e-09 Force max component initial, final = 1.17289 1.80681e-09 Final line search alpha, max atom move = 1 1.80681e-09 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.249 | 22.249 | 22.249 | 0.0 | 89.85 Neigh | 1.0983 | 1.0983 | 1.0983 | 0.0 | 4.44 Comm | 0.49657 | 0.49657 | 0.49657 | 0.0 | 2.01 Output | 0.020738 | 0.020738 | 0.020738 | 0.0 | 0.08 Modify | 0.022245 | 0.022245 | 0.022245 | 0.0 | 0.09 Other | | 0.8758 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46236 ave 46236 max 46236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46236 Ave neighs/atom = 398.586 Neighbor list builds = 118 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 : 779372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779372 -334.14668 -334.14668 192.47013 -291.5741 -126.14454 995.12904 -334.14668 0 779400 -334.15259 -334.15259 27.662902 16.519306 35.357464 31.111938 -334.15259 0 779500 -334.15307 -334.15307 -0.55875274 -0.73581467 -1.5589895 0.61854589 -334.15307 0 779600 -334.15308 -334.15308 -0.97470633 0.17358291 -1.9466307 -1.1510712 -334.15308 0 779700 -334.15308 -334.15308 -0.42106884 -0.29891006 -0.76552876 -0.1987677 -334.15308 0 779800 -334.15308 -334.15308 -0.084732425 0.092460005 -0.046962523 -0.29969476 -334.15308 0 779894 -334.15308 -334.15308 0.0045568797 0.0080492809 0.0036408088 0.0019805495 -334.15308 0 Loop time of 15.393 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 = -334.146678675 -334.153076789 -334.153076789 Force two-norm initial, final = 1.29303 1.95856e-05 Force max component initial, final = 1.18908 9.62368e-06 Final line search alpha, max atom move = 1 9.62368e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.607 | 13.607 | 13.607 | 0.0 | 88.40 Neigh | 0.71355 | 0.71355 | 0.71355 | 0.0 | 4.64 Comm | 0.32748 | 0.32748 | 0.32748 | 0.0 | 2.13 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.01745 | 0.01745 | 0.01745 | 0.0 | 0.11 Other | | 0.7273 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46218 ave 46218 max 46218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46218 Ave neighs/atom = 398.431 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 : 779894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779894 -334.1475 -334.1475 10.545644 -3.0832777 -9.4335784 44.153787 -334.1475 0 779900 -334.1475 -334.1475 -1.37391 -1.4458296 -4.0619265 1.3860261 -334.1475 0 780000 -334.14751 -334.14751 -0.54170784 -1.228913 -1.087398 0.69118746 -334.14751 0 780100 -334.14751 -334.14751 0.058187526 0.023042463 0.41284964 -0.26132953 -334.14751 0 780200 -334.14751 -334.14751 0.01807597 0.31897769 -0.03851498 -0.2262348 -334.14751 0 780300 -334.14751 -334.14751 -0.015160172 -0.016101871 -0.013272061 -0.016106584 -334.14751 0 780400 -334.14751 -334.14751 -2.55197e-05 -0.00016731337 -0.00026401076 0.00035476503 -334.14751 0 780430 -334.14751 -334.14751 -3.546639e-06 -2.4640653e-05 -5.610807e-05 7.0108806e-05 -334.14751 0 Loop time of 15.2069 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.147496096 -334.147506905 -334.147506905 Force two-norm initial, final = 0.0556545 1.19644e-07 Force max component initial, final = 0.0527769 8.38003e-08 Final line search alpha, max atom move = 1 8.38003e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.248 | 14.248 | 14.248 | 0.0 | 93.69 Neigh | 0.069942 | 0.069942 | 0.069942 | 0.0 | 0.46 Comm | 0.29265 | 0.29265 | 0.29265 | 0.0 | 1.92 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.01 Other | | 0.5952 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46214 ave 46214 max 46214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46214 Ave neighs/atom = 398.397 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 : 780430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780430 -334.00863 -334.00863 187.50217 -292.94041 -101.23317 956.68009 -334.00863 0 780500 -334.01431 -334.01431 -10.295903 -3.7678521 -13.150395 -13.969462 -334.01431 0 780600 -334.01438 -334.01438 0.038172179 5.1242434 -0.099974632 -4.9097523 -334.01438 0 780700 -334.01438 -334.01438 0.49389927 0.38186003 0.64003552 0.45980227 -334.01438 0 780800 -334.01438 -334.01438 -0.0050334278 -0.21411913 -0.0035725593 0.2025914 -334.01438 0 780900 -334.01438 -334.01438 -0.012129873 -0.028102535 -0.024019178 0.015732093 -334.01438 0 781000 -334.01438 -334.01438 0.05436083 0.043991188 0.069124886 0.049966415 -334.01438 0 781100 -334.01438 -334.01438 -0.006244101 -0.0004809764 -0.0037849467 -0.01446638 -334.01438 0 781200 -334.01438 -334.01438 -0.0073890661 -0.007305442 -0.0052036502 -0.0096581061 -334.01438 0 781300 -334.01438 -334.01438 -0.003920291 -0.0057022272 -0.0036305616 -0.0024280842 -334.01438 0 781400 -334.01438 -334.01438 -0.0023708591 -0.0025321531 -0.0010909097 -0.0034895147 -334.01438 0 781431 -334.01438 -334.01438 0.0020604235 0.0015936496 0.0011269574 0.0034606634 -334.01438 0 Loop time of 28.736 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.008633232 -334.01438031 -334.01438031 Force two-norm initial, final = 1.24381 6.28131e-06 Force max component initial, final = 1.14354 4.13582e-06 Final line search alpha, max atom move = 1 4.13582e-06 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.244 | 26.244 | 26.244 | 0.0 | 91.33 Neigh | 0.59999 | 0.59999 | 0.59999 | 0.0 | 2.09 Comm | 0.4106 | 0.4106 | 0.4106 | 0.0 | 1.43 Output | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.00 Modify | 0.022563 | 0.022563 | 0.022563 | 0.0 | 0.08 Other | | 1.458 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46196 ave 46196 max 46196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46196 Ave neighs/atom = 398.241 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 : 781431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781431 -333.88967 -333.88967 172.22006 -280.57113 -75.053087 872.28439 -333.88967 0 781500 -333.89421 -333.89421 2.6743357 10.764835 -30.302881 27.561053 -333.89421 0 781600 -333.89431 -333.89431 0.76492451 0.88321751 0.75812883 0.65342718 -333.89431 0 781700 -333.89431 -333.89431 0.21235013 0.54340014 -0.022835375 0.11648564 -333.89431 0 781800 -333.89431 -333.89431 0.13944812 0.2737699 0.14094535 0.0036290919 -333.89431 0 781900 -333.89431 -333.89431 0.051346474 -0.13615971 0.10307268 0.18712645 -333.89431 0 781925 -333.89431 -333.89431 -0.0047971493 0.00040401244 -0.03360739 0.01881193 -333.89431 0 Loop time of 14.5165 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 = -333.889671711 -333.894313798 -333.894313798 Force two-norm initial, final = 1.13677 6.11562e-05 Force max component initial, final = 1.043 4.01941e-05 Final line search alpha, max atom move = 1 4.01941e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.985 | 12.985 | 12.985 | 0.0 | 89.45 Neigh | 0.53473 | 0.53473 | 0.53473 | 0.0 | 3.68 Comm | 0.29999 | 0.29999 | 0.29999 | 0.0 | 2.07 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.01 Other | | 0.6957 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46169 ave 46169 max 46169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46169 Ave neighs/atom = 398.009 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 : 781925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781925 -333.78652 -333.78652 141.48788 -268.65614 -59.017396 752.13719 -333.78652 0 782000 -333.78992 -333.78992 -1.9588323 29.700414 -14.558241 -21.01867 -333.78992 0 782100 -333.78997 -333.78997 1.999462 2.301313 5.4775824 -1.7805093 -333.78997 0 782200 -333.78998 -333.78998 -0.35674143 1.2328262 0.41156582 -2.7146163 -333.78998 0 782300 -333.78998 -333.78998 -0.37914532 -2.0772854 0.85490279 0.084946645 -333.78998 0 782400 -333.78998 -333.78998 -0.053998367 -0.019490057 0.082551168 -0.22505621 -333.78998 0 782500 -333.78998 -333.78998 0.013903421 -0.0079002983 0.057858671 -0.00824811 -333.78998 0 782600 -333.78998 -333.78998 -0.00088528177 -0.021658109 0.025326023 -0.0063237598 -333.78998 0 782700 -333.78998 -333.78998 -0.0058214971 -0.0028737988 -0.0078635685 -0.006727124 -333.78998 0 782800 -333.78998 -333.78998 -7.9851872e-09 -5.4930384e-08 6.5220618e-08 -3.4245795e-08 -333.78998 0 782900 -333.78998 -333.78998 -1.8574258e-08 -2.6819577e-08 -1.3798769e-08 -1.5104429e-08 -333.78998 0 783000 -333.78998 -333.78998 4.4973746e-09 4.7894956e-09 5.6547694e-09 3.0478588e-09 -333.78998 0 783055 -333.78998 -333.78998 -4.2167577e-09 -7.4113813e-09 -5.8257503e-09 5.8685855e-10 -333.78998 0 Loop time of 32.3027 on 1 procs for 1130 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.786523191 -333.789977319 -333.789977319 Force two-norm initial, final = 0.990125 1.13841e-11 Force max component initial, final = 0.8996 8.86828e-12 Final line search alpha, max atom move = 1 8.86828e-12 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.439 | 29.439 | 29.439 | 0.0 | 91.13 Neigh | 0.78038 | 0.78038 | 0.78038 | 0.0 | 2.42 Comm | 0.6307 | 0.6307 | 0.6307 | 0.0 | 1.95 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.00 Modify | 0.0024137 | 0.0024137 | 0.0024137 | 0.0 | 0.01 Other | | 1.45 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46157 ave 46157 max 46157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46157 Ave neighs/atom = 397.905 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 : 783055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783055 -333.70142 -333.70142 124.26243 -221.28914 -36.352823 630.42924 -333.70142 0 783100 -333.7037 -333.7037 -3.8327927 23.926367 -7.0949052 -28.32984 -333.7037 0 783200 -333.70379 -333.70379 1.5618129 2.7826297 -1.2225601 3.1253691 -333.70379 0 783300 -333.7038 -333.7038 0.82083652 1.554503 1.6476666 -0.73966011 -333.7038 0 783400 -333.7038 -333.7038 0.17504076 0.19738816 0.68126065 -0.35352653 -333.7038 0 783500 -333.7038 -333.7038 0.041605007 0.098119932 0.088108092 -0.061413004 -333.7038 0 783600 -333.7038 -333.7038 0.0026538719 0.011867088 -0.016973918 0.013068445 -333.7038 0 783700 -333.7038 -333.7038 2.5386659e-05 -6.1081516e-05 8.0045628e-05 5.7195866e-05 -333.7038 0 783713 -333.7038 -333.7038 -1.3986101e-05 -5.2511525e-05 -8.3687418e-05 9.4240639e-05 -333.7038 0 Loop time of 19.1552 on 1 procs for 658 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 = -333.701416203 -333.703796637 -333.703796637 Force two-norm initial, final = 0.826928 1.83495e-07 Force max component initial, final = 0.754216 1.12735e-07 Final line search alpha, max atom move = 1 1.12735e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.29 | 17.29 | 17.29 | 0.0 | 90.26 Neigh | 0.47894 | 0.47894 | 0.47894 | 0.0 | 2.50 Comm | 0.40213 | 0.40213 | 0.40213 | 0.0 | 2.10 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.021805 | 0.021805 | 0.021805 | 0.0 | 0.11 Other | | 0.9625 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46148 ave 46148 max 46148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46148 Ave neighs/atom = 397.828 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 : 783713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783713 -333.63595 -333.63595 97.744889 -176.14686 -21.956085 491.33761 -333.63595 0 783800 -333.63737 -333.63737 -12.85468 -18.714942 -19.674014 -0.17508505 -333.63737 0 783900 -333.63739 -333.63739 -2.4630779 -1.5351477 -4.6115149 -1.2425711 -333.63739 0 784000 -333.63739 -333.63739 0.90803698 3.0849612 0.27902594 -0.6398762 -333.63739 0 784100 -333.63739 -333.63739 -0.79909104 -1.2303633 -0.31327582 -0.85363404 -333.63739 0 784200 -333.63739 -333.63739 -0.043235825 0.0011397111 9.0181679e-05 -0.13093737 -333.63739 0 784220 -333.63739 -333.63739 0.0072048256 -0.048253572 0.027824521 0.042043528 -333.63739 0 Loop time of 15.9553 on 1 procs for 507 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.635951713 -333.637391425 -333.637391425 Force two-norm initial, final = 0.645204 8.90603e-05 Force max component initial, final = 0.587942 5.77578e-05 Final line search alpha, max atom move = 1 5.77578e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.055 | 14.055 | 14.055 | 0.0 | 88.09 Neigh | 0.78875 | 0.78875 | 0.78875 | 0.0 | 4.94 Comm | 0.26094 | 0.26094 | 0.26094 | 0.0 | 1.64 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.01 Other | | 0.8494 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 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 : 784220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784220 -333.59119 -333.59119 62.626593 -134.87374 -14.910503 337.66403 -333.59119 0 784300 -333.59185 -333.59185 4.9787282 5.4941041 6.2054114 3.2366691 -333.59185 0 784400 -333.59186 -333.59186 1.842337 2.4511284 -1.8506198 4.9265024 -333.59186 0 784500 -333.59186 -333.59186 -1.09063 0.36362081 -2.3787191 -1.2567918 -333.59186 0 784600 -333.59187 -333.59187 -2.1562085 -0.62271333 -4.1343925 -1.7115195 -333.59187 0 784700 -333.59187 -333.59187 -0.29923292 -0.54208629 -0.026784437 -0.32882802 -333.59187 0 784800 -333.59187 -333.59187 -0.20490143 -0.33751541 -0.082207639 -0.19498124 -333.59187 0 784900 -333.59187 -333.59187 -0.049081002 -0.063607848 -0.029613086 -0.054022073 -333.59187 0 785000 -333.59187 -333.59187 -0.003465204 -0.004660651 -0.0031764437 -0.0025585172 -333.59187 0 785100 -333.59187 -333.59187 -7.5203563e-07 1.1238693e-05 -1.1409674e-05 -2.0851256e-06 -333.59187 0 785200 -333.59187 -333.59187 -2.7992582e-09 -4.5938224e-09 -1.5529707e-09 -2.2509815e-09 -333.59187 0 785258 -333.59187 -333.59187 2.0232491e-10 3.0267391e-09 8.8311962e-10 -3.302884e-09 -333.59187 0 Loop time of 31.0323 on 1 procs for 1038 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 = -333.591189814 -333.591867051 -333.591867051 Force two-norm initial, final = 0.44907 5.7094e-12 Force max component initial, final = 0.404126 3.9528e-12 Final line search alpha, max atom move = 1 3.9528e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.83 | 28.83 | 28.83 | 0.0 | 92.90 Neigh | 0.32592 | 0.32592 | 0.32592 | 0.0 | 1.05 Comm | 0.51781 | 0.51781 | 0.51781 | 0.0 | 1.67 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.0023222 | 0.0023222 | 0.0023222 | 0.0 | 0.01 Other | | 1.356 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 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 : 785258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785258 -333.5676 -333.5676 33.751439 -74.480768 -5.3948801 181.12997 -333.5676 0 785300 -333.56779 -333.56779 -0.34327061 -4.3742452 -0.32025045 3.6646838 -333.56779 0 785400 -333.5678 -333.5678 -0.18575561 -0.59115591 -0.81513378 0.84902285 -333.5678 0 785500 -333.5678 -333.5678 -0.26941422 0.58920771 -0.90323946 -0.4942109 -333.5678 0 785600 -333.5678 -333.5678 -0.21737396 -0.10059952 -0.26189047 -0.28963187 -333.5678 0 785700 -333.5678 -333.5678 0.0013313883 0.002567831 0.0054188131 -0.0039924791 -333.5678 0 785800 -333.5678 -333.5678 3.0441141e-06 8.8929462e-06 7.7990695e-06 -7.5596735e-06 -333.5678 0 785900 -333.5678 -333.5678 -2.3684327e-08 -1.7155521e-08 -2.5157951e-08 -2.873951e-08 -333.5678 0 785901 -333.5678 -333.5678 6.3737626e-09 8.9134335e-08 5.3500242e-08 -1.2351329e-07 -333.5678 0 Loop time of 18.943 on 1 procs for 643 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 = -333.567598074 -333.567798315 -333.567798315 Force two-norm initial, final = 0.241826 1.93662e-10 Force max component initial, final = 0.216807 1.47838e-10 Final line search alpha, max atom move = 1 1.47838e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.646 | 17.646 | 17.646 | 0.0 | 93.15 Neigh | 0.06148 | 0.06148 | 0.06148 | 0.0 | 0.32 Comm | 0.29271 | 0.29271 | 0.29271 | 0.0 | 1.55 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0014756 | 0.0014756 | 0.0014756 | 0.0 | 0.01 Other | | 0.9414 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46128 ave 46128 max 46128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46128 Ave neighs/atom = 397.655 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 : 785901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785901 -333.56544 -333.56544 1.3509395 -11.78077 1.6016493 14.231939 -333.56544 0 786000 -333.56545 -333.56545 0.37496473 -0.2468462 0.41602506 0.95571532 -333.56545 0 786100 -333.56545 -333.56545 -0.28574434 -0.03977856 -0.31661367 -0.50084078 -333.56545 0 786200 -333.56545 -333.56545 -0.0012409995 -0.0057527187 -0.0011286883 0.0031584083 -333.56545 0 786235 -333.56545 -333.56545 0.0079736288 0.037213682 -0.018897039 0.0056042433 -333.56545 0 Loop time of 9.90682 on 1 procs for 334 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 = -333.565437922 -333.565454478 -333.565454478 Force two-norm initial, final = 0.0274128 5.05433e-05 Force max component initial, final = 0.0170363 4.4547e-05 Final line search alpha, max atom move = 1 4.4547e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2077 | 9.2077 | 9.2077 | 0.0 | 92.94 Neigh | 0.13132 | 0.13132 | 0.13132 | 0.0 | 1.33 Comm | 0.18799 | 0.18799 | 0.18799 | 0.0 | 1.90 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.01 Other | | 0.3789 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46128 ave 46128 max 46128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46128 Ave neighs/atom = 397.655 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 : 786235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786235 -333.58472 -333.58472 -25.565811 55.726524 6.960051 -139.38401 -333.58472 0 786300 -333.58484 -333.58484 5.4861609 7.6292645 10.241869 -1.4126504 -333.58484 0 786400 -333.58485 -333.58485 0.022098816 2.037359 -0.66007947 -1.3109831 -333.58485 0 786500 -333.58485 -333.58485 -0.15010169 0.50320179 0.13946262 -1.0929695 -333.58485 0 786600 -333.58485 -333.58485 -0.2904389 -0.099170344 -0.4949778 -0.27716855 -333.58485 0 786700 -333.58485 -333.58485 0.0050087872 0.0075195061 0.0020395852 0.0054672701 -333.58485 0 786800 -333.58485 -333.58485 -2.222266e-05 0.00024819496 -0.0004581594 0.00014329646 -333.58485 0 786900 -333.58485 -333.58485 -9.9093621e-08 6.0861813e-07 -6.3132589e-07 -2.745731e-07 -333.58485 0 787000 -333.58485 -333.58485 -5.5582554e-08 -8.7176966e-08 -3.1767021e-08 -4.7803674e-08 -333.58485 0 787069 -333.58485 -333.58485 -6.3017471e-09 -1.3080752e-08 -5.462331e-09 -3.6215789e-10 -333.58485 0 Loop time of 24.7596 on 1 procs for 834 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 = -333.584717618 -333.58484642 -333.58484642 Force two-norm initial, final = 0.186022 1.95768e-11 Force max component initial, final = 0.166849 1.5657e-11 Final line search alpha, max atom move = 1 1.5657e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.916 | 22.916 | 22.916 | 0.0 | 92.55 Neigh | 0.37701 | 0.37701 | 0.37701 | 0.0 | 1.52 Comm | 0.31397 | 0.31397 | 0.31397 | 0.0 | 1.27 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.022134 | 0.022134 | 0.022134 | 0.0 | 0.09 Other | | 1.13 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 787069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787069 -333.62517 -333.62517 -61.946923 101.22389 15.416864 -302.48152 -333.62517 0 787100 -333.62565 -333.62565 -8.0081185 -27.581498 2.7677093 0.78943341 -333.62565 0 787200 -333.62571 -333.62571 1.7073264 2.8276009 9.8054631 -7.5110849 -333.62571 0 787300 -333.62571 -333.62571 -0.28523671 -1.5438182 0.36110292 0.32700518 -333.62571 0 787400 -333.62571 -333.62571 0.014274882 0.15515426 -0.10150569 -0.010823916 -333.62571 0 787500 -333.62571 -333.62571 0.0024765589 -0.0025622466 0.0022110591 0.0077808641 -333.62571 0 787600 -333.62571 -333.62571 3.7166396e-05 4.5301351e-06 6.1521045e-05 4.5448008e-05 -333.62571 0 787700 -333.62571 -333.62571 2.8952661e-07 3.9274387e-07 2.4942749e-07 2.2640848e-07 -333.62571 0 787800 -333.62571 -333.62571 -9.2081026e-09 3.4218655e-08 -3.4934362e-08 -2.69086e-08 -333.62571 0 787840 -333.62571 -333.62571 -3.9315528e-12 1.5936049e-09 -3.4570654e-09 1.8516659e-09 -333.62571 0 Loop time of 22.1337 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 = -333.625168603 -333.625714222 -333.625714222 Force two-norm initial, final = 0.394182 5.64684e-12 Force max component initial, final = 0.362068 4.13772e-12 Final line search alpha, max atom move = 1 4.13772e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.087 | 20.087 | 20.087 | 0.0 | 90.75 Neigh | 0.6113 | 0.6113 | 0.6113 | 0.0 | 2.76 Comm | 0.44446 | 0.44446 | 0.44446 | 0.0 | 2.01 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0016866 | 0.0016866 | 0.0016866 | 0.0 | 0.01 Other | | 0.9891 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46089 ave 46089 max 46089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46089 Ave neighs/atom = 397.319 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 : 787840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787840 -333.6865 -333.6865 -80.541277 163.56483 30.854505 -436.04316 -333.6865 0 787900 -333.68763 -333.68763 2.1725003 14.674445 -25.846935 17.68999 -333.68763 0 788000 -333.68769 -333.68769 -0.22456637 -1.7137004 -6.2458774 7.2858786 -333.68769 0 788100 -333.68769 -333.68769 0.24646002 0.13526041 -0.47676223 1.0808819 -333.68769 0 788200 -333.68769 -333.68769 -0.23253669 -0.2686147 -0.18999456 -0.23900082 -333.68769 0 788300 -333.68769 -333.68769 0.17151853 0.23109722 0.10989851 0.17355987 -333.68769 0 788400 -333.68769 -333.68769 0.0010439526 -0.0016971703 0.010457361 -0.0056283325 -333.68769 0 788500 -333.68769 -333.68769 0.0027027853 0.0021540604 0.0051746048 0.00077969071 -333.68769 0 788600 -333.68769 -333.68769 0.00054044368 0.00053914849 0.00055282445 0.00052935811 -333.68769 0 788700 -333.68769 -333.68769 -1.8999998e-09 7.9605302e-09 6.8361725e-09 -2.0496702e-08 -333.68769 0 788743 -333.68769 -333.68769 3.8197233e-09 1.2238546e-08 3.6601953e-09 -4.4395712e-09 -333.68769 0 Loop time of 26.2056 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 = -333.686500494 -333.687690679 -333.687690679 Force two-norm initial, final = 0.576571 3.69311e-11 Force max component initial, final = 0.521881 1.4644e-11 Final line search alpha, max atom move = 1 1.4644e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.801 | 22.801 | 22.801 | 0.0 | 87.01 Neigh | 1.1823 | 1.1823 | 1.1823 | 0.0 | 4.51 Comm | 0.59303 | 0.59303 | 0.59303 | 0.0 | 2.26 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.0019469 | 0.0019469 | 0.0019469 | 0.0 | 0.01 Other | | 1.627 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 788743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788743 -333.76777 -333.76777 -107.62016 200.41764 46.755036 -570.03317 -333.76777 0 788800 -333.76971 -333.76971 19.108032 -6.8190535 41.916423 22.226725 -333.76971 0 788900 -333.76983 -333.76983 -2.0287682 -3.9471062 -8.8529968 6.7137983 -333.76983 0 789000 -333.76983 -333.76983 0.14768944 -0.75010107 0.054683018 1.1384864 -333.76983 0 789100 -333.76983 -333.76983 0.014359335 0.0074825103 0.019260897 0.016334597 -333.76983 0 789200 -333.76983 -333.76983 9.5490089e-05 7.555332e-05 0.00017631997 3.4596975e-05 -333.76983 0 789300 -333.76983 -333.76983 1.4133129e-05 1.2851261e-05 1.3395253e-05 1.6152874e-05 -333.76983 0 789329 -333.76983 -333.76983 1.582734e-09 5.6082521e-09 -3.6723814e-08 3.5863764e-08 -333.76983 0 Loop time of 17.2497 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 = -333.767767824 -333.769829771 -333.769829771 Force two-norm initial, final = 0.748971 1.18601e-10 Force max component initial, final = 0.682144 4.39395e-11 Final line search alpha, max atom move = 1 4.39395e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.488 | 15.488 | 15.488 | 0.0 | 89.79 Neigh | 0.65183 | 0.65183 | 0.65183 | 0.0 | 3.78 Comm | 0.32957 | 0.32957 | 0.32957 | 0.0 | 1.91 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0013273 | 0.0013273 | 0.0013273 | 0.0 | 0.01 Other | | 0.7784 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46077 ave 46077 max 46077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46077 Ave neighs/atom = 397.216 Neighbor list builds = 88 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789329 -333.86753 -333.86753 -120.05056 257.32617 57.224819 -674.70266 -333.86753 0 789400 -333.87041 -333.87041 1.8269185 -11.245777 -41.386532 58.113065 -333.87041 0 789500 -333.87057 -333.87057 2.8846309 -6.3707033 11.462517 3.5620791 -333.87057 0 789600 -333.87057 -333.87057 -0.6752563 -0.14342165 0.82415547 -2.7065027 -333.87057 0 789700 -333.87057 -333.87057 -0.011854071 -0.016109781 -0.009926582 -0.009525849 -333.87057 0 789800 -333.87057 -333.87057 -0.0070286132 -0.0077123151 -0.015990376 0.0026168516 -333.87057 0 789900 -333.87057 -333.87057 -0.043382147 -0.032956267 -0.05064783 -0.046542345 -333.87057 0 790000 -333.87057 -333.87057 -0.00031010438 -0.0010458203 0.00073136193 -0.00061585472 -333.87057 0 790076 -333.87057 -333.87057 7.286794e-05 7.7604174e-05 6.8265945e-05 7.2733701e-05 -333.87057 0 Loop time of 21.9787 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.867530584 -333.870570818 -333.870570818 Force two-norm initial, final = 0.895793 2.26646e-07 Force max component initial, final = 0.807237 9.28099e-08 Final line search alpha, max atom move = 1 9.28099e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.585 | 19.585 | 19.585 | 0.0 | 89.11 Neigh | 0.99382 | 0.99382 | 0.99382 | 0.0 | 4.52 Comm | 0.37465 | 0.37465 | 0.37465 | 0.0 | 1.70 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0015948 | 0.0015948 | 0.0015948 | 0.0 | 0.01 Other | | 1.024 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46052 ave 46052 max 46052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46052 Ave neighs/atom = 397 Neighbor list builds = 116 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 : 790076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790076 -333.98384 -333.98384 -150.19284 275.27852 66.147045 -792.0041 -333.98384 0 790100 -333.98734 -333.98734 1.0299124 -77.220995 95.722439 -15.411707 -333.98734 0 790200 -333.98797 -333.98797 -2.962066 -1.4155062 12.512669 -19.98336 -333.98797 0 790300 -333.98799 -333.98799 0.20830429 2.0180642 0.15343717 -1.5465885 -333.98799 0 790400 -333.98799 -333.98799 0.29446926 -0.42780724 0.013922262 1.2972928 -333.98799 0 790500 -333.98799 -333.98799 -0.050950905 -0.020284686 -0.036957438 -0.095610591 -333.98799 0 790600 -333.98799 -333.98799 0.0039761701 0.0058563867 0.011338239 -0.0052661151 -333.98799 0 790700 -333.98799 -333.98799 -0.00010242135 -0.00018266087 -0.00026060706 0.00013600388 -333.98799 0 790800 -333.98799 -333.98799 8.5793587e-08 8.9912115e-05 -4.1472552e-05 -4.8182183e-05 -333.98799 0 790900 -333.98799 -333.98799 -1.4596292e-08 1.9591136e-09 -2.212879e-08 -2.3619201e-08 -333.98799 0 790995 -333.98799 -333.98799 -1.07561e-09 -1.1879972e-09 -5.45347e-09 3.4146371e-09 -333.98799 0 Loop time of 27.5276 on 1 procs for 919 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 = -333.983839122 -333.987987782 -333.987987782 Force two-norm initial, final = 1.03953 1.10643e-11 Force max component initial, final = 0.947359 6.52181e-12 Final line search alpha, max atom move = 1 6.52181e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.557 | 24.557 | 24.557 | 0.0 | 89.21 Neigh | 1.0792 | 1.0792 | 1.0792 | 0.0 | 3.92 Comm | 0.63199 | 0.63199 | 0.63199 | 0.0 | 2.30 Output | 0.02079 | 0.02079 | 0.02079 | 0.0 | 0.08 Modify | 0.0020912 | 0.0020912 | 0.0020912 | 0.0 | 0.01 Other | | 1.236 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46084 ave 46084 max 46084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46084 Ave neighs/atom = 397.276 Neighbor list builds = 130 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 : 790995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790995 -334.11377 -334.11377 -161.89667 288.76564 88.181166 -862.63681 -334.11377 0 791000 -334.11711 -334.11711 -43.988179 89.575596 -95.530006 -126.01013 -334.11711 0 791100 -334.11889 -334.11889 -6.3991024 -7.7618235 -1.9145574 -9.5209262 -334.11889 0 791200 -334.11898 -334.11898 -3.4521692 -0.48885309 -2.6971361 -7.1705184 -334.11898 0 791300 -334.11899 -334.11899 -2.2683675 -2.6398781 -0.68556301 -3.4796615 -334.11899 0 791400 -334.11899 -334.11899 -0.30195461 -0.31327349 -0.78553247 0.19294214 -334.11899 0 791500 -334.11899 -334.11899 -0.22490748 -0.45933274 0.44655173 -0.66194144 -334.11899 0 791600 -334.11899 -334.11899 -0.0022912628 0.016235608 -0.007259184 -0.015850212 -334.11899 0 791700 -334.11899 -334.11899 -3.2419154e-06 6.1708529e-05 -1.9808993e-05 -5.1625281e-05 -334.11899 0 791753 -334.11899 -334.11899 3.7810536e-05 2.5637132e-05 4.7104593e-05 4.0689885e-05 -334.11899 0 Loop time of 24.1038 on 1 procs for 758 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 = -334.113769784 -334.118989106 -334.118989106 Force two-norm initial, final = 1.13053 1.48903e-07 Force max component initial, final = 1.03156 5.63134e-08 Final line search alpha, max atom move = 1 5.63134e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.018 | 21.018 | 21.018 | 0.0 | 87.20 Neigh | 1.4988 | 1.4988 | 1.4988 | 0.0 | 6.22 Comm | 0.39969 | 0.39969 | 0.39969 | 0.0 | 1.66 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.022089 | 0.022089 | 0.022089 | 0.0 | 0.09 Other | | 1.164 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46080 ave 46080 max 46080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46080 Ave neighs/atom = 397.241 Neighbor list builds = 178 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791753 -334.25404 -334.25404 -167.77588 286.05895 110.4094 -899.79599 -334.25404 0 791800 -334.25934 -334.25934 54.287579 59.417372 57.662675 45.78269 -334.25934 0 791900 -334.25986 -334.25986 3.6566599 -6.358935 13.134352 4.1945625 -334.25986 0 792000 -334.25988 -334.25988 0.59096244 1.4124006 0.54282994 -0.18234326 -334.25988 0 792100 -334.25988 -334.25988 -0.20502907 -1.2001891 -0.11668194 0.70178379 -334.25988 0 792200 -334.25988 -334.25988 0.039673767 0.31704038 -0.070790491 -0.12722859 -334.25988 0 792300 -334.25988 -334.25988 0.22136073 0.27903443 0.31845403 0.066593719 -334.25988 0 792359 -334.25988 -334.25988 0.021443825 -0.02068436 0.036733059 0.048282776 -334.25988 0 Loop time of 19.1584 on 1 procs for 606 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 = -334.254044345 -334.259883604 -334.259883604 Force two-norm initial, final = 1.17733 8.04298e-05 Force max component initial, final = 1.07565 5.77319e-05 Final line search alpha, max atom move = 1 5.77319e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.529 | 16.529 | 16.529 | 0.0 | 86.28 Neigh | 1.2201 | 1.2201 | 1.2201 | 0.0 | 6.37 Comm | 0.33475 | 0.33475 | 0.33475 | 0.0 | 1.75 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0013878 | 0.0013878 | 0.0013878 | 0.0 | 0.01 Other | | 1.073 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46156 ave 46156 max 46156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46156 Ave neighs/atom = 397.897 Neighbor list builds = 123 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 : 792359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792359 -334.39917 -334.39917 -190.75751 233.98484 134.15938 -940.41675 -334.39917 0 792400 -334.40504 -334.40504 8.7769295 -19.210076 13.115853 32.425012 -334.40504 0 792500 -334.40545 -334.40545 -15.194004 -1.6378276 -8.3925031 -35.551681 -334.40545 0 792600 -334.40546 -334.40546 -1.0148239 0.84260201 -2.7669324 -1.1201413 -334.40546 0 792700 -334.40546 -334.40546 1.2026971 2.9739468 0.46671846 0.167426 -334.40546 0 792800 -334.40546 -334.40546 0.076837359 -0.011551528 0.013230956 0.22883265 -334.40546 0 792900 -334.40546 -334.40546 0.021718659 0.028538168 0.037330203 -0.00071239269 -334.40546 0 793000 -334.40546 -334.40546 -0.014311846 -0.088826952 -0.0010066316 0.046898047 -334.40546 0 793051 -334.40546 -334.40546 0.033434313 0.045708395 0.022534936 0.032059607 -334.40546 0 Loop time of 21.4345 on 1 procs for 692 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 = -334.399168278 -334.405462491 -334.405462491 Force two-norm initial, final = 1.21118 8.5161e-05 Force max component initial, final = 1.12386 5.45943e-05 Final line search alpha, max atom move = 1 5.45943e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.839 | 18.839 | 18.839 | 0.0 | 87.89 Neigh | 1.1199 | 1.1199 | 1.1199 | 0.0 | 5.22 Comm | 0.45876 | 0.45876 | 0.45876 | 0.0 | 2.14 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.0015483 | 0.0015483 | 0.0015483 | 0.0 | 0.01 Other | | 1.015 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46213 ave 46213 max 46213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46213 Ave neighs/atom = 398.388 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 : 793051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793051 -334.54314 -334.54314 -175.1592 207.35876 171.12561 -903.96197 -334.54314 0 793100 -334.5489 -334.5489 1.7080587 -22.574989 23.48422 4.2149446 -334.5489 0 793200 -334.54922 -334.54922 0.87059919 0.76970256 0.7014846 1.1406104 -334.54922 0 793300 -334.54922 -334.54922 -0.29179161 1.7179407 2.9577567 -5.5510723 -334.54922 0 793400 -334.54922 -334.54922 0.53306309 1.5843095 -1.6785815 1.6934613 -334.54922 0 793500 -334.54922 -334.54922 0.086526045 -0.047858916 0.11880886 0.18862819 -334.54922 0 793600 -334.54922 -334.54922 -0.057660736 -0.04904743 -0.081435744 -0.042499033 -334.54922 0 793700 -334.54922 -334.54922 0.0020987016 -0.0034197869 0.0037049262 0.0060109656 -334.54922 0 793754 -334.54922 -334.54922 -0.0011592706 0.0024193597 -0.0024682783 -0.0034288931 -334.54922 0 Loop time of 21.7207 on 1 procs for 703 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 = -334.543140529 -334.54922373 -334.54922373 Force two-norm initial, final = 1.16857 8.63071e-06 Force max component initial, final = 1.07995 4.09754e-06 Final line search alpha, max atom move = 1 4.09754e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.193 | 19.193 | 19.193 | 0.0 | 88.36 Neigh | 1.0008 | 1.0008 | 1.0008 | 0.0 | 4.61 Comm | 0.59825 | 0.59825 | 0.59825 | 0.0 | 2.75 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.00 Modify | 0.0016012 | 0.0016012 | 0.0016012 | 0.0 | 0.01 Other | | 0.9264 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46221 ave 46221 max 46221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46221 Ave neighs/atom = 398.457 Neighbor list builds = 93 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 : 793754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793754 -334.67873 -334.67873 -166.99855 126.69501 208.05217 -835.74285 -334.67873 0 793800 -334.68384 -334.68384 -7.9929157 -19.843949 -3.1677242 -0.96707429 -334.68384 0 793900 -334.68409 -334.68409 -9.6876251 -19.024334 -10.677502 0.63896116 -334.68409 0 794000 -334.68409 -334.68409 0.04706987 -0.3068621 0.8675291 -0.41945738 -334.68409 0 794100 -334.68409 -334.68409 0.037832335 1.2174425 -1.9781046 0.87415918 -334.68409 0 794200 -334.6841 -334.6841 0.00031760318 0.0082516407 0.00035782895 -0.0076566601 -334.6841 0 794300 -334.6841 -334.6841 5.2332935e-05 0.00013802152 7.7588986e-05 -5.8611699e-05 -334.6841 0 794400 -334.6841 -334.6841 9.6938302e-06 -1.1105206e-06 3.0245032e-05 -5.3021219e-08 -334.6841 0 794500 -334.6841 -334.6841 -2.5684918e-08 2.8452958e-07 -5.8488169e-07 2.2329736e-07 -334.6841 0 794563 -334.6841 -334.6841 -8.548666e-10 -2.0309668e-09 -1.2671115e-09 7.3347848e-10 -334.6841 0 Loop time of 25.1563 on 1 procs for 809 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 = -334.678733809 -334.684095063 -334.684095063 Force two-norm initial, final = 1.07933 1.46485e-11 Force max component initial, final = 0.998166 3.53263e-12 Final line search alpha, max atom move = 1 3.53263e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.161 | 22.161 | 22.161 | 0.0 | 88.09 Neigh | 1.2506 | 1.2506 | 1.2506 | 0.0 | 4.97 Comm | 0.59705 | 0.59705 | 0.59705 | 0.0 | 2.37 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0018365 | 0.0018365 | 0.0018365 | 0.0 | 0.01 Other | | 1.145 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46018 ave 46018 max 46018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46018 Ave neighs/atom = 396.707 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794563 -334.79844 -334.79844 -151.95317 29.065849 241.54271 -726.46807 -334.79844 0 794600 -334.8021 -334.8021 23.233433 9.1405262 -32.092212 92.651986 -334.8021 0 794700 -334.80258 -334.80258 -12.136653 -17.266942 -2.828728 -16.314289 -334.80258 0 794800 -334.80261 -334.80261 0.64281766 1.7587824 1.0101806 -0.84051 -334.80261 0 794900 -334.80261 -334.80261 0.36582476 0.95892221 -0.33077594 0.46932802 -334.80261 0 795000 -334.80261 -334.80261 -0.56102555 -0.50036629 -0.034137158 -1.1485732 -334.80261 0 795100 -334.80261 -334.80261 0.040461963 0.067844426 0.10335119 -0.049809731 -334.80261 0 795157 -334.80261 -334.80261 -0.012328513 -0.013576277 -0.012356022 -0.011053241 -334.80261 0 Loop time of 18.7573 on 1 procs for 594 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 = -334.798440466 -334.802612898 -334.802612898 Force two-norm initial, final = 0.949558 2.93881e-05 Force max component initial, final = 0.867429 1.62056e-05 Final line search alpha, max atom move = 1 1.62056e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.568 | 16.568 | 16.568 | 0.0 | 88.33 Neigh | 1.1964 | 1.1964 | 1.1964 | 0.0 | 6.38 Comm | 0.24115 | 0.24115 | 0.24115 | 0.0 | 1.29 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.01 Other | | 0.7497 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46026 ave 46026 max 46026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46026 Ave neighs/atom = 396.776 Neighbor list builds = 128 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 : 795157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795157 -334.89531 -334.89531 -115.39185 -64.18174 295.45343 -577.44723 -334.89531 0 795200 -334.89778 -334.89778 -0.059805093 32.55355 -13.198857 -19.534109 -334.89778 0 795300 -334.89803 -334.89803 -13.946895 -24.01897 -10.103424 -7.7182922 -334.89803 0 795400 -334.89805 -334.89805 -0.81933825 -1.0522176 -0.75043455 -0.65536257 -334.89805 0 795500 -334.89805 -334.89805 -0.1254423 0.17008624 -0.99499193 0.44857878 -334.89805 0 795600 -334.89805 -334.89805 0.029582911 -0.066201059 0.062840567 0.092109225 -334.89805 0 795700 -334.89805 -334.89805 -5.7469843e-06 0.00026377023 4.4387453e-06 -0.00028544993 -334.89805 0 795800 -334.89805 -334.89805 -1.3611698e-05 -1.6011527e-05 -2.3124479e-05 -1.699089e-06 -334.89805 0 795829 -334.89805 -334.89805 -7.1078941e-05 -1.8571204e-05 -0.00018778373 -6.8818903e-06 -334.89805 0 Loop time of 21.436 on 1 procs for 672 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.895314168 -334.898051772 -334.898051772 Force two-norm initial, final = 0.804706 2.26849e-07 Force max component initial, final = 0.689338 2.24079e-07 Final line search alpha, max atom move = 1 2.24079e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.361 | 18.361 | 18.361 | 0.0 | 85.65 Neigh | 1.7112 | 1.7112 | 1.7112 | 0.0 | 7.98 Comm | 0.46188 | 0.46188 | 0.46188 | 0.0 | 2.15 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.0014982 | 0.0014982 | 0.0014982 | 0.0 | 0.01 Other | | 0.9003 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46002 ave 46002 max 46002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46002 Ave neighs/atom = 396.569 Neighbor list builds = 164 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795829 -334.96435 -334.96435 -75.127361 -155.09772 332.95142 -403.23578 -334.96435 0 795900 -334.96577 -334.96577 -8.8985859 -15.373585 -4.3051645 -7.0170078 -334.96577 0 796000 -334.96578 -334.96578 -0.19791641 -0.51311529 0.28045565 -0.3610896 -334.96578 0 796100 -334.96579 -334.96579 0.5075533 0.48786494 0.56206576 0.47272921 -334.96579 0 796200 -334.96579 -334.96579 0.37726808 0.61038729 0.21534374 0.30607322 -334.96579 0 796300 -334.96579 -334.96579 0.12697711 0.19637209 0.011333226 0.17322602 -334.96579 0 796400 -334.96579 -334.96579 -0.001820759 -0.00027789301 -0.009431845 0.004247461 -334.96579 0 796500 -334.96579 -334.96579 -0.0004841338 -0.0020691852 -0.00030241389 0.00091919769 -334.96579 0 796534 -334.96579 -334.96579 -3.9153954e-05 -4.4325711e-05 -3.9963745e-05 -3.3172407e-05 -334.96579 0 Loop time of 20.7654 on 1 procs for 705 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 = -334.964351935 -334.965785611 -334.965785611 Force two-norm initial, final = 0.667271 4.88942e-07 Force max component initial, final = 0.481291 9.87482e-08 Final line search alpha, max atom move = 1 9.87482e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.764 | 18.764 | 18.764 | 0.0 | 90.36 Neigh | 0.61561 | 0.61561 | 0.61561 | 0.0 | 2.96 Comm | 0.35099 | 0.35099 | 0.35099 | 0.0 | 1.69 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.022585 | 0.022585 | 0.022585 | 0.0 | 0.11 Other | | 1.012 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46040 ave 46040 max 46040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46040 Ave neighs/atom = 396.897 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 : 796534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796534 -335.00377 -335.00377 -43.458046 -259.83531 358.43722 -228.97605 -335.00377 0 796600 -335.00432 -335.00432 1.4362985 4.0197819 -2.2984881 2.5876016 -335.00432 0 796700 -335.00433 -335.00433 -0.18886286 -0.12572491 0.28604845 -0.72691212 -335.00433 0 796800 -335.00433 -335.00433 -0.17650001 -0.018532805 -0.25771203 -0.25325518 -335.00433 0 796900 -335.00433 -335.00433 0.035299905 0.16953356 0.014849579 -0.078483424 -335.00433 0 797000 -335.00433 -335.00433 -0.0015404141 -0.0055327158 -0.0038314359 0.0047429093 -335.00433 0 797100 -335.00433 -335.00433 7.8101224e-05 0.00024563969 0.00018462913 -0.00019596515 -335.00433 0 797117 -335.00433 -335.00433 3.7587121e-05 -8.4660091e-06 6.5438592e-05 5.5788779e-05 -335.00433 0 Loop time of 16.5779 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 = -335.003765275 -335.0043323 -335.0043323 Force two-norm initial, final = 0.600822 1.11275e-07 Force max component initial, final = 0.427776 7.80655e-08 Final line search alpha, max atom move = 1 7.80655e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.298 | 15.298 | 15.298 | 0.0 | 92.28 Neigh | 0.29025 | 0.29025 | 0.29025 | 0.0 | 1.75 Comm | 0.26158 | 0.26158 | 0.26158 | 0.0 | 1.58 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.01 Other | | 0.7262 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46058 ave 46058 max 46058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46058 Ave neighs/atom = 397.052 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 : 797117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797117 -335.01515 -335.01515 -9.9439937 -338.48869 371.6921 -63.035393 -335.01515 0 797200 -335.01534 -335.01534 0.35616366 0.35609866 2.7482685 -2.0358762 -335.01534 0 797300 -335.01535 -335.01535 0.28318904 0.082419029 -1.0150184 1.7821664 -335.01535 0 797400 -335.01535 -335.01535 0.33227724 1.1810275 -0.98350633 0.79931051 -335.01535 0 797500 -335.01535 -335.01535 0.0017274156 0.0089432076 0.0033297565 -0.0070907175 -335.01535 0 797600 -335.01535 -335.01535 6.2802812e-05 -0.00027725297 0.00037651611 8.9145297e-05 -335.01535 0 797645 -335.01535 -335.01535 -6.7058915e-05 0.00012374261 -0.00031636753 -8.5518276e-06 -335.01535 0 Loop time of 14.9711 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 = -335.015146247 -335.015346819 -335.015346819 Force two-norm initial, final = 0.605286 4.35073e-07 Force max component initial, final = 0.443569 3.774e-07 Final line search alpha, max atom move = 1 3.774e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.679 | 13.679 | 13.679 | 0.0 | 91.37 Neigh | 0.27842 | 0.27842 | 0.27842 | 0.0 | 1.86 Comm | 0.29775 | 0.29775 | 0.29775 | 0.0 | 1.99 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.01 Other | | 0.7141 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45894 ave 45894 max 45894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45894 Ave neighs/atom = 395.638 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797645 -335.00295 -335.00295 12.110985 -400.90559 365.30362 71.934922 -335.00295 0 797700 -335.00318 -335.00318 4.0290167 1.3787145 6.3711807 4.337155 -335.00318 0 797800 -335.00318 -335.00318 -0.12403007 -0.097384833 0.46522843 -0.73993382 -335.00318 0 797900 -335.00318 -335.00318 0.03055732 0.0098884958 0.18234896 -0.10056549 -335.00318 0 798000 -335.00318 -335.00318 0.13542414 0.13493767 0.14084427 0.13049047 -335.00318 0 798100 -335.00318 -335.00318 4.4163542e-05 -0.00044957095 0.00038400222 0.00019805936 -335.00318 0 798200 -335.00318 -335.00318 2.0476505e-08 -4.1747356e-07 -1.7639527e-07 6.5529835e-07 -335.00318 0 798300 -335.00318 -335.00318 -1.4713249e-08 -1.8958591e-08 -1.4209124e-08 -1.0972032e-08 -335.00318 0 798319 -335.00318 -335.00318 7.2071098e-09 8.1455676e-09 3.5593335e-09 9.9164284e-09 -335.00318 0 Loop time of 19.0099 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 = -335.002953666 -335.003180603 -335.003180603 Force two-norm initial, final = 0.653572 2.82251e-11 Force max component initial, final = 0.478425 1.18335e-11 Final line search alpha, max atom move = 1 1.18335e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.644 | 17.644 | 17.644 | 0.0 | 92.81 Neigh | 0.17115 | 0.17115 | 0.17115 | 0.0 | 0.90 Comm | 0.41047 | 0.41047 | 0.41047 | 0.0 | 2.16 Output | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.11 Modify | 0.0014813 | 0.0014813 | 0.0014813 | 0.0 | 0.01 Other | | 0.7622 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45878 ave 45878 max 45878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45878 Ave neighs/atom = 395.5 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 : 798319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798319 -334.97385 -334.97385 29.863664 -425.65257 343.65977 171.5838 -334.97385 0 798400 -334.97426 -334.97426 -3.466803 -1.7051661 -5.850411 -2.844832 -334.97426 0 798500 -334.97426 -334.97426 -0.55350399 -0.57481936 -0.48921238 -0.59648022 -334.97426 0 798600 -334.97426 -334.97426 -0.0025807003 0.025624811 -0.020673073 -0.012693839 -334.97426 0 798606 -334.97426 -334.97426 -0.016020182 -0.050419622 -0.010378263 0.012737339 -334.97426 0 Loop time of 8.20845 on 1 procs for 287 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.973845933 -334.974264474 -334.974264474 Force two-norm initial, final = 0.687145 7.32135e-05 Force max component initial, final = 0.507965 6.01972e-05 Final line search alpha, max atom move = 1 6.01972e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2644 | 7.2644 | 7.2644 | 0.0 | 88.50 Neigh | 0.23073 | 0.23073 | 0.23073 | 0.0 | 2.81 Comm | 0.28665 | 0.28665 | 0.28665 | 0.0 | 3.49 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.01 Other | | 0.4259 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45640 ave 45640 max 45640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45640 Ave neighs/atom = 393.448 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 : 798606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798606 -334.93509 -334.93509 42.288453 -400.19208 311.44464 215.6128 -334.93509 0 798700 -334.93565 -334.93565 0.35481873 -10.354076 2.1138921 9.30464 -334.93565 0 798800 -334.93565 -334.93565 0.034298746 0.35969217 0.053441704 -0.31023763 -334.93565 0 798900 -334.93565 -334.93565 0.27420419 0.20200817 0.31737947 0.30322493 -334.93565 0 799000 -334.93565 -334.93565 -0.1036076 -0.14817905 -0.17493188 0.012288116 -334.93565 0 799027 -334.93565 -334.93565 0.0038407324 -0.010627464 0.01584313 0.0063065313 -334.93565 0 Loop time of 12.4645 on 1 procs for 421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.935090502 -334.935654683 -334.935654683 Force two-norm initial, final = 0.66299 2.55112e-05 Force max component initial, final = 0.477602 1.89034e-05 Final line search alpha, max atom move = 1 1.89034e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.111 | 11.111 | 11.111 | 0.0 | 89.14 Neigh | 0.68974 | 0.68974 | 0.68974 | 0.0 | 5.53 Comm | 0.31026 | 0.31026 | 0.31026 | 0.0 | 2.49 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.01 Other | | 0.3527 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45641 ave 45641 max 45641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45641 Ave neighs/atom = 393.457 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 : 799027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799027 -334.8936 -334.8936 52.849086 -355.49111 274.83631 239.20206 -334.8936 0 799100 -334.89418 -334.89418 0.66050906 -0.45543311 0.94640841 1.4905519 -334.89418 0 799200 -334.8942 -334.8942 -1.0710367 -0.57339989 -1.1732769 -1.4664334 -334.8942 0 799300 -334.8942 -334.8942 -0.434456 0.041963295 -1.3155368 -0.029794474 -334.8942 0 799400 -334.8942 -334.8942 -0.088778425 -0.068091969 -0.13135597 -0.066887337 -334.8942 0 799434 -334.8942 -334.8942 -0.013007484 -0.032690467 -0.023169895 0.01683791 -334.8942 0 Loop time of 11.8482 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 = -334.893598984 -334.894196132 -334.894196132 Force two-norm initial, final = 0.614322 5.25087e-05 Force max component initial, final = 0.424282 3.90319e-05 Final line search alpha, max atom move = 1 3.90319e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.453 | 10.453 | 10.453 | 0.0 | 88.23 Neigh | 0.40351 | 0.40351 | 0.40351 | 0.0 | 3.41 Comm | 0.25361 | 0.25361 | 0.25361 | 0.0 | 2.14 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.017278 | 0.017278 | 0.017278 | 0.0 | 0.15 Other | | 0.7202 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45651 ave 45651 max 45651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45651 Ave neighs/atom = 393.543 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 : 799434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799434 -334.85492 -334.85492 49.819327 -312.266 222.51887 239.20511 -334.85492 0 799500 -334.85542 -334.85542 12.95862 23.887868 26.525599 -11.537608 -334.85542 0 799600 -334.85543 -334.85543 0.099817364 0.36112991 0.70659427 -0.76827209 -334.85543 0 799700 -334.85543 -334.85543 0.045901919 0.15933958 0.14806925 -0.16970307 -334.85543 0 799800 -334.85543 -334.85543 0.029297625 0.028177079 0.028107296 0.031608499 -334.85543 0 799900 -334.85543 -334.85543 -0.00036110114 0.0014437184 -0.0043468597 0.0018198379 -334.85543 0 799944 -334.85543 -334.85543 -0.0028114238 -0.0016252788 -0.00072469735 -0.0060842954 -334.85543 0 Loop time of 14.6476 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.854915759 -334.855427504 -334.855427504 Force two-norm initial, final = 0.546047 7.64921e-06 Force max component initial, final = 0.372719 7.26157e-06 Final line search alpha, max atom move = 1 7.26157e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.26 | 13.26 | 13.26 | 0.0 | 90.53 Neigh | 0.48731 | 0.48731 | 0.48731 | 0.0 | 3.33 Comm | 0.2165 | 0.2165 | 0.2165 | 0.0 | 1.48 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.01 Other | | 0.6826 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45621 ave 45621 max 45621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45621 Ave neighs/atom = 393.284 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 : 799944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799944 -334.82355 -334.82355 27.214384 -253.50067 164.07056 171.07327 -334.82355 0 800000 -334.82385 -334.82385 4.5218659 8.700036 -2.8149242 7.6804858 -334.82385 0 800100 -334.82386 -334.82386 1.8703097 2.639381 0.86262412 2.1089239 -334.82386 0 800200 -334.82386 -334.82386 -0.76230746 -0.30670458 -1.2464835 -0.73373433 -334.82386 0 800300 -334.82386 -334.82386 -0.30191155 -0.8757428 0.75072426 -0.78071612 -334.82386 0 800400 -334.82386 -334.82386 -0.012150985 -0.018649347 0.0183547 -0.036158308 -334.82386 0 800500 -334.82386 -334.82386 -0.0013676595 -0.0022806993 -0.0021495941 0.00032731487 -334.82386 0 800600 -334.82386 -334.82386 0.00050787637 0.00032735739 0.00017997391 0.0010162978 -334.82386 0 800610 -334.82386 -334.82386 0.0013257375 0.00089654255 0.0014174268 0.0016632433 -334.82386 0 Loop time of 19.2074 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.823551535 -334.823861191 -334.823861191 Force two-norm initial, final = 0.419784 2.83495e-06 Force max component initial, final = 0.302597 1.98523e-06 Final line search alpha, max atom move = 1 1.98523e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.782 | 17.782 | 17.782 | 0.0 | 92.58 Neigh | 0.5218 | 0.5218 | 0.5218 | 0.0 | 2.72 Comm | 0.25514 | 0.25514 | 0.25514 | 0.0 | 1.33 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.021904 | 0.021904 | 0.021904 | 0.0 | 0.11 Other | | 0.6265 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45645 ave 45645 max 45645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45645 Ave neighs/atom = 393.491 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 : 800610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800610 -334.80288 -334.80288 -0.32017169 -193.19066 94.427354 97.802794 -334.80288 0 800700 -334.80301 -334.80301 1.3560799 1.4889251 -0.5618417 3.1411564 -334.80301 0 800800 -334.80301 -334.80301 0.71367661 1.4816093 0.27070067 0.3887199 -334.80301 0 800900 -334.80301 -334.80301 0.78750849 2.0102126 0.66228177 -0.30996893 -334.80301 0 801000 -334.80301 -334.80301 0.015426118 0.0084305479 0.17246315 -0.13461535 -334.80301 0 801100 -334.80301 -334.80301 0.00040029584 0.0023216504 0.00066912958 -0.0017898925 -334.80301 0 801142 -334.80301 -334.80301 0.01322138 -0.0007239165 0.017159283 0.023228774 -334.80301 0 Loop time of 15.2078 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 = -334.802880856 -334.803007573 -334.803007573 Force two-norm initial, final = 0.285435 3.4673e-05 Force max component initial, final = 0.230616 2.7727e-05 Final line search alpha, max atom move = 1 2.7727e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.251 | 14.251 | 14.251 | 0.0 | 93.71 Neigh | 0.26208 | 0.26208 | 0.26208 | 0.0 | 1.72 Comm | 0.22023 | 0.22023 | 0.22023 | 0.0 | 1.45 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.017441 | 0.017441 | 0.017441 | 0.0 | 0.11 Other | | 0.4566 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7475 ave 7475 max 7475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45637 ave 45637 max 45637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45637 Ave neighs/atom = 393.422 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 : 801142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801142 -334.79483 -334.79483 10.885982 -57.950155 38.874278 51.733822 -334.79483 0 801200 -334.79486 -334.79486 -3.4787581 -3.9609445 -7.3804137 0.90508372 -334.79486 0 801300 -334.79486 -334.79486 -0.70364686 -1.3393169 -0.097974263 -0.67364942 -334.79486 0 801400 -334.79486 -334.79486 -0.025403894 -0.025383777 -0.034750815 -0.01607709 -334.79486 0 801500 -334.79486 -334.79486 -1.6242014e-05 -0.00068131343 0.00075241888 -0.00011983148 -334.79486 0 801600 -334.79486 -334.79486 4.4759922e-09 -2.4187799e-07 -2.1252943e-07 4.678354e-07 -334.79486 0 801700 -334.79486 -334.79486 -6.0488847e-09 -3.0924285e-08 3.0983082e-09 9.6793231e-09 -334.79486 0 801712 -334.79486 -334.79486 4.2545491e-09 2.3453313e-09 3.8131726e-09 6.6051435e-09 -334.79486 0 Loop time of 16.0948 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 = -334.794831958 -334.79485747 -334.79485747 Force two-norm initial, final = 0.105467 1.16096e-11 Force max component initial, final = 0.0691766 7.8846e-12 Final line search alpha, max atom move = 1 7.8846e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.999 | 14.999 | 14.999 | 0.0 | 93.19 Neigh | 0.086379 | 0.086379 | 0.086379 | 0.0 | 0.54 Comm | 0.28326 | 0.28326 | 0.28326 | 0.0 | 1.76 Output | 0.0070133 | 0.0070133 | 0.0070133 | 0.0 | 0.04 Modify | 0.021618 | 0.021618 | 0.021618 | 0.0 | 0.13 Other | | 0.697 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45669 ave 45669 max 45669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45669 Ave neighs/atom = 393.698 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801712 -334.79989 -334.79989 -15.919193 23.386371 -25.570537 -45.573413 -334.79989 0 801800 -334.7999 -334.7999 -1.2920961 -1.1175315 -0.11749724 -2.6412597 -334.7999 0 801900 -334.7999 -334.7999 0.12310373 -0.10670463 0.09986128 0.37615454 -334.7999 0 802000 -334.7999 -334.7999 -0.022967048 0.037469328 -0.25913316 0.15276269 -334.7999 0 802100 -334.7999 -334.7999 0.0008021744 0.0043707215 0.00022560496 -0.0021898032 -334.7999 0 802200 -334.7999 -334.7999 4.278245e-05 1.0188408e-05 2.1998509e-06 0.00011595909 -334.7999 0 802300 -334.7999 -334.7999 -2.250802e-07 -3.5776023e-05 1.0519331e-05 2.4581451e-05 -334.7999 0 802372 -334.7999 -334.7999 5.592488e-07 2.3844728e-06 -5.8629433e-06 5.1562169e-06 -334.7999 0 Loop time of 18.6845 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 = -334.79988914 -334.799903055 -334.799903055 Force two-norm initial, final = 0.0698064 1.01021e-08 Force max component initial, final = 0.054403 6.99882e-09 Final line search alpha, max atom move = 1 6.99882e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.803 | 17.803 | 17.803 | 0.0 | 95.28 Neigh | 0.052649 | 0.052649 | 0.052649 | 0.0 | 0.28 Comm | 0.2913 | 0.2913 | 0.2913 | 0.0 | 1.56 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0014801 | 0.0014801 | 0.0014801 | 0.0 | 0.01 Other | | 0.5354 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45653 ave 45653 max 45653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45653 Ave neighs/atom = 393.56 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 : 802372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802372 -334.81762 -334.81762 -12.934779 140.6819 -82.670825 -96.815408 -334.81762 0 802400 -334.81771 -334.81771 -3.7056878 -1.1160342 -6.5635965 -3.4374326 -334.81771 0 802500 -334.81772 -334.81772 -4.3737916 -6.7490022 -1.8804115 -4.4919612 -334.81772 0 802600 -334.81772 -334.81772 0.14337634 -0.68452295 0.48378938 0.63086259 -334.81772 0 802700 -334.81772 -334.81772 0.10326271 0.013956335 0.27752211 0.018309691 -334.81772 0 802800 -334.81772 -334.81772 -0.046503976 -0.019740928 -0.077942479 -0.041828521 -334.81772 0 802810 -334.81772 -334.81772 -0.02486598 -0.03511928 -0.016813413 -0.022665247 -334.81772 0 Loop time of 12.5833 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.817618249 -334.817724727 -334.817724727 Force two-norm initial, final = 0.229894 5.89929e-05 Force max component initial, final = 0.167935 4.19164e-05 Final line search alpha, max atom move = 1 4.19164e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.705 | 11.705 | 11.705 | 0.0 | 93.02 Neigh | 0.22213 | 0.22213 | 0.22213 | 0.0 | 1.77 Comm | 0.24636 | 0.24636 | 0.24636 | 0.0 | 1.96 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.01 Other | | 0.4087 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45701 ave 45701 max 45701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45701 Ave neighs/atom = 393.974 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 : 802810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802810 -334.84633 -334.84633 -26.551734 222.15624 -147.3203 -154.49114 -334.84633 0 802900 -334.84659 -334.84659 -0.41624142 -5.6539335 -5.9969732 10.402182 -334.84659 0 803000 -334.84659 -334.84659 0.39364552 -0.66768828 0.20028887 1.648336 -334.84659 0 803100 -334.84659 -334.84659 0.69616813 0.62007176 0.63046555 0.83796709 -334.84659 0 803200 -334.84659 -334.84659 -0.1454694 -0.27122572 0.027123582 -0.19230606 -334.84659 0 803300 -334.84659 -334.84659 -0.00073079386 0.0056158464 -0.0061464994 -0.0016617285 -334.84659 0 803400 -334.84659 -334.84659 -0.0031637698 -0.0011471367 -0.00044581478 -0.0078983581 -334.84659 0 803500 -334.84659 -334.84659 -3.4747586e-05 -5.3235696e-05 -4.5486735e-05 -5.5203265e-06 -334.84659 0 803600 -334.84659 -334.84659 6.2923172e-09 9.2149495e-08 -2.4830397e-08 -4.8442147e-08 -334.84659 0 803700 -334.84659 -334.84659 3.7093146e-10 -2.7495576e-09 8.7915043e-09 -4.9291524e-09 -334.84659 0 803800 -334.84659 -334.84659 2.6524963e-09 -4.0140449e-09 9.6417088e-09 2.3298251e-09 -334.84659 0 803820 -334.84659 -334.84659 2.4203666e-09 1.7944707e-09 1.9213978e-09 3.5452313e-09 -334.84659 0 Loop time of 28.6175 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 = -334.846325329 -334.846589336 -334.846589336 Force two-norm initial, final = 0.37305 6.97315e-12 Force max component initial, final = 0.265185 4.23213e-12 Final line search alpha, max atom move = 1 4.23213e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.294 | 26.294 | 26.294 | 0.0 | 91.88 Neigh | 0.19728 | 0.19728 | 0.19728 | 0.0 | 0.69 Comm | 0.63056 | 0.63056 | 0.63056 | 0.0 | 2.20 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.0022345 | 0.0022345 | 0.0022345 | 0.0 | 0.01 Other | | 1.493 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45721 ave 45721 max 45721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45721 Ave neighs/atom = 394.147 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 : 803820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803820 -334.88314 -334.88314 -39.914184 303.52177 -209.01624 -214.24808 -334.88314 0 803900 -334.88358 -334.88358 -4.1960864 -10.6813 -0.72944973 -1.1775095 -334.88358 0 804000 -334.88359 -334.88359 0.44622373 1.8027525 -0.084283429 -0.37979788 -334.88359 0 804100 -334.88359 -334.88359 0.073325194 0.090387824 -0.0084795615 0.13806732 -334.88359 0 804200 -334.88359 -334.88359 -0.075133441 -0.064317169 -0.083864764 -0.07721839 -334.88359 0 804300 -334.88359 -334.88359 -3.2277405e-06 -0.00016141953 -1.3607222e-05 0.00016534354 -334.88359 0 804379 -334.88359 -334.88359 1.9112637e-08 9.8633254e-08 -5.1433864e-08 1.0138521e-08 -334.88359 0 Loop time of 16.0751 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 = -334.88313557 -334.883594767 -334.883594767 Force two-norm initial, final = 0.515036 8.14892e-10 Force max component initial, final = 0.362294 1.60997e-10 Final line search alpha, max atom move = 1 1.60997e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.811 | 14.811 | 14.811 | 0.0 | 92.14 Neigh | 0.44186 | 0.44186 | 0.44186 | 0.0 | 2.75 Comm | 0.18397 | 0.18397 | 0.18397 | 0.0 | 1.14 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.01 Other | | 0.6368 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45779 ave 45779 max 45779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45779 Ave neighs/atom = 394.647 Neighbor list builds = 43 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804379 -334.92383 -334.92383 -46.102374 350.70447 -262.80603 -226.20557 -334.92383 0 804400 -334.92434 -334.92434 -15.137362 -32.808484 -7.3860744 -5.2175258 -334.92434 0 804500 -334.9244 -334.9244 2.1510185 1.4200693 4.9117304 0.12125598 -334.9244 0 804600 -334.9244 -334.9244 0.24363968 0.76802839 -1.3411258 1.3040165 -334.9244 0 804700 -334.9244 -334.9244 0.17647959 -0.14966321 0.64813679 0.030965202 -334.9244 0 804764 -334.9244 -334.9244 -0.038476056 -0.058703556 -0.061638527 0.0049139138 -334.9244 0 Loop time of 11.3341 on 1 procs for 385 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.92383256 -334.924402586 -334.924402586 Force two-norm initial, final = 0.595159 0.000122147 Force max component initial, final = 0.418587 7.35817e-05 Final line search alpha, max atom move = 1 7.35817e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.172 | 10.172 | 10.172 | 0.0 | 89.75 Neigh | 0.43354 | 0.43354 | 0.43354 | 0.0 | 3.83 Comm | 0.22874 | 0.22874 | 0.22874 | 0.0 | 2.02 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.01 Other | | 0.4989 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45791 ave 45791 max 45791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45791 Ave neighs/atom = 394.75 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 : 804764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804764 -334.96322 -334.96322 -44.706218 390.78472 -308.29713 -216.60624 -334.96322 0 804800 -334.96376 -334.96376 3.5730701 7.826586 5.4045278 -2.5119035 -334.96376 0 804900 -334.96379 -334.96379 0.14337346 0.1412902 0.41651848 -0.12768829 -334.96379 0 805000 -334.96379 -334.96379 0.21876661 0.1245996 0.2810578 0.25064244 -334.96379 0 805100 -334.96379 -334.96379 0.049287998 0.047109396 0.034801016 0.065953582 -334.96379 0 805200 -334.96379 -334.96379 0.0048119444 0.02706306 -0.0093257776 -0.0033014496 -334.96379 0 805201 -334.96379 -334.96379 -0.015042682 -0.033271532 0.0022810531 -0.014137566 -334.96379 0 Loop time of 12.7668 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 = -334.963219983 -334.963787615 -334.963787615 Force two-norm initial, final = 0.653312 5.5773e-05 Force max component initial, final = 0.466391 3.96913e-05 Final line search alpha, max atom move = 1 3.96913e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.526 | 11.526 | 11.526 | 0.0 | 90.28 Neigh | 0.26075 | 0.26075 | 0.26075 | 0.0 | 2.04 Comm | 0.38673 | 0.38673 | 0.38673 | 0.0 | 3.03 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.01 Other | | 0.5926 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45803 ave 45803 max 45803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45803 Ave neighs/atom = 394.853 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 : 805201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805201 -334.99435 -334.99435 -37.582006 411.34919 -339.24116 -184.85405 -334.99435 0 805300 -334.9948 -334.9948 0.46173351 2.0939055 -0.62351546 -0.085189523 -334.9948 0 805400 -334.9948 -334.9948 0.89841813 -0.10308597 1.9315827 0.86675762 -334.9948 0 805500 -334.9948 -334.9948 -0.61866406 -0.74079824 -0.47044283 -0.6447511 -334.9948 0 805600 -334.9948 -334.9948 -0.018817074 -0.065478043 -0.0010925009 0.010119322 -334.9948 0 805700 -334.9948 -334.9948 -0.0025915599 -0.002943453 -0.0017489376 -0.0030822891 -334.9948 0 805800 -334.9948 -334.9948 -0.00091700196 0.00041645697 -0.0024699139 -0.00069754896 -334.9948 0 805817 -334.9948 -334.9948 6.85161e-05 6.2624025e-05 3.1835877e-05 0.0001110884 -334.9948 0 Loop time of 17.7936 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 = -334.994348913 -334.994798777 -334.994798777 Force two-norm initial, final = 0.676792 5.09335e-07 Force max component initial, final = 0.490905 1.32583e-07 Final line search alpha, max atom move = 1 1.32583e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.41 | 16.41 | 16.41 | 0.0 | 92.22 Neigh | 0.3605 | 0.3605 | 0.3605 | 0.0 | 2.03 Comm | 0.35566 | 0.35566 | 0.35566 | 0.0 | 2.00 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0012894 | 0.0012894 | 0.0012894 | 0.0 | 0.01 Other | | 0.6663 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46051 ave 46051 max 46051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46051 Ave neighs/atom = 396.991 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 : 805817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805817 -335.01022 -335.01022 -22.175199 394.16356 -364.90501 -95.784148 -335.01022 0 805900 -335.01047 -335.01047 0.67135024 0.52294288 5.8325941 -4.3414863 -335.01047 0 806000 -335.01047 -335.01047 1.5894843 0.42142427 0.31120221 4.0358264 -335.01047 0 806100 -335.01048 -335.01048 0.18912671 -0.21695489 0.61956108 0.16477395 -335.01048 0 806200 -335.01048 -335.01048 -0.073709164 0.15947883 -0.16906994 -0.21153638 -335.01048 0 806300 -335.01048 -335.01048 -0.055362881 -0.069208033 -0.11960384 0.022723227 -335.01048 0 806331 -335.01048 -335.01048 0.0030643361 0.0017791533 0.0031496209 0.0042642341 -335.01048 0 Loop time of 14.7468 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 = -335.010219838 -335.010475179 -335.010475179 Force two-norm initial, final = 0.65209 8.77004e-06 Force max component initial, final = 0.470371 5.08886e-06 Final line search alpha, max atom move = 1 5.08886e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.42 | 13.42 | 13.42 | 0.0 | 91.00 Neigh | 0.25864 | 0.25864 | 0.25864 | 0.0 | 1.75 Comm | 0.30041 | 0.30041 | 0.30041 | 0.0 | 2.04 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.01 Other | | 0.7666 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46051 ave 46051 max 46051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46051 Ave neighs/atom = 396.991 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 : 806331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806331 -335.00428 -335.00428 7.5188321 358.29918 -373.28801 37.545325 -335.00428 0 806400 -335.00447 -335.00447 1.8732689 6.3600353 0.64453268 -1.3847613 -335.00447 0 806500 -335.00447 -335.00447 0.14010678 1.0715618 0.80046527 -1.4517067 -335.00447 0 806600 -335.00447 -335.00447 -0.37451316 -1.3441954 0.28817049 -0.067514626 -335.00447 0 806700 -335.00447 -335.00447 0.15732365 0.69342321 0.80748413 -1.0289364 -335.00447 0 806800 -335.00447 -335.00447 -0.068243332 -0.092753899 0.0052140701 -0.11719017 -335.00447 0 806900 -335.00447 -335.00447 -0.0019633584 -0.0016407568 -0.004533376 0.00028405768 -335.00447 0 807000 -335.00447 -335.00447 0.00011608738 -0.0021936322 0.00039650686 0.0021453875 -335.00447 0 807079 -335.00447 -335.00447 -5.927179e-07 -3.665009e-05 2.7283233e-05 7.5887036e-06 -335.00447 0 Loop time of 21.1576 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 = -335.004277773 -335.004467969 -335.004467969 Force two-norm initial, final = 0.619413 1.25655e-07 Force max component initial, final = 0.445447 4.37191e-08 Final line search alpha, max atom move = 1 4.37191e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.478 | 19.478 | 19.478 | 0.0 | 92.06 Neigh | 0.24009 | 0.24009 | 0.24009 | 0.0 | 1.13 Comm | 0.21718 | 0.21718 | 0.21718 | 0.0 | 1.03 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0016844 | 0.0016844 | 0.0016844 | 0.0 | 0.01 Other | | 1.221 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46255 ave 46255 max 46255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46255 Ave neighs/atom = 398.75 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 : 807079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807079 -334.97132 -334.97132 48.772281 301.61079 -366.8037 211.50975 -334.97132 0 807100 -334.97177 -334.97177 -16.982029 2.932557 -44.928233 -8.9504123 -334.97177 0 807200 -334.97181 -334.97181 1.3101107 0.4998551 -4.7096445 8.1401213 -334.97181 0 807300 -334.97181 -334.97181 0.4186326 -0.59270184 1.4412715 0.40732821 -334.97181 0 807400 -334.97181 -334.97181 -0.01060821 -0.018266651 -0.016561273 0.003003294 -334.97181 0 807500 -334.97181 -334.97181 0.00079185174 0.0032914013 0.0028691738 -0.0037850199 -334.97181 0 807600 -334.97181 -334.97181 -1.3563994e-05 -1.5783557e-05 -1.5486096e-05 -9.4223292e-06 -334.97181 0 807700 -334.97181 -334.97181 -1.5011292e-08 -2.1537864e-07 -2.4509556e-07 4.1544033e-07 -334.97181 0 807800 -334.97181 -334.97181 1.7918086e-09 4.1821146e-09 -2.4794095e-09 3.6727208e-09 -334.97181 0 807825 -334.97181 -334.97181 -5.1340156e-10 7.7991409e-09 -1.5821012e-08 6.4816664e-09 -334.97181 0 Loop time of 21.5685 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.971319528 -334.971811211 -334.971811211 Force two-norm initial, final = 0.624944 2.26262e-11 Force max component initial, final = 0.437711 1.88874e-11 Final line search alpha, max atom move = 1 1.88874e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.6 | 19.6 | 19.6 | 0.0 | 90.87 Neigh | 0.39694 | 0.39694 | 0.39694 | 0.0 | 1.84 Comm | 0.51121 | 0.51121 | 0.51121 | 0.0 | 2.37 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.062969 | 0.062969 | 0.062969 | 0.0 | 0.29 Other | | 0.9968 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46243 ave 46243 max 46243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46243 Ave neighs/atom = 398.647 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 : 807825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807825 -334.90871 -334.90871 80.32211 195.55933 -341.51334 386.92034 -334.90871 0 807900 -334.90996 -334.90996 10.485148 12.897633 20.539127 -1.9813161 -334.90996 0 808000 -334.90999 -334.90999 -1.2348303 1.6018266 -3.3831913 -1.9231261 -334.90999 0 808100 -334.90999 -334.90999 -0.71684796 -0.41301361 -0.89129709 -0.84623317 -334.90999 0 808200 -334.90999 -334.90999 0.03385609 0.78103083 0.1673822 -0.84684475 -334.90999 0 808300 -334.90999 -334.90999 -0.010164731 -0.02565006 0.0067014777 -0.011545611 -334.90999 0 808400 -334.90999 -334.90999 0.023372485 0.0031098702 0.044783911 0.022223674 -334.90999 0 808500 -334.90999 -334.90999 -0.0017604912 0.0010493552 -0.0034813779 -0.0028494509 -334.90999 0 808579 -334.90999 -334.90999 -1.960545e-07 -1.6159126e-05 1.5984337e-05 -4.1337492e-07 -334.90999 0 Loop time of 21.9659 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 = -334.908713735 -334.909991076 -334.909991076 Force two-norm initial, final = 0.673384 3.4872e-08 Force max component initial, final = 0.461746 1.92829e-08 Final line search alpha, max atom move = 1 1.92829e-08 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.839 | 19.839 | 19.839 | 0.0 | 90.32 Neigh | 0.7134 | 0.7134 | 0.7134 | 0.0 | 3.25 Comm | 0.45963 | 0.45963 | 0.45963 | 0.0 | 2.09 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.021952 | 0.021952 | 0.021952 | 0.0 | 0.10 Other | | 0.9316 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46205 ave 46205 max 46205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46205 Ave neighs/atom = 398.319 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 : 808579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808579 -334.81743 -334.81743 118.413 96.821179 -318.73599 577.1538 -334.81743 0 808600 -334.81965 -334.81965 28.341392 25.544024 -22.922018 82.40217 -334.81965 0 808700 -334.82 -334.82 -11.607819 -4.3803544 -6.9885933 -23.454509 -334.82 0 808800 -334.82001 -334.82001 3.0192559 4.6657214 0.19109189 4.2009543 -334.82001 0 808900 -334.82001 -334.82001 0.96130251 0.23275897 1.1341488 1.5169997 -334.82001 0 809000 -334.82001 -334.82001 -0.012143277 -0.013878105 -0.012749269 -0.0098024584 -334.82001 0 809100 -334.82001 -334.82001 -5.5765163e-05 -5.7697003e-05 -8.0833934e-05 -2.8764553e-05 -334.82001 0 809147 -334.82001 -334.82001 1.6295484e-05 8.6919619e-05 4.7231711e-05 -8.5264877e-05 -334.82001 0 Loop time of 16.5515 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 = -334.81742997 -334.82001123 -334.82001123 Force two-norm initial, final = 0.82143 1.56637e-07 Force max component initial, final = 0.688841 1.03751e-07 Final line search alpha, max atom move = 1 1.03751e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.666 | 14.666 | 14.666 | 0.0 | 88.61 Neigh | 0.58568 | 0.58568 | 0.58568 | 0.0 | 3.54 Comm | 0.34146 | 0.34146 | 0.34146 | 0.0 | 2.06 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.041991 | 0.041991 | 0.041991 | 0.0 | 0.25 Other | | 0.916 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46190 ave 46190 max 46190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46190 Ave neighs/atom = 398.19 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809147 -334.70189 -334.70189 136.68471 -26.0258 -283.81428 719.8942 -334.70189 0 809200 -334.7057 -334.7057 -0.047310803 -4.9638069 -4.9177048 9.7395792 -334.7057 0 809300 -334.70589 -334.70589 -0.12046956 -0.29343572 -1.0952195 1.0272465 -334.70589 0 809400 -334.70589 -334.70589 -3.4824912 -4.4799378 -2.4036433 -3.5638924 -334.70589 0 809500 -334.70589 -334.70589 -0.06295109 0.35674278 -0.050720456 -0.49487559 -334.70589 0 809600 -334.70589 -334.70589 0.00028748489 0.0021110628 -0.00080948849 -0.00043911959 -334.70589 0 809637 -334.70589 -334.70589 0.0005085046 0.00056147559 0.00061598755 0.00034805065 -334.70589 0 Loop time of 14.532 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.701885367 -334.705892102 -334.705892102 Force two-norm initial, final = 0.960643 1.08109e-06 Force max component initial, final = 0.859341 7.35588e-07 Final line search alpha, max atom move = 1 7.35588e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.148 | 13.148 | 13.148 | 0.0 | 90.48 Neigh | 0.53948 | 0.53948 | 0.53948 | 0.0 | 3.71 Comm | 0.2106 | 0.2106 | 0.2106 | 0.0 | 1.45 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.01 Other | | 0.6326 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46182 ave 46182 max 46182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46182 Ave neighs/atom = 398.121 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809637 -334.56863 -334.56863 164.69436 -124.99193 -241.14351 860.21851 -334.56863 0 809700 -334.57391 -334.57391 14.056117 48.68335 -45.225316 38.710317 -334.57391 0 809800 -334.57402 -334.57402 0.24159325 1.2790839 -0.5277461 -0.026558055 -334.57402 0 809900 -334.57402 -334.57402 -0.66153021 1.0541591 -1.3019384 -1.7368112 -334.57402 0 810000 -334.57402 -334.57402 -0.27034198 -0.30651303 -0.35703447 -0.14747843 -334.57402 0 810100 -334.57402 -334.57402 -0.047283888 0.050070173 -0.025793199 -0.16612864 -334.57402 0 810133 -334.57402 -334.57402 -0.017182338 -0.0074137977 -0.01890009 -0.025233127 -334.57402 0 Loop time of 14.5918 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 = -334.56862681 -334.574022388 -334.574022388 Force two-norm initial, final = 1.11977 4.46925e-05 Force max component initial, final = 1.02705 3.01191e-05 Final line search alpha, max atom move = 1 3.01191e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.367 | 13.367 | 13.367 | 0.0 | 91.60 Neigh | 0.41228 | 0.41228 | 0.41228 | 0.0 | 2.83 Comm | 0.16441 | 0.16441 | 0.16441 | 0.0 | 1.13 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.01 Other | | 0.6471 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46341 ave 46341 max 46341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46341 Ave neighs/atom = 399.491 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 : 810133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810133 -334.42538 -334.42538 173.27513 -224.05827 -200.36751 944.25118 -334.42538 0 810200 -334.43158 -334.43158 7.3384976 8.1931956 4.7023859 9.1199112 -334.43158 0 810300 -334.43168 -334.43168 1.1327461 2.8822153 -2.3872178 2.9032407 -334.43168 0 810400 -334.43168 -334.43168 -0.16838198 0.08363953 -0.39231519 -0.19647028 -334.43168 0 810500 -334.43168 -334.43168 0.017464169 0.004082696 0.090837119 -0.042527309 -334.43168 0 810600 -334.43168 -334.43168 0.00026621147 0.00015684616 0.0017271067 -0.0010853185 -334.43168 0 810700 -334.43168 -334.43168 8.4914354e-06 1.319399e-05 -3.5796217e-05 4.8076534e-05 -334.43168 0 810748 -334.43168 -334.43168 9.4834832e-08 2.2163098e-06 -2.2170829e-06 2.8527761e-07 -334.43168 0 Loop time of 18.0837 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 = -334.425383549 -334.4316765 -334.4316765 Force two-norm initial, final = 1.22948 3.77029e-09 Force max component initial, final = 1.12766 2.64855e-09 Final line search alpha, max atom move = 1 2.64855e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.192 | 16.192 | 16.192 | 0.0 | 89.54 Neigh | 0.57885 | 0.57885 | 0.57885 | 0.0 | 3.20 Comm | 0.27359 | 0.27359 | 0.27359 | 0.0 | 1.51 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.01 Other | | 1.037 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46300 ave 46300 max 46300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46300 Ave neighs/atom = 399.138 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810748 -334.27957 -334.27957 191.17167 -255.68649 -160.27815 989.47965 -334.27957 0 810800 -334.28601 -334.28601 -31.117548 -75.166276 -1.0312327 -17.155135 -334.28601 0 810900 -334.28616 -334.28616 -0.85512271 -2.3571728 -0.8732864 0.66509106 -334.28616 0 811000 -334.28617 -334.28617 -0.058455536 0.59357858 0.13219048 -0.90113566 -334.28617 0 811100 -334.28617 -334.28617 0.035027201 -0.036310728 0.097249117 0.044143214 -334.28617 0 811200 -334.28617 -334.28617 -6.455191e-06 1.9253494e-05 7.6177616e-06 -4.6236828e-05 -334.28617 0 811300 -334.28617 -334.28617 -2.7072905e-06 -6.3531117e-07 -4.923043e-06 -2.5635174e-06 -334.28617 0 811400 -334.28617 -334.28617 3.1931458e-10 2.20463e-09 1.1178078e-09 -2.3644941e-09 -334.28617 0 811457 -334.28617 -334.28617 -5.2627771e-09 -1.0514514e-08 -1.8596649e-10 -5.0878508e-09 -334.28617 0 Loop time of 20.697 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 = -334.279569019 -334.286174094 -334.286174094 Force two-norm initial, final = 1.28285 1.45958e-11 Force max component initial, final = 1.18199 1.2567e-11 Final line search alpha, max atom move = 1 1.2567e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.825 | 18.825 | 18.825 | 0.0 | 90.95 Neigh | 0.72875 | 0.72875 | 0.72875 | 0.0 | 3.52 Comm | 0.38719 | 0.38719 | 0.38719 | 0.0 | 1.87 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0015693 | 0.0015693 | 0.0015693 | 0.0 | 0.01 Other | | 0.7545 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46264 ave 46264 max 46264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46264 Ave neighs/atom = 398.828 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 : 811457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811457 -334.13768 -334.13768 205.37489 -282.03719 -121.13346 1019.2953 -334.13768 0 811500 -334.14394 -334.14394 11.623079 -9.1454796 15.702607 28.31211 -334.14394 0 811600 -334.14424 -334.14424 -8.5849984 -6.23929 -1.2268546 -18.288851 -334.14424 0 811700 -334.14424 -334.14424 -2.2705124 -3.2125136 -5.4411447 1.8421211 -334.14424 0 811800 -334.14424 -334.14424 -0.61053526 -0.35017961 -1.7835045 0.30207831 -334.14424 0 811900 -334.14424 -334.14424 -0.22120018 -0.31015644 -0.42757994 0.074135829 -334.14424 0 812000 -334.14424 -334.14424 0.041174942 0.021678992 0.046784458 0.055061375 -334.14424 0 812100 -334.14424 -334.14424 -0.00085954694 -0.0017941544 -0.0055157777 0.0047312913 -334.14424 0 812200 -334.14424 -334.14424 -1.0206743e-05 0.00014203967 -0.00027616372 0.00010350382 -334.14424 0 812300 -334.14424 -334.14424 -1.6202517e-09 -1.2024007e-08 2.6020459e-09 4.5612057e-09 -334.14424 0 812368 -334.14424 -334.14424 9.1429331e-10 8.0133107e-09 -5.9193548e-09 6.4892403e-10 -334.14424 0 Loop time of 26.3647 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 = -334.13768489 -334.144243318 -334.144243318 Force two-norm initial, final = 1.31647 1.69503e-11 Force max component initial, final = 1.21797 9.58087e-12 Final line search alpha, max atom move = 1 9.58087e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.966 | 23.966 | 23.966 | 0.0 | 90.90 Neigh | 0.65757 | 0.65757 | 0.65757 | 0.0 | 2.49 Comm | 0.55338 | 0.55338 | 0.55338 | 0.0 | 2.10 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.042716 | 0.042716 | 0.042716 | 0.0 | 0.16 Other | | 1.145 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46214 ave 46214 max 46214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46214 Ave neighs/atom = 398.397 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812368 -334.14438 -334.14438 -0.17188605 0.021327778 0.39854022 -0.93552615 -334.14438 0 812391 -334.14438 -334.14438 0.012896751 0.021525085 0.0054592388 0.011705929 -334.14438 0 Loop time of 0.673857 on 1 procs for 23 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.144380015 -334.14438002 -334.14438002 Force two-norm initial, final = 0.00125668 4.11533e-05 Force max component initial, final = 0.00111826 2.57295e-05 Final line search alpha, max atom move = 1 2.57295e-05 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66642 | 0.66642 | 0.66642 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019002 | 0.0019002 | 0.0019002 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Other | | 0.00548 | | | 0.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46214 ave 46214 max 46214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46214 Ave neighs/atom = 398.397 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 : 812391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812391 -334.0058 -334.0058 187.17117 -292.9694 -100.55323 955.03616 -334.0058 0 812400 -334.01024 -334.01024 -31.5064 90.980504 -66.064794 -119.43491 -334.01024 0 812500 -334.01145 -334.01145 -5.4155568 6.4246987 -2.4846642 -20.186705 -334.01145 0 812600 -334.01152 -334.01152 1.9850574 -1.8803398 -1.9222039 9.7577158 -334.01152 0 812700 -334.01153 -334.01153 -0.48154266 -1.1952434 -1.9121277 1.6627431 -334.01153 0 812800 -334.01153 -334.01153 -0.05609565 -0.30169105 0.26477395 -0.13136984 -334.01153 0 812900 -334.01153 -334.01153 0.0091398362 0.15125031 -0.10045243 -0.023378368 -334.01153 0 813000 -334.01153 -334.01153 -5.3834671e-05 -2.0081495e-05 -6.376938e-05 -7.7653137e-05 -334.01153 0 813100 -334.01153 -334.01153 1.1006443e-07 2.4115356e-06 6.7792149e-06 -8.8605571e-06 -334.01153 0 813200 -334.01153 -334.01153 2.9119684e-08 1.0294972e-07 -8.868216e-08 7.3091487e-08 -334.01153 0 813265 -334.01153 -334.01153 -4.8348613e-08 -4.8161366e-08 -8.1145882e-08 -1.5738591e-08 -334.01153 0 Loop time of 26.5743 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 = -334.005800633 -334.011533309 -334.011533309 Force two-norm initial, final = 1.24178 1.14932e-10 Force max component initial, final = 1.14158 9.70231e-11 Final line search alpha, max atom move = 1 9.70231e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.238 | 23.238 | 23.238 | 0.0 | 87.45 Neigh | 1.465 | 1.465 | 1.465 | 0.0 | 5.51 Comm | 0.48892 | 0.48892 | 0.48892 | 0.0 | 1.84 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.0023265 | 0.0023265 | 0.0023265 | 0.0 | 0.01 Other | | 1.379 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46190 ave 46190 max 46190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46190 Ave neighs/atom = 398.19 Neighbor list builds = 211 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813265 -333.8872 -333.8872 171.75838 -280.1778 -74.503998 869.95694 -333.8872 0 813300 -333.89152 -333.89152 -5.9986134 -1.4245009 23.949338 -40.520677 -333.89152 0 813400 -333.89182 -333.89182 1.081516 3.6279248 -0.6708771 0.28750028 -333.89182 0 813500 -333.89182 -333.89182 0.45975575 -3.0694211 1.1668849 3.2818034 -333.89182 0 813600 -333.89182 -333.89182 0.34741594 -0.49948361 0.69466469 0.84706672 -333.89182 0 813700 -333.89182 -333.89182 0.019733812 0.021538799 0.037448813 0.0002138235 -333.89182 0 813800 -333.89182 -333.89182 0.00015085197 0.00027361971 -0.00036278424 0.00054172044 -333.89182 0 813900 -333.89182 -333.89182 1.066898e-06 -1.7754157e-06 9.139606e-06 -4.1634964e-06 -333.89182 0 814000 -333.89182 -333.89182 2.4399654e-08 4.4617604e-07 -8.0152302e-07 4.2854594e-07 -333.89182 0 814083 -333.89182 -333.89182 -5.1135736e-10 1.8944245e-09 -1.8607152e-09 -1.5677814e-09 -333.89182 0 Loop time of 23.6804 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 = -333.887203386 -333.891818777 -333.891818777 Force two-norm initial, final = 1.13382 6.64687e-12 Force max component initial, final = 1.04022 2.26632e-12 Final line search alpha, max atom move = 1 2.26632e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.803 | 21.803 | 21.803 | 0.0 | 92.07 Neigh | 0.53986 | 0.53986 | 0.53986 | 0.0 | 2.28 Comm | 0.32832 | 0.32832 | 0.32832 | 0.0 | 1.39 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.059012 | 0.059012 | 0.059012 | 0.0 | 0.25 Other | | 0.9496 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46156 ave 46156 max 46156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46156 Ave neighs/atom = 397.897 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 : 814083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814083 -333.78446 -333.78446 140.95608 -267.87985 -58.527905 749.27601 -333.78446 0 814100 -333.78734 -333.78734 -71.710574 15.761121 -6.9354782 -223.95737 -333.78734 0 814200 -333.78788 -333.78788 3.7723177 5.5213416 17.035577 -11.239966 -333.78788 0 814300 -333.78789 -333.78789 -0.72696446 1.2638891 -0.79589198 -2.6488905 -333.78789 0 814400 -333.78789 -333.78789 0.053236488 0.010940622 0.098697115 0.050071729 -333.78789 0 814500 -333.78789 -333.78789 -0.0032129776 -0.0043122464 -0.00067720903 -0.0046494773 -333.78789 0 814600 -333.78789 -333.78789 -1.6461613e-05 -1.0047905e-05 -1.3863403e-05 -2.5473529e-05 -333.78789 0 814700 -333.78789 -333.78789 3.8590943e-07 5.5501853e-07 2.8664014e-07 3.1606963e-07 -333.78789 0 814713 -333.78789 -333.78789 -4.4104564e-07 -5.5722663e-07 9.9839995e-08 -8.657503e-07 -333.78789 0 Loop time of 18.3257 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 = -333.784463916 -333.787890543 -333.787890543 Force two-norm initial, final = 0.986426 1.24435e-09 Force max component initial, final = 0.896183 1.03536e-09 Final line search alpha, max atom move = 1 1.03536e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.322 | 16.322 | 16.322 | 0.0 | 89.07 Neigh | 0.52664 | 0.52664 | 0.52664 | 0.0 | 2.87 Comm | 0.36396 | 0.36396 | 0.36396 | 0.0 | 1.99 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.001694 | 0.001694 | 0.001694 | 0.0 | 0.01 Other | | 1.111 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46157 ave 46157 max 46157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46157 Ave neighs/atom = 397.905 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 : 814713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814713 -333.69981 -333.69981 123.64947 -220.24768 -35.994916 627.19099 -333.69981 0 814800 -333.70214 -333.70214 0.33700032 12.191282 -9.8049774 -1.3753035 -333.70214 0 814900 -333.70216 -333.70216 0.55386998 0.082865047 0.68487294 0.89387195 -333.70216 0 815000 -333.70217 -333.70217 0.71747778 0.59736249 1.1464659 0.40860498 -333.70217 0 815100 -333.70217 -333.70217 0.22112994 0.19923254 0.56132125 -0.09716397 -333.70217 0 815200 -333.70217 -333.70217 0.0097963862 0.051207538 0.0071442012 -0.028962581 -333.70217 0 815300 -333.70217 -333.70217 0.0055479134 0.0042446809 0.0052617022 0.0071373571 -333.70217 0 815400 -333.70217 -333.70217 0.0010616574 0.00043716256 0.0014471804 0.0013006291 -333.70217 0 815500 -333.70217 -333.70217 -6.9694253e-08 -3.9964091e-07 -4.3294323e-07 6.2350139e-07 -333.70217 0 815600 -333.70217 -333.70217 -2.9371054e-08 -1.6823642e-08 -6.6303103e-08 -4.9864159e-09 -333.70217 0 815611 -333.70217 -333.70217 1.6733207e-09 -4.566126e-09 6.1101203e-09 3.4759678e-09 -333.70217 0 Loop time of 25.6224 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 = -333.69980982 -333.702165397 -333.702165397 Force two-norm initial, final = 0.822702 1.25994e-11 Force max component initial, final = 0.750346 7.31107e-12 Final line search alpha, max atom move = 1 7.31107e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.329 | 23.329 | 23.329 | 0.0 | 91.05 Neigh | 0.45178 | 0.45178 | 0.45178 | 0.0 | 1.76 Comm | 0.3837 | 0.3837 | 0.3837 | 0.0 | 1.50 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0023189 | 0.0023189 | 0.0023189 | 0.0 | 0.01 Other | | 1.456 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46148 ave 46148 max 46148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46148 Ave neighs/atom = 397.828 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 : 815611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815611 -333.63483 -333.63483 100.51173 -173.84972 -18.136486 493.5214 -333.63483 0 815700 -333.63623 -333.63623 -14.081411 -26.220774 -3.027222 -12.996237 -333.63623 0 815800 -333.63625 -333.63625 -0.56049242 -0.46091394 -0.095308065 -1.1252552 -333.63625 0 815900 -333.63625 -333.63625 -0.072377506 0.033368247 -0.23492386 -0.015576905 -333.63625 0 816000 -333.63625 -333.63625 0.0076188012 0.018341673 -0.0026517834 0.0071665134 -333.63625 0 816100 -333.63625 -333.63625 0.00026659093 0.00026224705 0.00018009139 0.00035743434 -333.63625 0 816200 -333.63625 -333.63625 7.836596e-06 -9.1146156e-06 8.0613306e-05 -4.7988902e-05 -333.63625 0 816245 -333.63625 -333.63625 -2.1858908e-05 -2.8716268e-05 -9.5235471e-06 -2.7336908e-05 -333.63625 0 Loop time of 18.4856 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.634827898 -333.636248076 -333.636248076 Force two-norm initial, final = 0.646317 4.93372e-08 Force max component initial, final = 0.590558 3.43724e-08 Final line search alpha, max atom move = 1 3.43724e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.294 | 16.294 | 16.294 | 0.0 | 88.15 Neigh | 0.73297 | 0.73297 | 0.73297 | 0.0 | 3.97 Comm | 0.4628 | 0.4628 | 0.4628 | 0.0 | 2.50 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0015259 | 0.0015259 | 0.0015259 | 0.0 | 0.01 Other | | 0.9936 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 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 : 816245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816245 -333.59056 -333.59056 61.951916 -133.4431 -14.678247 333.9771 -333.59056 0 816300 -333.59119 -333.59119 9.2361248 6.1816071 8.7906473 12.73612 -333.59119 0 816400 -333.59122 -333.59122 -2.4583158 -0.6065057 -5.1366109 -1.6318307 -333.59122 0 816500 -333.59122 -333.59122 0.013133874 -0.57049429 1.0578998 -0.44800392 -333.59122 0 816600 -333.59122 -333.59122 0.26918299 0.31948037 0.25353782 0.23453077 -333.59122 0 816700 -333.59122 -333.59122 0.01240173 0.011284846 -0.029193217 0.05511356 -333.59122 0 816800 -333.59122 -333.59122 0.0055026576 0.015452537 -0.005241693 0.0062971288 -333.59122 0 816900 -333.59122 -333.59122 0.00022722807 0.0013622355 -0.0016367179 0.00095616655 -333.59122 0 816995 -333.59122 -333.59122 -2.7121385e-08 -5.2209888e-07 -4.92496e-07 9.3323073e-07 -333.59122 0 Loop time of 21.656 on 1 procs for 750 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.590559406 -333.591223877 -333.591223877 Force two-norm initial, final = 0.444183 4.88941e-09 Force max component initial, final = 0.399715 1.19969e-09 Final line search alpha, max atom move = 1 1.19969e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.696 | 19.696 | 19.696 | 0.0 | 90.95 Neigh | 0.45616 | 0.45616 | 0.45616 | 0.0 | 2.11 Comm | 0.42734 | 0.42734 | 0.42734 | 0.0 | 1.97 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.0018687 | 0.0018687 | 0.0018687 | 0.0 | 0.01 Other | | 1.074 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 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 : 816995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816995 -333.56748 -333.56748 33.061039 -73.033426 -5.1749568 177.3915 -333.56748 0 817000 -333.5676 -333.5676 -17.309915 -3.1608331 -31.231737 -17.537176 -333.5676 0 817100 -333.56767 -333.56767 2.5444451 3.2129283 3.196769 1.2236379 -333.56767 0 817200 -333.56767 -333.56767 0.59952427 1.1587325 0.081344791 0.55849551 -333.56767 0 817300 -333.56767 -333.56767 -0.23444605 0.62045066 -0.47139982 -0.85238898 -333.56767 0 817400 -333.56767 -333.56767 0.0077955906 0.078105062 -0.039007798 -0.015710492 -333.56767 0 817500 -333.56767 -333.56767 0.0011728644 0.00086567779 0.0015545461 0.0010983692 -333.56767 0 817600 -333.56767 -333.56767 1.2038149e-05 1.693291e-05 7.78057e-06 1.1400969e-05 -333.56767 0 817700 -333.56767 -333.56767 -5.6468718e-08 -6.5045214e-08 -5.8454517e-08 -4.5906422e-08 -333.56767 0 817781 -333.56767 -333.56767 9.66302e-11 4.8955923e-09 -5.998659e-09 1.3929573e-09 -333.56767 0 Loop time of 22.1221 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 = -333.567475678 -333.567668122 -333.567668122 Force two-norm initial, final = 0.236881 1.18847e-11 Force max component initial, final = 0.212333 7.18051e-12 Final line search alpha, max atom move = 1 7.18051e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.546 | 20.546 | 20.546 | 0.0 | 92.87 Neigh | 0.057396 | 0.057396 | 0.057396 | 0.0 | 0.26 Comm | 0.38291 | 0.38291 | 0.38291 | 0.0 | 1.73 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.0018959 | 0.0018959 | 0.0018959 | 0.0 | 0.01 Other | | 1.134 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46128 ave 46128 max 46128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46128 Ave neighs/atom = 397.655 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 : 817781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817781 -333.56582 -333.56582 0.67153124 -10.308773 1.8111781 10.512189 -333.56582 0 817800 -333.56583 -333.56583 5.7126037 10.924848 7.2870056 -1.0740429 -333.56583 0 817900 -333.56584 -333.56584 0.068485674 0.30777429 -0.62057577 0.5182585 -333.56584 0 818000 -333.56584 -333.56584 0.0016397116 0.084871896 -0.19280333 0.11285057 -333.56584 0 818100 -333.56584 -333.56584 -0.10355265 -0.25759281 -0.1822148 0.12914966 -333.56584 0 818200 -333.56584 -333.56584 -0.049222345 -0.18639919 -0.061226628 0.099958781 -333.56584 0 818300 -333.56584 -333.56584 -0.0059712607 -0.0057161702 -0.010331243 -0.0018663687 -333.56584 0 818336 -333.56584 -333.56584 -0.0010062775 0.002531119 -0.00061069564 -0.0049392558 -333.56584 0 Loop time of 15.5342 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.565821584 -333.565837506 -333.565837506 Force two-norm initial, final = 0.0237009 6.75077e-06 Force max component initial, final = 0.0125836 5.9125e-06 Final line search alpha, max atom move = 1 5.9125e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.447 | 14.447 | 14.447 | 0.0 | 93.00 Neigh | 0.046575 | 0.046575 | 0.046575 | 0.0 | 0.30 Comm | 0.19981 | 0.19981 | 0.19981 | 0.0 | 1.29 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.021647 | 0.021647 | 0.021647 | 0.0 | 0.14 Other | | 0.8186 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 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 : 818336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818336 -333.5856 -333.5856 -26.235198 57.134511 7.1834303 -143.02354 -333.5856 0 818400 -333.58573 -333.58573 5.8067276 13.943872 3.4097038 0.066607196 -333.58573 0 818500 -333.58574 -333.58574 0.045995846 0.29661656 -0.64399445 0.48536543 -333.58574 0 818600 -333.58574 -333.58574 -0.020587226 0.49576499 -0.69016167 0.13263501 -333.58574 0 818700 -333.58574 -333.58574 0.11802033 0.090006094 -0.040815374 0.30487027 -333.58574 0 818800 -333.58574 -333.58574 0.11563908 0.22545337 0.054505313 0.066958563 -333.58574 0 818814 -333.58574 -333.58574 0.0046046312 0.003645954 0.0070596102 0.0031083293 -333.58574 0 Loop time of 13.6884 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 = -333.585602425 -333.585737453 -333.585737453 Force two-norm initial, final = 0.190834 1.56884e-05 Force max component initial, final = 0.171206 8.4504e-06 Final line search alpha, max atom move = 1 8.4504e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.342 | 12.342 | 12.342 | 0.0 | 90.16 Neigh | 0.24562 | 0.24562 | 0.24562 | 0.0 | 1.79 Comm | 0.31918 | 0.31918 | 0.31918 | 0.0 | 2.33 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.01 Other | | 0.7805 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 397.552 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 : 818814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818814 -333.62655 -333.62655 -62.59685 102.55441 15.637207 -305.98217 -333.62655 0 818900 -333.6271 -333.6271 -0.48207094 4.7710986 -0.33640406 -5.8809073 -333.6271 0 819000 -333.62711 -333.62711 1.1934295 2.9095366 0.53237496 0.13837681 -333.62711 0 819100 -333.62711 -333.62711 -0.0090634767 1.3171151 0.25524116 -1.5995467 -333.62711 0 819200 -333.62711 -333.62711 -0.035255682 -0.038127714 -0.037842422 -0.02979691 -333.62711 0 819300 -333.62711 -333.62711 0.00019194654 0.0027606246 -0.00019258262 -0.0019922024 -333.62711 0 819400 -333.62711 -333.62711 -0.00012939478 0.00032705491 0.00027483886 -0.0009900781 -333.62711 0 819494 -333.62711 -333.62711 -3.3008677e-05 -1.0924524e-05 1.1766611e-05 -9.9868116e-05 -333.62711 0 Loop time of 19.5542 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 = -333.626551252 -333.627109804 -333.627109804 Force two-norm initial, final = 0.398807 1.29975e-07 Force max component initial, final = 0.366257 1.19545e-07 Final line search alpha, max atom move = 1 1.19545e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.658 | 17.658 | 17.658 | 0.0 | 90.30 Neigh | 0.5626 | 0.5626 | 0.5626 | 0.0 | 2.88 Comm | 0.29702 | 0.29702 | 0.29702 | 0.0 | 1.52 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0018494 | 0.0018494 | 0.0018494 | 0.0 | 0.01 Other | | 1.035 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46089 ave 46089 max 46089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46089 Ave neighs/atom = 397.319 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 : 819494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819494 -333.68836 -333.68836 -81.154406 164.77017 31.073666 -439.30706 -333.68836 0 819500 -333.68917 -333.68917 -38.91903 -68.173192 -53.764655 5.1807573 -333.68917 0 819600 -333.68954 -333.68954 1.7710113 5.5419312 9.9207727 -10.14967 -333.68954 0 819700 -333.68957 -333.68957 0.85617641 0.57345256 0.69356355 1.3015131 -333.68957 0 819800 -333.68957 -333.68957 0.60975583 0.47698188 0.31473122 1.0375544 -333.68957 0 819900 -333.68957 -333.68957 -0.26865057 -0.39694963 -0.16583652 -0.24316556 -333.68957 0 820000 -333.68957 -333.68957 -0.012409207 -0.028310289 -0.039600165 0.030682832 -333.68957 0 820100 -333.68957 -333.68957 -0.020956818 -0.022084309 -0.080341921 0.039555778 -333.68957 0 820200 -333.68957 -333.68957 -0.0007184925 -0.00085201887 -0.00081301575 -0.00049044287 -333.68957 0 820209 -333.68957 -333.68957 0.00060019759 0.00040286382 0.009881022 -0.008483293 -333.68957 0 Loop time of 21.0456 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 = -333.688362244 -333.68957069 -333.68957069 Force two-norm initial, final = 0.580877 1.56858e-05 Force max component initial, final = 0.525785 1.18248e-05 Final line search alpha, max atom move = 1 1.18248e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.625 | 18.625 | 18.625 | 0.0 | 88.50 Neigh | 0.85248 | 0.85248 | 0.85248 | 0.0 | 4.05 Comm | 0.34233 | 0.34233 | 0.34233 | 0.0 | 1.63 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.00 Modify | 0.0020151 | 0.0020151 | 0.0020151 | 0.0 | 0.01 Other | | 1.224 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 820209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820209 -333.77008 -333.77008 -108.19125 201.4001 47.025078 -572.99892 -333.77008 0 820300 -333.77214 -333.77214 2.8202055 -17.737178 25.785824 0.41197017 -333.77214 0 820400 -333.77217 -333.77217 1.3815851 3.2421774 0.8276059 0.074971909 -333.77217 0 820500 -333.77217 -333.77217 -0.22309705 0.80087543 -0.9505537 -0.51961288 -333.77217 0 820600 -333.77217 -333.77217 0.043635077 0.09656633 0.19536971 -0.16103081 -333.77217 0 820700 -333.77217 -333.77217 0.01155921 -0.023523169 0.013403695 0.044797103 -333.77217 0 820800 -333.77217 -333.77217 0.00074161492 0.0056322564 -0.0071185673 0.0037111557 -333.77217 0 820900 -333.77217 -333.77217 0.00011148754 0.00013500847 0.000151566 4.7888138e-05 -333.77217 0 821000 -333.77217 -333.77217 7.5299189e-08 1.7441951e-07 -1.5688315e-07 2.0836121e-07 -333.77217 0 821022 -333.77217 -333.77217 -2.4583633e-08 -2.4385753e-08 -2.7434632e-08 -2.1930514e-08 -333.77217 0 Loop time of 23.5459 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 = -333.770084025 -333.772168366 -333.772168366 Force two-norm initial, final = 0.752848 9.92579e-11 Force max component initial, final = 0.685689 3.2825e-11 Final line search alpha, max atom move = 1 3.2825e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.739 | 21.739 | 21.739 | 0.0 | 92.33 Neigh | 0.56719 | 0.56719 | 0.56719 | 0.0 | 2.41 Comm | 0.36457 | 0.36457 | 0.36457 | 0.0 | 1.55 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0023351 | 0.0023351 | 0.0023351 | 0.0 | 0.01 Other | | 0.8722 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46077 ave 46077 max 46077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46077 Ave neighs/atom = 397.216 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 : 821022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821022 -333.87025 -333.87025 -120.53624 258.07663 57.560776 -677.24613 -333.87025 0 821100 -333.8732 -333.8732 23.342383 23.334778 7.784363 38.908009 -333.8732 0 821200 -333.87331 -333.87331 7.5182555 1.859203 10.786649 9.9089149 -333.87331 0 821300 -333.87332 -333.87332 -0.29701785 1.2048008 -2.2487548 0.15290053 -333.87332 0 821400 -333.87332 -333.87332 -0.5902726 -0.17605862 -0.98263129 -0.61212788 -333.87332 0 821500 -333.87332 -333.87332 0.0020930558 0.0021193496 0.0015824356 0.0025773823 -333.87332 0 821600 -333.87332 -333.87332 0.00020052054 0.00044572543 0.0010096789 -0.00085384275 -333.87332 0 821700 -333.87332 -333.87332 3.4265358e-07 1.0412847e-06 -2.0236763e-06 2.0103523e-06 -333.87332 0 Loop time of 20.2297 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 = -333.87025378 -333.873315877 -333.873315877 Force two-norm initial, final = 0.899091 4.74673e-09 Force max component initial, final = 0.810275 2.42075e-09 Final line search alpha, max atom move = 1 2.42075e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.908 | 16.908 | 16.908 | 0.0 | 83.58 Neigh | 1.1395 | 1.1395 | 1.1395 | 0.0 | 5.63 Comm | 0.45239 | 0.45239 | 0.45239 | 0.0 | 2.24 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.038464 | 0.038464 | 0.038464 | 0.0 | 0.19 Other | | 1.691 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46052 ave 46052 max 46052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46052 Ave neighs/atom = 397 Neighbor list builds = 120 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 : 821700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821700 -333.98691 -333.98691 -150.6076 275.69844 66.542061 -794.06329 -333.98691 0 821800 -333.99106 -333.99106 8.4779782 7.6744468 16.17639 1.5830982 -333.99106 0 821900 -333.99109 -333.99109 -1.852035 -2.076517 -2.710802 -0.76878588 -333.99109 0 822000 -333.99109 -333.99109 -0.70463539 -0.015641732 -1.3661308 -0.73213362 -333.99109 0 822100 -333.99109 -333.99109 0.0023777927 -0.01974088 0.054962419 -0.028088162 -333.99109 0 822200 -333.99109 -333.99109 3.6713359e-05 -0.00013598079 0.00016281025 8.3310615e-05 -333.99109 0 822245 -333.99109 -333.99109 -7.4991262e-05 -6.2520009e-05 -7.97817e-05 -8.2672076e-05 -333.99109 0 Loop time of 16.025 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 = -333.986913756 -333.991086496 -333.991086496 Force two-norm initial, final = 1.04215 1.57664e-07 Force max component initial, final = 0.949816 9.89029e-08 Final line search alpha, max atom move = 1 9.89029e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.179 | 14.179 | 14.179 | 0.0 | 88.48 Neigh | 0.62299 | 0.62299 | 0.62299 | 0.0 | 3.89 Comm | 0.37821 | 0.37821 | 0.37821 | 0.0 | 2.36 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.017787 | 0.017787 | 0.017787 | 0.0 | 0.11 Other | | 0.8271 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 822245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822245 -334.11712 -334.11712 -162.19093 288.79898 88.668153 -864.03991 -334.11712 0 822300 -334.12192 -334.12192 13.668445 70.198365 -4.0991978 -25.093831 -334.12192 0 822400 -334.12235 -334.12235 4.7296374 -6.2171923 11.506678 8.8994269 -334.12235 0 822500 -334.12236 -334.12236 0.82801202 -0.29138921 1.5293277 1.2460976 -334.12236 0 822600 -334.12236 -334.12236 0.010011942 0.11273778 -0.072712962 -0.0099889942 -334.12236 0 822700 -334.12236 -334.12236 0.00093621563 -0.012459431 0.0068790218 0.0083890566 -334.12236 0 822720 -334.12236 -334.12236 -0.026880443 -0.033594297 -0.024871779 -0.022175254 -334.12236 0 Loop time of 14.6693 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.117115025 -334.122358923 -334.122358923 Force two-norm initial, final = 1.13226 5.7107e-05 Force max component initial, final = 1.03324 4.01502e-05 Final line search alpha, max atom move = 1 4.01502e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.541 | 12.541 | 12.541 | 0.0 | 85.49 Neigh | 1.0083 | 1.0083 | 1.0083 | 0.0 | 6.87 Comm | 0.32335 | 0.32335 | 0.32335 | 0.0 | 2.20 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0013478 | 0.0013478 | 0.0013478 | 0.0 | 0.01 Other | | 0.7955 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46080 ave 46080 max 46080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46080 Ave neighs/atom = 397.241 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 : 822720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822720 -334.25756 -334.25756 -167.95565 285.60285 110.95608 -900.42588 -334.25756 0 822800 -334.26324 -334.26324 10.258459 10.739471 -5.1894473 25.225354 -334.26324 0 822900 -334.26341 -334.26341 -1.7958517 -1.5624821 2.8283328 -6.6534057 -334.26341 0 823000 -334.26341 -334.26341 -0.12970508 1.0284008 -1.7696943 0.35217824 -334.26341 0 823100 -334.26341 -334.26341 -0.37525595 -0.85764652 -0.75603995 0.48791863 -334.26341 0 823200 -334.26341 -334.26341 -0.27442095 -0.45216397 -0.25797486 -0.11312401 -334.26341 0 823300 -334.26341 -334.26341 0.032806527 0.048547515 0.059185631 -0.009313564 -334.26341 0 823400 -334.26341 -334.26341 0.0020245659 -0.002307638 0.00029637655 0.0080849592 -334.26341 0 823500 -334.26341 -334.26341 2.1138739e-08 2.9252298e-08 -5.4775579e-09 3.9641478e-08 -334.26341 0 823600 -334.26341 -334.26341 -1.3362742e-08 -4.8205606e-08 8.7867066e-10 7.2387097e-09 -334.26341 0 823700 -334.26341 -334.26341 1.3203326e-09 -1.7480371e-09 -7.6402508e-10 6.47306e-09 -334.26341 0 823710 -334.26341 -334.26341 2.9750419e-09 1.5567326e-09 4.4336433e-09 2.9347498e-09 -334.26341 0 Loop time of 28.8465 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 = -334.257556954 -334.263413118 -334.263413118 Force two-norm initial, final = 1.178 8.93307e-12 Force max component initial, final = 1.0764 5.29868e-12 Final line search alpha, max atom move = 1 5.29868e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.612 | 25.612 | 25.612 | 0.0 | 88.79 Neigh | 0.7786 | 0.7786 | 0.7786 | 0.0 | 2.70 Comm | 0.67554 | 0.67554 | 0.67554 | 0.0 | 2.34 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.00 Modify | 0.023135 | 0.023135 | 0.023135 | 0.0 | 0.08 Other | | 1.757 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46156 ave 46156 max 46156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46156 Ave neighs/atom = 397.897 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 : 823710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823710 -334.40271 -334.40271 -190.75776 233.07699 134.79876 -940.14904 -334.40271 0 823800 -334.40891 -334.40891 9.43904 8.0063636 2.7736882 17.537068 -334.40891 0 823900 -334.409 -334.409 0.43392962 0.87909277 0.63276525 -0.21006917 -334.409 0 824000 -334.409 -334.409 0.48647982 0.53796554 1.4661704 -0.54469651 -334.409 0 824100 -334.409 -334.409 -0.24349154 -0.48029121 0.40927564 -0.65945907 -334.409 0 824200 -334.409 -334.409 -0.054531286 -0.067806908 -0.018300579 -0.077486373 -334.409 0 824300 -334.409 -334.409 -0.0058457114 0.011147066 -0.006350467 -0.022333734 -334.409 0 824400 -334.409 -334.409 -0.00093264909 0.00090952803 -0.0012030809 -0.0025043945 -334.409 0 824415 -334.409 -334.409 6.3363791e-07 -5.5807977e-05 1.4723375e-05 4.2985516e-05 -334.409 0 Loop time of 20.792 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 = -334.402709501 -334.409004467 -334.409004467 Force two-norm initial, final = 1.21073 4.66048e-07 Force max component initial, final = 1.12354 9.49513e-08 Final line search alpha, max atom move = 1 9.49513e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.721 | 18.721 | 18.721 | 0.0 | 90.04 Neigh | 0.86887 | 0.86887 | 0.86887 | 0.0 | 4.18 Comm | 0.29317 | 0.29317 | 0.29317 | 0.0 | 1.41 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0019825 | 0.0019825 | 0.0019825 | 0.0 | 0.01 Other | | 0.907 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46213 ave 46213 max 46213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46213 Ave neighs/atom = 398.388 Neighbor list builds = 97 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 : 824415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824415 -334.54654 -334.54654 -174.98364 205.8562 171.87045 -902.67758 -334.54654 0 824500 -334.55251 -334.55251 -4.9851779 3.9486028 -63.013563 44.109427 -334.55251 0 824600 -334.55261 -334.55261 -2.2253953 -0.24388807 0.28805278 -6.7203505 -334.55261 0 824700 -334.55261 -334.55261 -0.84249253 -3.078042 -0.25488571 0.80545015 -334.55261 0 824800 -334.55261 -334.55261 0.0074223166 -0.11453295 0.034132151 0.10266775 -334.55261 0 824900 -334.55261 -334.55261 0.12986424 -0.11420381 0.055995658 0.44780085 -334.55261 0 825000 -334.55261 -334.55261 -0.018841255 -0.0024600654 -0.050738278 -0.0033254217 -334.55261 0 825014 -334.55261 -334.55261 0.0074548892 0.017408009 -0.023989419 0.028946078 -334.55261 0 Loop time of 18.0702 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 = -334.546542944 -334.552613234 -334.552613234 Force two-norm initial, final = 1.16682 5.92691e-05 Force max component initial, final = 1.07841 3.45906e-05 Final line search alpha, max atom move = 1 3.45906e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.66 | 15.66 | 15.66 | 0.0 | 86.66 Neigh | 0.96746 | 0.96746 | 0.96746 | 0.0 | 5.35 Comm | 0.57157 | 0.57157 | 0.57157 | 0.0 | 3.16 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.0017352 | 0.0017352 | 0.0017352 | 0.0 | 0.01 Other | | 0.8688 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46221 ave 46221 max 46221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46221 Ave neighs/atom = 398.457 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 : 825014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825014 -334.6818 -334.6818 -169.99084 122.42747 203.31267 -835.71267 -334.6818 0 825100 -334.68707 -334.68707 -49.564186 -16.339973 -64.093136 -68.259449 -334.68707 0 825200 -334.68715 -334.68715 0.37240077 -3.2049227 1.3505056 2.9716194 -334.68715 0 825300 -334.68715 -334.68715 0.38245055 -0.26799599 1.1330137 0.28233397 -334.68715 0 825400 -334.68715 -334.68715 -0.3359068 -0.38700403 -0.38948889 -0.23122747 -334.68715 0 825476 -334.68715 -334.68715 -0.0064060893 -0.0019766029 -0.0018953108 -0.015346354 -334.68715 0 Loop time of 13.78 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 = -334.681798884 -334.687149092 -334.687149092 Force two-norm initial, final = 1.07715 2.15684e-05 Force max component initial, final = 0.998128 1.83336e-05 Final line search alpha, max atom move = 1 1.83336e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.801 | 11.801 | 11.801 | 0.0 | 85.64 Neigh | 1.0141 | 1.0141 | 1.0141 | 0.0 | 7.36 Comm | 0.26275 | 0.26275 | 0.26275 | 0.0 | 1.91 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.01 Other | | 0.7006 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46018 ave 46018 max 46018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46018 Ave neighs/atom = 396.707 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 : 825476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825476 -334.80101 -334.80101 -151.32878 26.775112 242.40287 -723.16431 -334.80101 0 825500 -334.80445 -334.80445 97.099227 196.24544 36.408681 58.643558 -334.80445 0 825600 -334.80514 -334.80514 -0.23010038 -1.311365 -0.041370485 0.66243436 -334.80514 0 825700 -334.80515 -334.80515 -0.86629125 -0.90115043 -0.65994875 -1.0377746 -334.80515 0 825800 -334.80515 -334.80515 1.1298879 2.2392327 1.4415109 -0.29107987 -334.80515 0 825900 -334.80515 -334.80515 -0.029709486 -0.01193922 -0.11494606 0.03775682 -334.80515 0 826000 -334.80515 -334.80515 -0.0028481102 -0.0069809991 -0.00025196816 -0.0013113634 -334.80515 0 826100 -334.80515 -334.80515 -5.8680637e-06 5.0794575e-06 -0.00014772618 0.00012504254 -334.80515 0 826200 -334.80515 -334.80515 -4.8860379e-07 9.7099043e-07 6.0829353e-07 -3.0450953e-06 -334.80515 0 826300 -334.80515 -334.80515 5.8867449e-09 5.5235283e-08 -7.242538e-08 3.4850332e-08 -334.80515 0 826301 -334.80515 -334.80515 1.8256919e-08 2.5548129e-08 2.336682e-08 5.8558089e-09 -334.80515 0 Loop time of 23.9007 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 = -334.801013174 -334.805150662 -334.805150662 Force two-norm initial, final = 0.945873 4.40727e-11 Force max component initial, final = 0.86348 3.0496e-11 Final line search alpha, max atom move = 1 3.0496e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.466 | 21.466 | 21.466 | 0.0 | 89.81 Neigh | 0.73286 | 0.73286 | 0.73286 | 0.0 | 3.07 Comm | 0.42631 | 0.42631 | 0.42631 | 0.0 | 1.78 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.0020556 | 0.0020556 | 0.0020556 | 0.0 | 0.01 Other | | 1.273 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46026 ave 46026 max 46026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46026 Ave neighs/atom = 396.776 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 : 826301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826301 -334.89723 -334.89723 -114.58519 -66.649905 296.26975 -573.37541 -334.89723 0 826400 -334.89988 -334.89988 8.4151805 26.628361 17.00599 -18.388809 -334.89988 0 826500 -334.89993 -334.89993 0.05187399 0.35272743 -0.016103109 -0.18100235 -334.89993 0 826600 -334.89993 -334.89993 -0.78305646 0.19926137 -1.9123838 -0.63604692 -334.89993 0 826700 -334.89993 -334.89993 0.40809683 0.24968743 0.56470291 0.40990014 -334.89993 0 826800 -334.89993 -334.89993 -0.050315014 -0.017579465 -0.10953261 -0.023832963 -334.89993 0 826900 -334.89993 -334.89993 -0.00039410455 -0.00070326076 -0.00066352455 0.00018447167 -334.89993 0 827000 -334.89993 -334.89993 -5.5552761e-06 -4.9620649e-06 -5.4929418e-06 -6.2108216e-06 -334.89993 0 827051 -334.89993 -334.89993 2.4617795e-08 4.9746797e-07 6.1755102e-07 -1.0411656e-06 -334.89993 0 Loop time of 22.0829 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 = -334.8972293 -334.89993108 -334.89993108 Force two-norm initial, final = 0.800905 1.66007e-09 Force max component initial, final = 0.684474 1.24317e-09 Final line search alpha, max atom move = 1 1.24317e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.741 | 19.741 | 19.741 | 0.0 | 89.40 Neigh | 0.82527 | 0.82527 | 0.82527 | 0.0 | 3.74 Comm | 0.40969 | 0.40969 | 0.40969 | 0.0 | 1.86 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0019741 | 0.0019741 | 0.0019741 | 0.0 | 0.01 Other | | 1.104 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46002 ave 46002 max 46002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46002 Ave neighs/atom = 396.569 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 : 827051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827051 -334.96553 -334.96553 -74.25183 -157.54031 333.57613 -398.79131 -334.96553 0 827100 -334.96689 -334.96689 -1.3332377 -2.6793546 -4.4740061 3.1536475 -334.96689 0 827200 -334.96693 -334.96693 0.88474159 -0.68828144 -1.5040646 4.8465708 -334.96693 0 827300 -334.96693 -334.96693 0.068237887 0.1355327 0.0050058779 0.064175082 -334.96693 0 827400 -334.96693 -334.96693 0.073399132 0.0639684 0.053032441 0.10319656 -334.96693 0 827500 -334.96693 -334.96693 0.00058747939 -0.0010344979 0.0010250787 0.0017718573 -334.96693 0 827600 -334.96693 -334.96693 -0.00022411026 -8.950731e-05 -0.00046252075 -0.00012030273 -334.96693 0 827700 -334.96693 -334.96693 -2.8775318e-06 -3.2325961e-06 -2.2150557e-06 -3.1849437e-06 -334.96693 0 827738 -334.96693 -334.96693 1.4244405e-06 2.8882643e-06 3.4327789e-06 -2.0477218e-06 -334.96693 0 Loop time of 19.8545 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 = -334.965526974 -334.966932569 -334.966932569 Force two-norm initial, final = 0.664379 7.54243e-09 Force max component initial, final = 0.475984 4.09558e-09 Final line search alpha, max atom move = 1 4.09558e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.271 | 18.271 | 18.271 | 0.0 | 92.02 Neigh | 0.40532 | 0.40532 | 0.40532 | 0.0 | 2.04 Comm | 0.39097 | 0.39097 | 0.39097 | 0.0 | 1.97 Output | 0.02072 | 0.02072 | 0.02072 | 0.0 | 0.10 Modify | 0.0016401 | 0.0016401 | 0.0016401 | 0.0 | 0.01 Other | | 0.7653 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46039 ave 46039 max 46039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46039 Ave neighs/atom = 396.888 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 : 827738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827738 -335.0042 -335.0042 -42.572521 -261.93565 358.78649 -224.5684 -335.0042 0 827800 -335.00473 -335.00473 1.4022258 -0.38482986 4.4421846 0.14932264 -335.00473 0 827900 -335.00475 -335.00475 -0.13500321 -0.23593277 -0.070244742 -0.09883213 -335.00475 0 828000 -335.00475 -335.00475 0.075373951 0.1525659 -0.044726192 0.11828215 -335.00475 0 828100 -335.00475 -335.00475 -0.012164524 -0.020770449 -0.012600771 -0.0031223515 -335.00475 0 828200 -335.00475 -335.00475 -0.0022439966 -0.016997202 -0.0055169339 0.015782146 -335.00475 0 828300 -335.00475 -335.00475 -0.00022825501 -0.0003003334 -0.00026933616 -0.00011509546 -335.00475 0 828400 -335.00475 -335.00475 -1.0730027e-05 -8.6876664e-05 4.3182093e-06 5.0368374e-05 -335.00475 0 828500 -335.00475 -335.00475 1.5112854e-08 1.4819724e-07 1.5506574e-07 -2.5792441e-07 -335.00475 0 828533 -335.00475 -335.00475 -5.6435541e-09 -5.1039838e-08 4.2459807e-08 -8.3506315e-09 -335.00475 0 Loop time of 22.7315 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 = -335.004195498 -335.004746936 -335.004746936 Force two-norm initial, final = 0.599831 9.44841e-11 Force max component initial, final = 0.428192 6.09254e-11 Final line search alpha, max atom move = 1 6.09254e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.703 | 20.703 | 20.703 | 0.0 | 91.08 Neigh | 0.34049 | 0.34049 | 0.34049 | 0.0 | 1.50 Comm | 0.58209 | 0.58209 | 0.58209 | 0.0 | 2.56 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0018487 | 0.0018487 | 0.0018487 | 0.0 | 0.01 Other | | 1.104 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46075 ave 46075 max 46075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46075 Ave neighs/atom = 397.198 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 : 828533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828533 -335.01491 -335.01491 -9.1373141 -340.0052 371.68764 -59.094383 -335.01491 0 828600 -335.0151 -335.0151 4.6970045 0.84588218 4.6753519 8.5697794 -335.0151 0 828700 -335.01511 -335.01511 -0.71199816 1.0289377 -1.4931099 -1.6718223 -335.01511 0 828800 -335.01511 -335.01511 -0.17649481 -0.87131591 -0.049789919 0.39162139 -335.01511 0 828900 -335.01511 -335.01511 -0.289819 -0.17403992 -0.25641022 -0.43900686 -335.01511 0 829000 -335.01511 -335.01511 -0.067918346 -0.16608144 -0.01657693 -0.021096665 -335.01511 0 829100 -335.01511 -335.01511 -0.0022642517 -0.0042157273 0.0020129903 -0.0045900181 -335.01511 0 829200 -335.01511 -335.01511 3.2157662e-06 4.0609813e-06 7.5848745e-06 -1.9985573e-06 -335.01511 0 829300 -335.01511 -335.01511 1.0784357e-06 2.2657793e-06 2.6058242e-06 -1.6362964e-06 -335.01511 0 829389 -335.01511 -335.01511 -8.4930138e-09 6.7587499e-09 -1.2375305e-08 -1.9862486e-08 -335.01511 0 Loop time of 24.1747 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 = -335.014909599 -335.015106663 -335.015106663 Force two-norm initial, final = 0.605871 2.97716e-11 Force max component initial, final = 0.443563 2.37041e-11 Final line search alpha, max atom move = 1 2.37041e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.435 | 22.435 | 22.435 | 0.0 | 92.80 Neigh | 0.23775 | 0.23775 | 0.23775 | 0.0 | 0.98 Comm | 0.32424 | 0.32424 | 0.32424 | 0.0 | 1.34 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.001967 | 0.001967 | 0.001967 | 0.0 | 0.01 Other | | 1.175 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45883 ave 45883 max 45883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45883 Ave neighs/atom = 395.543 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829389 -335.0022 -335.0022 12.751044 -401.7211 364.91337 75.060859 -335.0022 0 829400 -335.00241 -335.00241 15.072366 22.94772 -7.8166703 30.086048 -335.00241 0 829500 -335.00243 -335.00243 0.0082769304 -0.027101112 0.066319869 -0.014387965 -335.00243 0 829600 -335.00243 -335.00243 -0.019903224 0.0014272334 -0.014767358 -0.046369548 -335.00243 0 829700 -335.00243 -335.00243 0.008235585 0.021091797 -0.0090410694 0.012656028 -335.00243 0 829800 -335.00243 -335.00243 -9.2830585e-06 3.1537055e-05 -0.0001035935 4.4207266e-05 -335.00243 0 829900 -335.00243 -335.00243 -2.4332102e-09 2.3542638e-08 -3.5978991e-08 5.1367228e-09 -335.00243 0 829969 -335.00243 -335.00243 -3.1899758e-09 4.2063825e-09 -4.5538486e-09 -9.2224613e-09 -335.00243 0 Loop time of 16.4281 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 = -335.002196088 -335.002426736 -335.002426736 Force two-norm initial, final = 0.654519 1.54703e-11 Force max component initial, final = 0.479399 1.10054e-11 Final line search alpha, max atom move = 1 1.10054e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.112 | 15.112 | 15.112 | 0.0 | 91.99 Neigh | 0.13436 | 0.13436 | 0.13436 | 0.0 | 0.82 Comm | 0.29718 | 0.29718 | 0.29718 | 0.0 | 1.81 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.017733 | 0.017733 | 0.017733 | 0.0 | 0.11 Other | | 0.8665 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45880 ave 45880 max 45880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45880 Ave neighs/atom = 395.517 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 : 829969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829969 -334.97274 -334.97274 30.302498 -425.71766 342.91083 173.71433 -334.97274 0 830000 -334.97314 -334.97314 1.1527088 -0.28980379 0.10183157 3.6460986 -334.97314 0 830100 -334.97316 -334.97316 0.54128546 0.37922413 0.40691157 0.83772067 -334.97316 0 830200 -334.97316 -334.97316 -0.59102908 -0.88445119 -1.1431616 0.25452554 -334.97316 0 830300 -334.97316 -334.97316 0.0092013773 -0.0027441258 0.0010298642 0.029318393 -334.97316 0 830391 -334.97316 -334.97316 5.6125086e-05 5.2651143e-05 0.00014315539 -2.7431276e-05 -334.97316 0 Loop time of 12.2174 on 1 procs for 422 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.972741408 -334.973163248 -334.973163248 Force two-norm initial, final = 0.687501 9.89847e-07 Force max component initial, final = 0.508044 2.06936e-07 Final line search alpha, max atom move = 1 2.06936e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.963 | 10.963 | 10.963 | 0.0 | 89.73 Neigh | 0.38791 | 0.38791 | 0.38791 | 0.0 | 3.18 Comm | 0.23431 | 0.23431 | 0.23431 | 0.0 | 1.92 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.01 Other | | 0.6309 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45639 ave 45639 max 45639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45639 Ave neighs/atom = 393.44 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 : 830391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830391 -334.93381 -334.93381 45.960618 -395.11713 313.93941 219.05957 -334.93381 0 830400 -334.93429 -334.93429 -18.237009 -21.803479 -0.87864884 -32.0289 -334.93429 0 830500 -334.93438 -334.93438 -0.35212767 0.20119091 -1.8638678 0.60629387 -334.93438 0 830600 -334.93438 -334.93438 -0.14919499 0.22545392 -0.57453537 -0.098503523 -334.93438 0 830700 -334.93438 -334.93438 0.32161488 0.54956844 0.30102021 0.11425598 -334.93438 0 830800 -334.93438 -334.93438 0.056806723 0.041256203 0.1638969 -0.034732939 -334.93438 0 830900 -334.93438 -334.93438 0.00057228737 -0.0087560223 0.0048863269 0.0055865576 -334.93438 0 831000 -334.93438 -334.93438 -0.00071600206 -0.00097031574 -0.00022965818 -0.00094803225 -334.93438 0 831086 -334.93438 -334.93438 -6.4470766e-05 -0.000148953 -4.2308971e-05 -2.1503222e-06 -334.93438 0 Loop time of 19.9305 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 = -334.933813274 -334.934383029 -334.934383029 Force two-norm initial, final = 0.662013 2.69001e-07 Force max component initial, final = 0.471544 1.77844e-07 Final line search alpha, max atom move = 1 1.77844e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.308 | 18.308 | 18.308 | 0.0 | 91.86 Neigh | 0.28898 | 0.28898 | 0.28898 | 0.0 | 1.45 Comm | 0.35109 | 0.35109 | 0.35109 | 0.0 | 1.76 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.0019193 | 0.0019193 | 0.0019193 | 0.0 | 0.01 Other | | 0.9804 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45639 ave 45639 max 45639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45639 Ave neighs/atom = 393.44 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 : 831086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831086 -334.89231 -334.89231 52.871142 -354.29174 273.56547 239.3397 -334.89231 0 831100 -334.8928 -334.8928 -29.691838 -46.105923 11.737422 -54.707013 -334.8928 0 831200 -334.89291 -334.89291 -1.9013718 -1.8423037 4.0353334 -7.8971451 -334.89291 0 831300 -334.89291 -334.89291 0.27873453 0.55881778 0.36861194 -0.091226126 -334.89291 0 831400 -334.89291 -334.89291 0.35668264 1.0595778 0.52981093 -0.51934084 -334.89291 0 831500 -334.89291 -334.89291 -0.020359881 0.028734389 -0.03380467 -0.056009361 -334.89291 0 831600 -334.89291 -334.89291 -5.514975e-06 -7.8032928e-05 2.1696018e-05 3.9791984e-05 -334.89291 0 831700 -334.89291 -334.89291 -2.2877192e-08 -1.2496501e-07 -1.8838373e-07 2.4471716e-07 -334.89291 0 831800 -334.89291 -334.89291 7.8630117e-09 2.497151e-09 2.1407511e-08 -3.1562731e-10 -334.89291 0 831881 -334.89291 -334.89291 7.9208464e-10 -1.5449218e-09 -8.0076936e-10 4.7219451e-09 -334.89291 0 Loop time of 22.9064 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 = -334.892310878 -334.892907547 -334.892907547 Force two-norm initial, final = 0.612609 6.34972e-12 Force max component initial, final = 0.422851 5.63524e-12 Final line search alpha, max atom move = 1 5.63524e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.238 | 21.238 | 21.238 | 0.0 | 92.72 Neigh | 0.39706 | 0.39706 | 0.39706 | 0.0 | 1.73 Comm | 0.36118 | 0.36118 | 0.36118 | 0.0 | 1.58 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.02248 | 0.02248 | 0.02248 | 0.0 | 0.10 Other | | 0.8869 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45650 ave 45650 max 45650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45650 Ave neighs/atom = 393.534 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 : 831881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831881 -334.85373 -334.85373 49.715051 -310.55172 221.13853 238.55835 -334.85373 0 831900 -334.85419 -334.85419 -4.6843765 4.7183416 -7.2365524 -11.534919 -334.85419 0 832000 -334.85424 -334.85424 0.16703861 -0.053940307 0.0037143343 0.55134182 -334.85424 0 832100 -334.85424 -334.85424 -0.40691491 -0.50004841 -0.42437648 -0.29631984 -334.85424 0 832200 -334.85424 -334.85424 -0.61091937 -0.38744045 -0.89371974 -0.55159791 -334.85424 0 832300 -334.85424 -334.85424 -0.23299537 -0.10025832 -0.26808607 -0.33064172 -334.85424 0 832400 -334.85424 -334.85424 -0.0023787887 -0.0027404556 -0.0024077605 -0.00198815 -334.85424 0 832500 -334.85424 -334.85424 -9.2324157e-05 -4.1416632e-05 -0.00014319331 -9.2362528e-05 -334.85424 0 832600 -334.85424 -334.85424 3.0640747e-08 3.7460654e-05 3.1821107e-05 -6.9189839e-05 -334.85424 0 832700 -334.85424 -334.85424 2.2458162e-08 1.2676203e-07 -1.0207317e-07 4.2685624e-08 -334.85424 0 832776 -334.85424 -334.85424 1.3992644e-10 6.4146519e-09 -5.3237132e-09 -6.7115934e-10 -334.85424 0 Loop time of 25.3471 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 = -334.853734251 -334.854242598 -334.854242598 Force two-norm initial, final = 0.543409 1.06588e-11 Force max component initial, final = 0.370673 7.65914e-12 Final line search alpha, max atom move = 1 7.65914e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.323 | 23.323 | 23.323 | 0.0 | 92.01 Neigh | 0.32005 | 0.32005 | 0.32005 | 0.0 | 1.26 Comm | 0.38983 | 0.38983 | 0.38983 | 0.0 | 1.54 Output | 0.020772 | 0.020772 | 0.020772 | 0.0 | 0.08 Modify | 0.03881 | 0.03881 | 0.03881 | 0.0 | 0.15 Other | | 1.255 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45632 ave 45632 max 45632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45632 Ave neighs/atom = 393.379 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 : 832776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832776 -334.82258 -334.82258 25.232542 -254.64878 160.82889 169.51751 -334.82258 0 832800 -334.82286 -334.82286 -2.7217794 -2.652461 -2.8676491 -2.6452282 -334.82286 0 832900 -334.82288 -334.82288 -0.32924304 -1.1429811 0.55615678 -0.40090485 -334.82288 0 833000 -334.82288 -334.82288 0.22555425 0.15421597 0.22583578 0.296611 -334.82288 0 833100 -334.82288 -334.82288 -0.01158863 -0.2388709 0.15410843 0.049996581 -334.82288 0 833200 -334.82288 -334.82288 -0.0044157041 -0.0029959835 -0.005284758 -0.0049663707 -334.82288 0 833217 -334.82288 -334.82288 0.00076664865 -0.0032114629 -0.0021509162 0.007662325 -334.82288 0 Loop time of 12.834 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 = -334.822579584 -334.822884063 -334.822884063 Force two-norm initial, final = 0.417996 1.41114e-05 Force max component initial, final = 0.303968 9.14566e-06 Final line search alpha, max atom move = 1 9.14566e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.54 | 11.54 | 11.54 | 0.0 | 89.92 Neigh | 0.28659 | 0.28659 | 0.28659 | 0.0 | 2.23 Comm | 0.35875 | 0.35875 | 0.35875 | 0.0 | 2.80 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.01 Other | | 0.6473 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45644 ave 45644 max 45644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45644 Ave neighs/atom = 393.483 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 : 833217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833217 -334.80219 -334.80219 1.0294761 -187.96123 94.634848 96.414809 -334.80219 0 833300 -334.80231 -334.80231 -1.6146007 -8.0598721 -2.6090433 5.8251134 -334.80231 0 833400 -334.80231 -334.80231 0.14919095 0.0023011884 0.2174104 0.22786127 -334.80231 0 833500 -334.80231 -334.80231 0.24672327 0.1610475 0.37657526 0.20254704 -334.80231 0 833600 -334.80231 -334.80231 0.0019597476 0.016576925 0.0041963495 -0.014894032 -334.80231 0 833700 -334.80231 -334.80231 -0.0015334133 -0.001775474 -0.0017387241 -0.0010860417 -334.80231 0 833800 -334.80231 -334.80231 -3.0353874e-05 -2.3764022e-05 -1.2345871e-05 -5.4951727e-05 -334.80231 0 833829 -334.80231 -334.80231 -5.8337325e-05 -6.3787204e-05 -4.443196e-05 -6.6792809e-05 -334.80231 0 Loop time of 17.5016 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.802187677 -334.80231096 -334.80231096 Force two-norm initial, final = 0.279751 1.47728e-07 Force max component initial, final = 0.224374 7.97273e-08 Final line search alpha, max atom move = 1 7.97273e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.071 | 16.071 | 16.071 | 0.0 | 91.82 Neigh | 0.2394 | 0.2394 | 0.2394 | 0.0 | 1.37 Comm | 0.24492 | 0.24492 | 0.24492 | 0.0 | 1.40 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.001687 | 0.001687 | 0.001687 | 0.0 | 0.01 Other | | 0.9446 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7475 ave 7475 max 7475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 833829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833829 -334.79444 -334.79444 10.499261 -55.680743 37.335004 49.843521 -334.79444 0 833900 -334.79446 -334.79446 -1.2947132 1.3081296 -3.3143627 -1.8779064 -334.79446 0 834000 -334.79446 -334.79446 -0.79650552 -1.6601782 -0.22363595 -0.50570244 -334.79446 0 834100 -334.79446 -334.79446 -0.30067901 -0.8618126 0.0014765372 -0.041700981 -334.79446 0 834200 -334.79446 -334.79446 0.057788558 -0.10310603 0.17907235 0.097399354 -334.79446 0 834300 -334.79446 -334.79446 5.4992057e-06 -0.00025425283 0.0006097379 -0.00033898746 -334.79446 0 834400 -334.79446 -334.79446 -1.7734559e-07 1.4391053e-08 8.1057602e-09 -5.5453357e-07 -334.79446 0 834500 -334.79446 -334.79446 3.603021e-08 2.3620735e-08 5.391094e-08 3.0558955e-08 -334.79446 0 834600 -334.79446 -334.79446 1.0555574e-08 1.6231296e-08 8.6074179e-09 6.8280076e-09 -334.79446 0 834604 -334.79446 -334.79446 1.3363603e-10 2.7407007e-09 2.6998526e-09 -5.0396451e-09 -334.79446 0 Loop time of 21.9458 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 = -334.794439329 -334.794463261 -334.794463261 Force two-norm initial, final = 0.101451 9.53547e-12 Force max component initial, final = 0.0664677 6.01587e-12 Final line search alpha, max atom move = 1 6.01587e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.154 | 20.154 | 20.154 | 0.0 | 91.84 Neigh | 0.086086 | 0.086086 | 0.086086 | 0.0 | 0.39 Comm | 0.37782 | 0.37782 | 0.37782 | 0.0 | 1.72 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0021505 | 0.0021505 | 0.0021505 | 0.0 | 0.01 Other | | 1.325 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45668 ave 45668 max 45668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45668 Ave neighs/atom = 393.69 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834604 -334.79981 -334.79981 -16.315343 25.616465 -27.057505 -47.50499 -334.79981 0 834700 -334.79982 -334.79982 -0.25780083 0.049712435 -2.8244088 2.0012938 -334.79982 0 834800 -334.79982 -334.79982 -0.1606219 -0.61094966 -0.23791246 0.36699643 -334.79982 0 834900 -334.79982 -334.79982 -0.024042515 -0.26953478 -0.025845449 0.22325269 -334.79982 0 835000 -334.79982 -334.79982 0.026252701 0.036204969 0.030956095 0.01159704 -334.79982 0 835100 -334.79982 -334.79982 5.2099534e-07 8.6895815e-06 -9.0564841e-06 1.9298887e-06 -334.79982 0 835200 -334.79982 -334.79982 -4.3984882e-08 -5.4566475e-08 -3.7386462e-08 -4.0001707e-08 -334.79982 0 835296 -334.79982 -334.79982 2.7132981e-08 2.3756349e-08 2.0529921e-08 3.7112672e-08 -334.79982 0 Loop time of 19.6727 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.799808527 -334.799823661 -334.799823661 Force two-norm initial, final = 0.0735744 6.03076e-11 Force max component initial, final = 0.0567089 4.43034e-11 Final line search alpha, max atom move = 1 4.43034e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.446 | 18.446 | 18.446 | 0.0 | 93.76 Neigh | 0.051441 | 0.051441 | 0.051441 | 0.0 | 0.26 Comm | 0.31903 | 0.31903 | 0.31903 | 0.0 | 1.62 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.038487 | 0.038487 | 0.038487 | 0.0 | 0.20 Other | | 0.8174 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45660 ave 45660 max 45660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45660 Ave neighs/atom = 393.621 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835296 -334.81783 -334.81783 -16.737487 142.7569 -91.997463 -100.9719 -334.81783 0 835300 -334.8179 -334.8179 21.003995 -1.7214245 -26.187133 90.920541 -334.8179 0 835400 -334.81794 -334.81794 -2.678345 -3.7887791 0.24686352 -4.4931195 -334.81794 0 835500 -334.81794 -334.81794 0.80065153 0.28518846 0.53539802 1.5813681 -334.81794 0 835600 -334.81794 -334.81794 0.21905816 0.69704874 0.005753124 -0.045627385 -334.81794 0 835700 -334.81794 -334.81794 -0.078283033 -0.032035367 -0.27379627 0.070982538 -334.81794 0 835800 -334.81794 -334.81794 -0.0023925971 -0.0011193211 -0.0024753622 -0.003583108 -334.81794 0 835900 -334.81794 -334.81794 0.0001788065 0.00025240948 0.00010022284 0.00018378717 -334.81794 0 836000 -334.81794 -334.81794 5.1727283e-08 -2.0972039e-06 1.6153249e-06 6.3706087e-07 -334.81794 0 836100 -334.81794 -334.81794 -4.259355e-09 1.563578e-08 -3.2500554e-08 4.0867097e-09 -334.81794 0 836123 -334.81794 -334.81794 4.0124213e-09 -3.9857618e-09 3.3598818e-09 1.2663144e-08 -334.81794 0 Loop time of 23.8193 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 = -334.817828136 -334.817939999 -334.817939999 Force two-norm initial, final = 0.239271 1.68657e-11 Force max component initial, final = 0.170412 1.51169e-11 Final line search alpha, max atom move = 1 1.51169e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.939 | 21.939 | 21.939 | 0.0 | 92.11 Neigh | 0.47631 | 0.47631 | 0.47631 | 0.0 | 2.00 Comm | 0.34571 | 0.34571 | 0.34571 | 0.0 | 1.45 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.00 Modify | 0.0022812 | 0.0022812 | 0.0022812 | 0.0 | 0.01 Other | | 1.055 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45708 ave 45708 max 45708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45708 Ave neighs/atom = 394.034 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 : 836123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836123 -334.84677 -334.84677 -30.252969 224.07647 -156.52901 -158.30636 -334.84677 0 836200 -334.84704 -334.84704 0.61494191 0.34328858 -0.55157233 2.0531095 -334.84704 0 836300 -334.84704 -334.84704 -0.13849703 0.22501576 -0.61362458 -0.026882267 -334.84704 0 836400 -334.84704 -334.84704 -0.37096291 -0.17390642 -0.58611088 -0.35287144 -334.84704 0 836500 -334.84704 -334.84704 -0.016174205 0.21193263 0.14555623 -0.40601148 -334.84704 0 836600 -334.84704 -334.84704 0.00081741083 0.0025189509 0.0001888213 -0.00025553974 -334.84704 0 836645 -334.84704 -334.84704 -1.3208168e-05 -3.0484071e-05 0.0001150104 -0.00012415083 -334.84704 0 Loop time of 14.9818 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 = -334.846774347 -334.847044993 -334.847044993 Force two-norm initial, final = 0.382313 2.89965e-07 Force max component initial, final = 0.267477 1.48206e-07 Final line search alpha, max atom move = 1 1.48206e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.718 | 13.718 | 13.718 | 0.0 | 91.56 Neigh | 0.16406 | 0.16406 | 0.16406 | 0.0 | 1.10 Comm | 0.40426 | 0.40426 | 0.40426 | 0.0 | 2.70 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0012641 | 0.0012641 | 0.0012641 | 0.0 | 0.01 Other | | 0.6939 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45720 ave 45720 max 45720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45720 Ave neighs/atom = 394.138 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836645 -334.88375 -334.88375 -40.120513 305.10915 -210.23476 -215.23592 -334.88375 0 836700 -334.88418 -334.88418 -0.48766039 9.2131271 1.2559799 -11.932088 -334.88418 0 836800 -334.88421 -334.88421 0.60792589 -0.98392139 2.5337314 0.2739677 -334.88421 0 836900 -334.88421 -334.88421 -0.087952513 -0.0799462 -0.065926847 -0.11798449 -334.88421 0 837000 -334.88421 -334.88421 0.013589227 0.012580498 0.014934985 0.013252198 -334.88421 0 837045 -334.88421 -334.88421 -0.00031602345 -0.002117133 0.0016685641 -0.0004995014 -334.88421 0 Loop time of 11.6103 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 = -334.883751526 -334.884213715 -334.884213715 Force two-norm initial, final = 0.517711 3.47902e-06 Force max component initial, final = 0.364189 2.52623e-06 Final line search alpha, max atom move = 1 2.52623e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.45 | 10.45 | 10.45 | 0.0 | 90.00 Neigh | 0.36833 | 0.36833 | 0.36833 | 0.0 | 3.17 Comm | 0.26475 | 0.26475 | 0.26475 | 0.0 | 2.28 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.01 Other | | 0.5263 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45779 ave 45779 max 45779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45779 Ave neighs/atom = 394.647 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 : 837045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837045 -334.92451 -334.92451 -46.180488 351.85082 -263.85458 -226.5377 -334.92451 0 837100 -334.92505 -334.92505 4.5589606 2.8861593 9.2624273 1.5282953 -334.92505 0 837200 -334.92508 -334.92508 0.80237092 0.71639355 -0.14116075 1.83188 -334.92508 0 837300 -334.92508 -334.92508 0.64610871 0.6340585 0.38141018 0.92285746 -334.92508 0 837400 -334.92508 -334.92508 0.080787879 0.067837421 0.085221219 0.089304995 -334.92508 0 837500 -334.92508 -334.92508 -0.0014426386 0.010999525 0.0013994183 -0.016726859 -334.92508 0 837571 -334.92508 -334.92508 -0.002301246 -0.003050445 0.0048788495 -0.0087321423 -334.92508 0 Loop time of 15.4008 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 = -334.924506169 -334.925076807 -334.925076807 Force two-norm initial, final = 0.596975 2.03423e-05 Force max component initial, final = 0.419955 1.04232e-05 Final line search alpha, max atom move = 1 1.04232e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.552 | 13.552 | 13.552 | 0.0 | 88.00 Neigh | 0.70309 | 0.70309 | 0.70309 | 0.0 | 4.57 Comm | 0.39984 | 0.39984 | 0.39984 | 0.0 | 2.60 Output | 0.020605 | 0.020605 | 0.020605 | 0.0 | 0.13 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.01 Other | | 0.7238 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45791 ave 45791 max 45791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45791 Ave neighs/atom = 394.75 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 : 837571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837571 -334.96379 -334.96379 -47.983187 390.49586 -308.97236 -225.47306 -334.96379 0 837600 -334.96433 -334.96433 -0.4582152 -15.342181 4.4648183 9.5027172 -334.96433 0 837700 -334.96437 -334.96437 0.97814884 2.0073914 -0.7818847 1.7089398 -334.96437 0 837800 -334.96437 -334.96437 -0.076569667 0.28206949 -0.20434844 -0.30743006 -334.96437 0 837900 -334.96437 -334.96437 -0.00025111383 0.00020369823 0.00072758999 -0.0016846297 -334.96437 0 838000 -334.96437 -334.96437 -3.6851529e-07 2.8098364e-08 -7.4148827e-07 -3.9215596e-07 -334.96437 0 838007 -334.96437 -334.96437 -8.5323933e-08 3.7166046e-07 4.0292439e-07 -1.0305566e-06 -334.96437 0 Loop time of 12.619 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.963794849 -334.964371748 -334.964371748 Force two-norm initial, final = 0.657755 2.62504e-09 Force max component initial, final = 0.466048 1.23005e-09 Final line search alpha, max atom move = 1 1.23005e-09 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.178 | 11.178 | 11.178 | 0.0 | 88.58 Neigh | 0.46703 | 0.46703 | 0.46703 | 0.0 | 3.70 Comm | 0.23506 | 0.23506 | 0.23506 | 0.0 | 1.86 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.01 Other | | 0.7378 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45803 ave 45803 max 45803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45803 Ave neighs/atom = 394.853 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 : 838007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838007 -334.99469 -334.99469 -37.251765 411.42216 -339.80345 -183.37401 -334.99469 0 838100 -334.99513 -334.99513 -2.1049226 -1.3863498 -1.7628528 -3.1655653 -334.99513 0 838200 -334.99513 -334.99513 0.068254921 0.19698328 -0.37720759 0.38498907 -334.99513 0 838300 -334.99513 -334.99513 -0.0046289805 0.1690088 -0.39043757 0.20754183 -334.99513 0 838400 -334.99513 -334.99513 0.0027773113 0.0026950783 0.0017458247 0.0038910308 -334.99513 0 838500 -334.99513 -334.99513 0.0056768098 0.013624002 -0.0032558926 0.0066623197 -334.99513 0 838600 -334.99513 -334.99513 3.0123683e-06 -1.1467319e-05 1.2069709e-05 8.4347154e-06 -334.99513 0 838700 -334.99513 -334.99513 2.4548548e-07 -1.2380448e-06 2.0396393e-06 -6.5138127e-08 -334.99513 0 838800 -334.99513 -334.99513 -2.6550421e-09 -7.6494444e-09 -5.2450576e-10 2.0882377e-10 -334.99513 0 838900 -334.99513 -334.99513 -2.5279506e-09 -2.3534857e-09 -3.7881116e-09 -1.4422543e-09 -334.99513 0 838936 -334.99513 -334.99513 -1.0017311e-08 -1.9532596e-08 -7.5050828e-10 -9.7688288e-09 -334.99513 0 Loop time of 26.3159 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 = -334.994687103 -334.995132873 -334.995132873 Force two-norm initial, final = 0.676632 2.79191e-11 Force max component initial, final = 0.490991 2.32995e-11 Final line search alpha, max atom move = 1 2.32995e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.61 | 24.61 | 24.61 | 0.0 | 93.52 Neigh | 0.27859 | 0.27859 | 0.27859 | 0.0 | 1.06 Comm | 0.2371 | 0.2371 | 0.2371 | 0.0 | 0.90 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0021033 | 0.0021033 | 0.0021033 | 0.0 | 0.01 Other | | 1.188 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46051 ave 46051 max 46051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46051 Ave neighs/atom = 396.991 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 : 838936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838936 -335.01016 -335.01016 -21.694534 393.47398 -365.16373 -93.393851 -335.01016 0 839000 -335.01041 -335.01041 0.965031 -4.4273068 5.5035702 1.8188295 -335.01041 0 839100 -335.01041 -335.01041 -0.90720922 -1.2959382 -0.50866201 -0.91702742 -335.01041 0 839200 -335.01041 -335.01041 0.10445955 0.15575329 -0.08026814 0.23789351 -335.01041 0 839300 -335.01041 -335.01041 -0.0018356106 -0.048469792 0.068294707 -0.025331746 -335.01041 0 839400 -335.01041 -335.01041 -0.00059531846 0.0012284518 -0.0021021953 -0.00091221191 -335.01041 0 839500 -335.01041 -335.01041 -0.00013573181 0.0009549178 -0.0010653252 -0.000296788 -335.01041 0 839508 -335.01041 -335.01041 -2.111934e-05 -1.6297083e-07 -1.4006786e-05 -4.9188265e-05 -335.01041 0 Loop time of 16.2183 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 = -335.01015883 -335.010410455 -335.010410455 Force two-norm initial, final = 0.651166 1.12039e-07 Force max component initial, final = 0.469548 5.87003e-08 Final line search alpha, max atom move = 1 5.87003e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.962 | 14.962 | 14.962 | 0.0 | 92.25 Neigh | 0.26546 | 0.26546 | 0.26546 | 0.0 | 1.64 Comm | 0.22344 | 0.22344 | 0.22344 | 0.0 | 1.38 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.021679 | 0.021679 | 0.021679 | 0.0 | 0.13 Other | | 0.7458 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46051 ave 46051 max 46051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46051 Ave neighs/atom = 396.991 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839508 -335.00368 -335.00368 8.1616606 356.91399 -373.20957 40.780565 -335.00368 0 839600 -335.00387 -335.00387 0.0085482974 0.77535608 -0.16389683 -0.58581436 -335.00387 0 839700 -335.00387 -335.00387 -0.30028548 -0.32784325 -0.23117528 -0.34183792 -335.00387 0 839800 -335.00387 -335.00387 -0.20374108 -0.049811328 -0.081310876 -0.48010102 -335.00387 0 839900 -335.00387 -335.00387 0.065496533 -0.015063602 0.020753763 0.19079944 -335.00387 0 840000 -335.00387 -335.00387 -0.096730003 -0.098759426 -0.05725654 -0.13417404 -335.00387 0 840100 -335.00387 -335.00387 0.0088036382 -0.025085586 0.0022563436 0.049240157 -335.00387 0 840200 -335.00387 -335.00387 0.0060706705 0.0071871247 0.026112151 -0.015087264 -335.00387 0 840300 -335.00387 -335.00387 0.00043281609 9.4895367e-05 0.00075424635 0.00044930656 -335.00387 0 840400 -335.00387 -335.00387 -4.7050515e-09 3.6194091e-09 -6.4873265e-09 -1.1247237e-08 -335.00387 0 840500 -335.00387 -335.00387 -2.1496483e-08 1.6495159e-08 -3.3889785e-08 -4.7094823e-08 -335.00387 0 840571 -335.00387 -335.00387 9.9383365e-09 9.9864008e-09 8.3316376e-09 1.1496971e-08 -335.00387 0 Loop time of 29.9774 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 = -335.003678837 -335.003868709 -335.003868709 Force two-norm initial, final = 0.618527 2.14418e-11 Force max component initial, final = 0.445353 1.37192e-11 Final line search alpha, max atom move = 1 1.37192e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.893 | 27.893 | 27.893 | 0.0 | 93.05 Neigh | 0.090111 | 0.090111 | 0.090111 | 0.0 | 0.30 Comm | 0.46157 | 0.46157 | 0.46157 | 0.0 | 1.54 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.03948 | 0.03948 | 0.03948 | 0.0 | 0.13 Other | | 1.493 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46255 ave 46255 max 46255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46255 Ave neighs/atom = 398.75 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 : 840571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840571 -334.97009 -334.97009 49.546369 299.60118 -366.32833 215.36626 -334.97009 0 840600 -334.97055 -334.97055 -6.1741667 -11.066097 -8.9967529 1.5403496 -334.97055 0 840700 -334.97059 -334.97059 4.2795068 5.4351265 5.1601007 2.2432933 -334.97059 0 840800 -334.97059 -334.97059 -0.017421966 0.45120836 -0.7466882 0.24321394 -334.97059 0 840900 -334.97059 -334.97059 0.021204228 -0.23198825 0.053772775 0.24182816 -334.97059 0 841000 -334.97059 -334.97059 -0.30728155 -0.0098778576 -0.46258079 -0.44938602 -334.97059 0 841100 -334.97059 -334.97059 0.011393109 0.028600856 -0.025280228 0.030858699 -334.97059 0 841200 -334.97059 -334.97059 -0.00028297512 0.0037896291 0.0016633798 -0.0063019342 -334.97059 0 841300 -334.97059 -334.97059 5.6471778e-05 -2.7129981e-05 -0.0020985989 0.0022951443 -334.97059 0 841400 -334.97059 -334.97059 -2.2746495e-10 9.0624026e-08 -2.1382098e-08 -6.9924323e-08 -334.97059 0 841482 -334.97059 -334.97059 -9.2040065e-09 -7.6860235e-09 -8.6963171e-09 -1.1229679e-08 -334.97059 0 Loop time of 26.0097 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 = -334.97008637 -334.97058986 -334.97058986 Force two-norm initial, final = 0.625216 2.36256e-11 Force max component initial, final = 0.437146 1.33996e-11 Final line search alpha, max atom move = 1 1.33996e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.016 | 24.016 | 24.016 | 0.0 | 92.33 Neigh | 0.25588 | 0.25588 | 0.25588 | 0.0 | 0.98 Comm | 0.42763 | 0.42763 | 0.42763 | 0.0 | 1.64 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.022551 | 0.022551 | 0.022551 | 0.0 | 0.09 Other | | 1.287 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46243 ave 46243 max 46243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46243 Ave neighs/atom = 398.647 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 : 841482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841482 -334.90683 -334.90683 77.700614 193.13469 -348.69756 388.66471 -334.90683 0 841500 -334.90796 -334.90796 -41.731647 -11.232722 63.420697 -177.38292 -334.90796 0 841600 -334.90811 -334.90811 1.0402738 16.245432 -11.476306 -1.648304 -334.90811 0 841700 -334.90813 -334.90813 4.5967047 7.9401465 4.34396 1.5060076 -334.90813 0 841800 -334.90813 -334.90813 -0.34939716 0.74905957 -1.7380713 -0.059179715 -334.90813 0 841900 -334.90813 -334.90813 0.00076346962 0.044511706 0.17192738 -0.21414867 -334.90813 0 842000 -334.90813 -334.90813 0.056428581 0.1416278 -0.011348034 0.03900598 -334.90813 0 842100 -334.90813 -334.90813 -6.5924129e-05 0.0010010834 -0.0013766599 0.00017780416 -334.90813 0 842130 -334.90813 -334.90813 -0.00047781239 0.0015462786 -0.00085221832 -0.0021274975 -334.90813 0 Loop time of 19.0951 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.906831835 -334.908128563 -334.908128563 Force two-norm initial, final = 0.679304 3.39482e-06 Force max component initial, final = 0.463831 2.53857e-06 Final line search alpha, max atom move = 1 2.53857e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.154 | 17.154 | 17.154 | 0.0 | 89.83 Neigh | 0.75008 | 0.75008 | 0.75008 | 0.0 | 3.93 Comm | 0.35923 | 0.35923 | 0.35923 | 0.0 | 1.88 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 0.01 Other | | 0.8299 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46204 ave 46204 max 46204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46204 Ave neighs/atom = 398.31 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 : 842130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842130 -334.81496 -334.81496 115.72843 91.187471 -319.72632 575.72415 -334.81496 0 842200 -334.81753 -334.81753 -24.056006 -23.91591 -34.594831 -13.657277 -334.81753 0 842300 -334.81757 -334.81757 -2.3869439 -3.3888094 -2.6828607 -1.0891616 -334.81757 0 842400 -334.81757 -334.81757 0.20580695 1.3839886 1.806202 -2.5727698 -334.81757 0 842500 -334.81757 -334.81757 0.19147226 0.94503996 -0.320369 -0.050254185 -334.81757 0 842600 -334.81757 -334.81757 0.041337344 0.055591406 -0.004809443 0.073230068 -334.81757 0 842700 -334.81757 -334.81757 -0.0011845846 -0.0007808202 0.0047845089 -0.0075574425 -334.81757 0 842798 -334.81757 -334.81757 -0.00060435061 -0.0013198022 -0.00032381297 -0.00016943666 -334.81757 0 Loop time of 19.8823 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 = -334.814958643 -334.817570274 -334.817570274 Force two-norm initial, final = 0.819886 1.67633e-06 Force max component initial, final = 0.687137 1.57538e-06 Final line search alpha, max atom move = 1 1.57538e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.259 | 17.259 | 17.259 | 0.0 | 86.81 Neigh | 0.96429 | 0.96429 | 0.96429 | 0.0 | 4.85 Comm | 0.32215 | 0.32215 | 0.32215 | 0.0 | 1.62 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0016325 | 0.0016325 | 0.0016325 | 0.0 | 0.01 Other | | 1.335 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46190 ave 46190 max 46190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46190 Ave neighs/atom = 398.19 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 : 842798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842798 -334.69896 -334.69896 139.01265 -26.438524 -280.00202 723.47848 -334.69896 0 842800 -334.69931 -334.69931 141.86199 174.00483 234.63845 16.942691 -334.69931 0 842900 -334.70297 -334.70297 -7.6423544 -13.234575 -8.6422129 -1.0502758 -334.70297 0 843000 -334.703 -334.703 -0.28988751 0.063548749 -1.4637136 0.53050234 -334.703 0 843100 -334.703 -334.703 0.37297874 0.034127701 0.9163137 0.16849481 -334.703 0 843200 -334.703 -334.703 0.17680371 0.17835674 0.35690217 -0.0048477851 -334.703 0 843300 -334.703 -334.703 -0.0027914263 -0.011007007 0.089124224 -0.086491496 -334.703 0 843341 -334.703 -334.703 0.029824366 0.057616791 0.01309077 0.018765537 -334.703 0 Loop time of 15.9406 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 = -334.698959693 -334.702999091 -334.702999091 Force two-norm initial, final = 0.963234 8.41009e-05 Force max component initial, final = 0.863623 6.87962e-05 Final line search alpha, max atom move = 1 6.87962e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.319 | 14.319 | 14.319 | 0.0 | 89.83 Neigh | 0.68542 | 0.68542 | 0.68542 | 0.0 | 4.30 Comm | 0.24723 | 0.24723 | 0.24723 | 0.0 | 1.55 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.021688 | 0.021688 | 0.021688 | 0.0 | 0.14 Other | | 0.6666 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46182 ave 46182 max 46182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46182 Ave neighs/atom = 398.121 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 : 843341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843341 -334.56541 -334.56541 165.16204 -127.09547 -240.04315 862.62473 -334.56541 0 843400 -334.57062 -334.57062 -10.599348 -82.598776 -68.985973 119.7867 -334.57062 0 843500 -334.5708 -334.5708 -5.8355061 -5.8781476 -2.8123638 -8.8160068 -334.5708 0 843600 -334.57082 -334.57082 2.6279816 -2.1707906 4.5905397 5.4641959 -334.57082 0 843700 -334.57083 -334.57083 0.018125784 -0.0031278954 -0.031900247 0.089405495 -334.57083 0 843800 -334.57083 -334.57083 -0.23428711 -0.19065671 -0.27521044 -0.23699417 -334.57083 0 843900 -334.57083 -334.57083 -0.084418032 -0.10069403 -0.098501875 -0.054058194 -334.57083 0 844000 -334.57083 -334.57083 -0.13525307 -0.16435461 -0.20685019 -0.034554417 -334.57083 0 844100 -334.57083 -334.57083 -0.0046946437 0.017372558 -0.020416705 -0.011039784 -334.57083 0 844200 -334.57083 -334.57083 0.0069866655 0.0033030791 0.0053322404 0.012324677 -334.57083 0 844300 -334.57083 -334.57083 -4.130934e-05 -5.947166e-05 -0.00010218739 3.7731026e-05 -334.57083 0 844338 -334.57083 -334.57083 -4.4790265e-06 -4.9433342e-05 2.1528395e-05 1.4467868e-05 -334.57083 0 Loop time of 30.0981 on 1 procs for 997 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.565407638 -334.570825678 -334.570825678 Force two-norm initial, final = 1.12261 8.35793e-08 Force max component initial, final = 1.02993 5.90449e-08 Final line search alpha, max atom move = 1 5.90449e-08 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.294 | 26.294 | 26.294 | 0.0 | 87.36 Neigh | 1.8579 | 1.8579 | 1.8579 | 0.0 | 6.17 Comm | 0.76235 | 0.76235 | 0.76235 | 0.0 | 2.53 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.0027997 | 0.0027997 | 0.0027997 | 0.0 | 0.01 Other | | 1.18 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46340 ave 46340 max 46340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46340 Ave neighs/atom = 399.483 Neighbor list builds = 205 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844338 -334.42204 -334.42204 173.50315 -221.05411 -202.22236 943.78593 -334.42204 0 844400 -334.42817 -334.42817 6.5935506 6.7497058 9.6300069 3.4009392 -334.42817 0 844500 -334.42835 -334.42835 -3.865035 -3.6758409 -3.7996488 -4.1196153 -334.42835 0 844600 -334.42835 -334.42835 0.054827908 -1.0879849 0.5429654 0.70950318 -334.42835 0 844700 -334.42835 -334.42835 -0.0081010692 0.0081588706 -0.010746705 -0.021715373 -334.42835 0 844800 -334.42835 -334.42835 0.00029516421 0.00060766456 0.00052303528 -0.0002452072 -334.42835 0 844900 -334.42835 -334.42835 1.2545306e-06 1.7728006e-05 -1.8618517e-05 4.6541027e-06 -334.42835 0 845000 -334.42835 -334.42835 6.7650615e-09 -6.1851422e-08 1.0881907e-07 -2.6672462e-08 -334.42835 0 845100 -334.42835 -334.42835 4.1762722e-08 2.6277167e-08 4.6791081e-08 5.2219917e-08 -334.42835 0 845200 -334.42835 -334.42835 1.2903953e-08 -5.8331315e-09 4.1651666e-08 2.8933235e-09 -334.42835 0 845257 -334.42835 -334.42835 -6.0675965e-09 4.7020336e-09 4.5420383e-09 -2.7446861e-08 -334.42835 0 Loop time of 26.8546 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 = -334.422044071 -334.428352787 -334.428352787 Force two-norm initial, final = 1.22874 3.78963e-11 Force max component initial, final = 1.12711 3.27694e-11 Final line search alpha, max atom move = 1 3.27694e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.112 | 24.112 | 24.112 | 0.0 | 89.79 Neigh | 0.63827 | 0.63827 | 0.63827 | 0.0 | 2.38 Comm | 0.48979 | 0.48979 | 0.48979 | 0.0 | 1.82 Output | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.00 Modify | 0.022935 | 0.022935 | 0.022935 | 0.0 | 0.09 Other | | 1.591 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46300 ave 46300 max 46300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46300 Ave neighs/atom = 399.138 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 : 845257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845257 -334.27628 -334.27628 191.17322 -256.80083 -159.37074 989.69123 -334.27628 0 845300 -334.2825 -334.2825 30.662373 78.196415 21.950052 -8.1593489 -334.2825 0 845400 -334.28287 -334.28287 3.0960375 -3.3142222 7.4504145 5.1519202 -334.28287 0 845500 -334.28288 -334.28288 0.38468538 0.069655353 1.297607 -0.21320624 -334.28288 0 845600 -334.28288 -334.28288 0.29208262 -0.62889477 0.55083661 0.95430602 -334.28288 0 845700 -334.28288 -334.28288 -0.20523164 -0.16299821 -0.3701867 -0.082510011 -334.28288 0 845800 -334.28288 -334.28288 -0.037614542 -0.076975194 -0.028542319 -0.0073261148 -334.28288 0 845900 -334.28288 -334.28288 -0.00085571889 -0.00080723989 -0.0037889958 0.002029079 -334.28288 0 845915 -334.28288 -334.28288 0.0045574126 0.012353588 0.0025931243 -0.0012744746 -334.28288 0 Loop time of 19.354 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 = -334.276276211 -334.282878174 -334.282878174 Force two-norm initial, final = 1.28324 1.56206e-05 Force max component initial, final = 1.18225 1.47652e-05 Final line search alpha, max atom move = 1 1.47652e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.77 | 17.77 | 17.77 | 0.0 | 91.81 Neigh | 0.51796 | 0.51796 | 0.51796 | 0.0 | 2.68 Comm | 0.30741 | 0.30741 | 0.30741 | 0.0 | 1.59 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.001868 | 0.001868 | 0.001868 | 0.0 | 0.01 Other | | 0.7566 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46264 ave 46264 max 46264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46264 Ave neighs/atom = 398.828 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 : 845915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845915 -334.13457 -334.13457 208.60911 -282.22166 -120.10837 1028.1574 -334.13457 0 846000 -334.14105 -334.14105 -3.7661038 5.6756567 0.6115601 -17.585528 -334.14105 0 846100 -334.14112 -334.14112 -0.19084092 0.0446192 -0.80288471 0.18574277 -334.14112 0 846200 -334.14112 -334.14112 0.38139557 1.1332415 0.37952763 -0.36858243 -334.14112 0 846300 -334.14112 -334.14112 0.13284944 0.20210397 0.13556419 0.060880162 -334.14112 0 846400 -334.14112 -334.14112 0.012008218 0.018455755 -0.025429965 0.042998865 -334.14112 0 846500 -334.14112 -334.14112 -0.0046401348 0.015779759 -0.00015783148 -0.029542332 -334.14112 0 846600 -334.14112 -334.14112 -0.0015626426 -0.0022110844 -0.011926389 0.0094495452 -334.14112 0 846700 -334.14112 -334.14112 -1.4419923e-05 0.00050285935 -0.00047906889 -6.7050233e-05 -334.14112 0 846800 -334.14112 -334.14112 -1.2628876e-06 -1.1621371e-06 -1.4897307e-06 -1.1367948e-06 -334.14112 0 846857 -334.14112 -334.14112 -4.2473825e-08 2.5622829e-08 -1.1168479e-07 -4.1359513e-08 -334.14112 0 Loop time of 27.3057 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.134573492 -334.141121532 -334.141121532 Force two-norm initial, final = 1.32622 2.10768e-10 Force max component initial, final = 1.22857 1.33497e-10 Final line search alpha, max atom move = 1 1.33497e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.345 | 24.345 | 24.345 | 0.0 | 89.16 Neigh | 0.74103 | 0.74103 | 0.74103 | 0.0 | 2.71 Comm | 0.56266 | 0.56266 | 0.56266 | 0.0 | 2.06 Output | 0.020721 | 0.020721 | 0.020721 | 0.0 | 0.08 Modify | 0.0026166 | 0.0026166 | 0.0026166 | 0.0 | 0.01 Other | | 1.634 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46204 ave 46204 max 46204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46204 Ave neighs/atom = 398.31 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 : 846857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846857 -334.14698 -334.14698 -14.33087 -4.4045084 10.04065 -48.628752 -334.14698 0 846900 -334.14699 -334.14699 0.054133482 -0.069622191 -1.3553223 1.5873449 -334.14699 0 847000 -334.14699 -334.14699 0.056014903 -0.40007589 0.14206795 0.42605265 -334.14699 0 847100 -334.14699 -334.14699 -0.16254909 -0.29726373 0.081497832 -0.27188138 -334.14699 0 847200 -334.14699 -334.14699 0.27585059 0.44193333 0.15149639 0.23412204 -334.14699 0 847300 -334.14699 -334.14699 -0.085717133 -0.058251281 -0.12271357 -0.076186548 -334.14699 0 847400 -334.14699 -334.14699 -0.0028722766 -0.0030424174 0.0010164822 -0.0065908947 -334.14699 0 847460 -334.14699 -334.14699 -9.7556508e-05 6.5043616e-05 8.7125553e-06 -0.00036642569 -334.14699 0 Loop time of 17.0851 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 = -334.146980659 -334.146993535 -334.146993535 Force two-norm initial, final = 0.061204 1.38429e-06 Force max component initial, final = 0.0581279 4.38005e-07 Final line search alpha, max atom move = 1 4.38005e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.7 | 15.7 | 15.7 | 0.0 | 91.89 Neigh | 0.011771 | 0.011771 | 0.011771 | 0.0 | 0.07 Comm | 0.40063 | 0.40063 | 0.40063 | 0.0 | 2.34 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.0016532 | 0.0016532 | 0.0016532 | 0.0 | 0.01 Other | | 0.9711 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46216 ave 46216 max 46216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46216 Ave neighs/atom = 398.414 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 : 847460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847460 -334.00922 -334.00922 194.71861 -291.77149 -87.701439 963.62875 -334.00922 0 847500 -334.01462 -334.01462 13.37077 -20.821103 48.040164 12.893248 -334.01462 0 847600 -334.01493 -334.01493 -2.1678427 -2.8275924 -1.1881112 -2.4878246 -334.01493 0 847700 -334.01493 -334.01493 0.7711011 0.44491517 -0.44616607 2.3145542 -334.01493 0 847800 -334.01493 -334.01493 -0.0076592343 -0.044933833 -0.081901334 0.10385746 -334.01493 0 847900 -334.01493 -334.01493 -0.053810604 -0.04526592 -0.070873409 -0.045292482 -334.01493 0 848000 -334.01493 -334.01493 0.00085233398 -0.0029937004 -0.009122473 0.014673175 -334.01493 0 848100 -334.01493 -334.01493 0.0039407125 0.0027539729 0.0079540924 0.0011140723 -334.01493 0 848130 -334.01493 -334.01493 -0.0035510808 -0.003907092 -0.007954952 0.0012088017 -334.01493 0 Loop time of 19.6875 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.009216445 -334.014934266 -334.014934266 Force two-norm initial, final = 1.24908 1.12939e-05 Force max component initial, final = 1.15184 9.51136e-06 Final line search alpha, max atom move = 1 9.51136e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.321 | 17.321 | 17.321 | 0.0 | 87.98 Neigh | 0.77795 | 0.77795 | 0.77795 | 0.0 | 3.95 Comm | 0.41932 | 0.41932 | 0.41932 | 0.0 | 2.13 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0018878 | 0.0018878 | 0.0018878 | 0.0 | 0.01 Other | | 1.167 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46180 ave 46180 max 46180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46180 Ave neighs/atom = 398.103 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 : 848130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848130 -333.89135 -333.89135 167.40161 -287.63696 -72.072379 861.91416 -333.89135 0 848200 -333.89576 -333.89576 -13.834551 -16.846664 -6.8023456 -17.854645 -333.89576 0 848300 -333.89589 -333.89589 -1.4875559 5.3786271 -2.8177193 -7.0235754 -333.89589 0 848400 -333.8959 -333.8959 1.2017541 2.2321332 0.9354968 0.43763242 -333.8959 0 848500 -333.8959 -333.8959 1.9936489 2.2689298 2.4011611 1.3108556 -333.8959 0 848600 -333.8959 -333.8959 0.23633735 0.16326204 0.2573908 0.2883592 -333.8959 0 848700 -333.8959 -333.8959 -0.003180737 -0.022279161 -0.0089602891 0.02169724 -333.8959 0 848800 -333.8959 -333.8959 -0.0030173354 -0.0060153335 -0.0067280929 0.0036914201 -333.8959 0 848846 -333.8959 -333.8959 -0.055394984 -0.051431379 -0.056169331 -0.058584242 -333.8959 0 Loop time of 20.7957 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.891351909 -333.895898143 -333.895898143 Force two-norm initial, final = 1.12693 0.000115132 Force max component initial, final = 1.0306 7.00394e-05 Final line search alpha, max atom move = 1 7.00394e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.509 | 18.509 | 18.509 | 0.0 | 89.00 Neigh | 0.82039 | 0.82039 | 0.82039 | 0.0 | 3.95 Comm | 0.35235 | 0.35235 | 0.35235 | 0.0 | 1.69 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.001931 | 0.001931 | 0.001931 | 0.0 | 0.01 Other | | 1.112 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46148 ave 46148 max 46148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46148 Ave neighs/atom = 397.828 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 : 848846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848846 -333.78928 -333.78928 143.30383 -263.65303 -52.855867 746.42039 -333.78928 0 848900 -333.79258 -333.79258 -3.1740985 15.030579 -32.170461 7.6175861 -333.79258 0 849000 -333.79267 -333.79267 3.4428827 2.9759514 4.6638307 2.6888662 -333.79267 0 849100 -333.79268 -333.79268 0.5742964 1.7381862 0.011851809 -0.027148751 -333.79268 0 849200 -333.79268 -333.79268 -1.537034 -1.6732814 -1.4405132 -1.4973073 -333.79268 0 849300 -333.79268 -333.79268 -0.012047954 -0.025261757 -0.011093453 0.00021134858 -333.79268 0 849400 -333.79268 -333.79268 0.00033803081 0.00019538238 -0.00029769788 0.0011164079 -333.79268 0 849500 -333.79268 -333.79268 -3.2524181e-08 2.1858466e-05 3.7975751e-06 -2.5753614e-05 -333.79268 0 849600 -333.79268 -333.79268 4.9947969e-07 5.270992e-07 3.608709e-07 6.1046897e-07 -333.79268 0 849613 -333.79268 -333.79268 -1.6154591e-07 -1.489706e-07 -1.8555857e-07 -1.5010857e-07 -333.79268 0 Loop time of 22.2326 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 = -333.789282266 -333.792676207 -333.792676207 Force two-norm initial, final = 0.98084 3.37379e-10 Force max component initial, final = 0.892759 2.2198e-10 Final line search alpha, max atom move = 1 2.2198e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.825 | 19.825 | 19.825 | 0.0 | 89.17 Neigh | 0.72167 | 0.72167 | 0.72167 | 0.0 | 3.25 Comm | 0.4579 | 0.4579 | 0.4579 | 0.0 | 2.06 Output | 0.020727 | 0.020727 | 0.020727 | 0.0 | 0.09 Modify | 0.0020504 | 0.0020504 | 0.0020504 | 0.0 | 0.01 Other | | 1.205 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46141 ave 46141 max 46141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46141 Ave neighs/atom = 397.767 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 : 849613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849613 -333.70528 -333.70528 121.0008 -223.4416 -35.860043 622.30403 -333.70528 0 849700 -333.7076 -333.7076 -0.83497004 -3.4366044 4.7280132 -3.7963189 -333.7076 0 849800 -333.7076 -333.7076 0.82871961 1.6154242 1.0988033 -0.22806863 -333.7076 0 849900 -333.7076 -333.7076 -1.5367848 -0.95552751 -1.1155122 -2.5393147 -333.7076 0 850000 -333.7076 -333.7076 0.020124651 0.0056256421 -0.019098181 0.073846491 -333.7076 0 850100 -333.7076 -333.7076 -0.0040475466 -0.0085133001 0.00023812988 -0.0038674695 -333.7076 0 850164 -333.7076 -333.7076 0.00015284919 -7.5405037e-05 -0.00018373199 0.00071768459 -333.7076 0 Loop time of 15.916 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 = -333.705279012 -333.707604764 -333.707604764 Force two-norm initial, final = 0.818147 1.17919e-06 Force max component initial, final = 0.744495 8.58527e-07 Final line search alpha, max atom move = 1 8.58527e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.601 | 14.601 | 14.601 | 0.0 | 91.74 Neigh | 0.32454 | 0.32454 | 0.32454 | 0.0 | 2.04 Comm | 0.27044 | 0.27044 | 0.27044 | 0.0 | 1.70 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.01 Other | | 0.7182 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 397.69 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 : 850164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850164 -333.64095 -333.64095 90.966987 -178.49271 -25.858386 477.25206 -333.64095 0 850200 -333.64224 -333.64224 -53.668194 -106.58834 30.770181 -85.186423 -333.64224 0 850300 -333.64231 -333.64231 4.8078394 7.9140705 4.1828234 2.3266243 -333.64231 0 850400 -333.64231 -333.64231 0.36519054 2.2151712 -0.89802863 -0.22157098 -333.64231 0 850500 -333.64231 -333.64231 0.090215294 0.15641047 0.081669001 0.032566415 -333.64231 0 850600 -333.64231 -333.64231 0.09497114 0.075140629 0.096063888 0.1137089 -333.64231 0 850700 -333.64231 -333.64231 -0.001470788 -0.0016540446 -0.0017671744 -0.00099114495 -333.64231 0 850726 -333.64231 -333.64231 -9.2647311e-05 -0.00011527905 -9.9177483e-05 -6.3485404e-05 -333.64231 0 Loop time of 16.338 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 = -333.640946327 -333.642313094 -333.642313094 Force two-norm initial, final = 0.630287 2.8885e-07 Force max component initial, final = 0.571086 1.37983e-07 Final line search alpha, max atom move = 1 1.37983e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.728 | 14.728 | 14.728 | 0.0 | 90.15 Neigh | 0.54455 | 0.54455 | 0.54455 | 0.0 | 3.33 Comm | 0.29313 | 0.29313 | 0.29313 | 0.0 | 1.79 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0015407 | 0.0015407 | 0.0015407 | 0.0 | 0.01 Other | | 0.77 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 Neighbor list builds = 57 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850726 -333.59721 -333.59721 62.866053 -128.71283 -11.946246 329.25724 -333.59721 0 850800 -333.59785 -333.59785 -0.20481775 -0.015500411 0.28363827 -0.8825911 -333.59785 0 850900 -333.59786 -333.59786 -0.17663485 -0.38818094 0.26756927 -0.40929289 -333.59786 0 851000 -333.59786 -333.59786 -0.70769553 0.39672304 0.065846712 -2.5856563 -333.59786 0 851100 -333.59786 -333.59786 -0.11826825 -0.29052988 -0.071821785 0.0075469073 -333.59786 0 851200 -333.59786 -333.59786 -0.0028649035 -0.016577806 -0.013687785 0.021670881 -333.59786 0 851300 -333.59786 -333.59786 -0.00036363816 -0.00023704663 0.0027325008 -0.0035863686 -333.59786 0 851394 -333.59786 -333.59786 -2.964655e-05 -6.7303536e-05 -9.01245e-05 6.8488386e-05 -333.59786 0 Loop time of 19.1208 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.597212736 -333.597860397 -333.597860397 Force two-norm initial, final = 0.436695 1.5783e-07 Force max component initial, final = 0.394059 1.0787e-07 Final line search alpha, max atom move = 1 1.0787e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.226 | 17.226 | 17.226 | 0.0 | 90.09 Neigh | 0.33287 | 0.33287 | 0.33287 | 0.0 | 1.74 Comm | 0.43026 | 0.43026 | 0.43026 | 0.0 | 2.25 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0019033 | 0.0019033 | 0.0019033 | 0.0 | 0.01 Other | | 1.129 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 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 : 851394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851394 -333.57464 -333.57464 32.38027 -71.573814 -4.7107788 173.4254 -333.57464 0 851400 -333.57476 -333.57476 0.42008019 -6.6750219 7.1004481 0.83481437 -333.57476 0 851500 -333.57482 -333.57482 0.59580983 1.285356 0.079716833 0.42235669 -333.57482 0 851600 -333.57482 -333.57482 1.1193332 1.1509898 1.0133201 1.1936897 -333.57482 0 851700 -333.57482 -333.57482 -0.25983781 -0.13122199 -0.70207463 0.053783187 -333.57482 0 851800 -333.57482 -333.57482 0.017305835 -0.0047559399 0.054091225 0.0025822191 -333.57482 0 851900 -333.57482 -333.57482 0.0099193741 0.029381931 0.008941024 -0.0085648333 -333.57482 0 851964 -333.57482 -333.57482 0.0014191895 0.0012481343 0.00433297 -0.0013235356 -333.57482 0 Loop time of 16.1167 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.574644057 -333.574824951 -333.574824951 Force two-norm initial, final = 0.23161 5.8079e-06 Force max component initial, final = 0.207581 5.18655e-06 Final line search alpha, max atom move = 1 5.18655e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.936 | 14.936 | 14.936 | 0.0 | 92.67 Neigh | 0.091049 | 0.091049 | 0.091049 | 0.0 | 0.56 Comm | 0.26394 | 0.26394 | 0.26394 | 0.0 | 1.64 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 0.01 Other | | 0.8242 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 851964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851964 -333.57345 -333.57345 -1.5844356 -9.4023349 0.44982713 4.1992008 -333.57345 0 852000 -333.57346 -333.57346 -2.2442775 0.90732953 -3.1253022 -4.5148599 -333.57346 0 852100 -333.57346 -333.57346 0.33780429 -0.34719959 -0.23727271 1.5978852 -333.57346 0 852200 -333.57346 -333.57346 -0.066935575 0.20704414 -0.14749797 -0.26035289 -333.57346 0 852300 -333.57346 -333.57346 2.1803296e-06 -0.00028119277 0.00072686248 -0.00043912873 -333.57346 0 852400 -333.57346 -333.57346 2.0708884e-08 1.8539395e-08 7.4337448e-09 3.6153513e-08 -333.57346 0 852426 -333.57346 -333.57346 5.3812957e-09 1.1177466e-08 -4.0692334e-08 4.5658756e-08 -333.57346 0 Loop time of 13.1114 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.573446131 -333.573460879 -333.573460879 Force two-norm initial, final = 0.0194191 7.59871e-11 Force max component initial, final = 0.0112548 5.46543e-11 Final line search alpha, max atom move = 1 5.46543e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.379 | 12.379 | 12.379 | 0.0 | 94.42 Neigh | 0.054653 | 0.054653 | 0.054653 | 0.0 | 0.42 Comm | 0.1779 | 0.1779 | 0.1779 | 0.0 | 1.36 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.01 Other | | 0.4981 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 852426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852426 -333.59369 -333.59369 -23.393899 59.866498 10.508342 -140.55653 -333.59369 0 852500 -333.59383 -333.59383 7.2979288 14.188868 0.93367549 6.7712428 -333.59383 0 852600 -333.59383 -333.59383 0.30401699 -0.27990317 0.062642769 1.1293114 -333.59383 0 852700 -333.59383 -333.59383 0.74766512 1.0222562 0.23701243 0.98372673 -333.59383 0 852800 -333.59383 -333.59383 -0.5526222 -1.1318347 0.44129978 -0.96733168 -333.59383 0 852900 -333.59383 -333.59383 0.10361641 -0.017523659 0.024409013 0.30396386 -333.59383 0 853000 -333.59383 -333.59383 -0.051623528 -0.041702308 -0.04991882 -0.063249456 -333.59383 0 853100 -333.59383 -333.59383 0.025950422 0.022943944 0.064011454 -0.0091041306 -333.59383 0 853187 -333.59383 -333.59383 -0.0015310485 -0.010697581 0.0075577923 -0.0014533566 -333.59383 0 Loop time of 21.7837 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 = -333.593693522 -333.593831818 -333.593831818 Force two-norm initial, final = 0.189834 1.58395e-05 Force max component initial, final = 0.168249 1.28042e-05 Final line search alpha, max atom move = 1 1.28042e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.637 | 19.637 | 19.637 | 0.0 | 90.14 Neigh | 0.35661 | 0.35661 | 0.35661 | 0.0 | 1.64 Comm | 0.49025 | 0.49025 | 0.49025 | 0.0 | 2.25 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.022346 | 0.022346 | 0.022346 | 0.0 | 0.10 Other | | 1.277 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46092 ave 46092 max 46092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46092 Ave neighs/atom = 397.345 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 : 853187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853187 -333.63514 -333.63514 -59.899205 106.00108 20.623721 -306.32242 -333.63514 0 853200 -333.63557 -333.63557 -12.747916 26.647639 -32.78309 -32.108296 -333.63557 0 853300 -333.6357 -333.6357 0.83022712 -2.7172996 4.1986888 1.0092921 -333.6357 0 853400 -333.6357 -333.6357 0.80106448 0.53939729 0.63647953 1.2273166 -333.6357 0 853500 -333.6357 -333.6357 -0.36340079 -0.95667842 0.022879289 -0.15640323 -333.6357 0 853600 -333.6357 -333.6357 -0.0049589005 0.00022954847 -0.010124782 -0.0049814678 -333.6357 0 853690 -333.6357 -333.6357 0.00036045968 0.00032983456 0.00035158653 0.00039995796 -333.6357 0 Loop time of 14.734 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 = -333.635136539 -333.635700375 -333.635700375 Force two-norm initial, final = 0.400959 7.54081e-07 Force max component initial, final = 0.366657 4.78755e-07 Final line search alpha, max atom move = 1 4.78755e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.138 | 13.138 | 13.138 | 0.0 | 89.17 Neigh | 0.64233 | 0.64233 | 0.64233 | 0.0 | 4.36 Comm | 0.26003 | 0.26003 | 0.26003 | 0.0 | 1.76 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.021651 | 0.021651 | 0.021651 | 0.0 | 0.15 Other | | 0.672 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46105 ave 46105 max 46105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46105 Ave neighs/atom = 397.457 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 : 853690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853690 -333.69735 -333.69735 -85.12347 159.45205 29.33878 -444.16124 -333.69735 0 853700 -333.69823 -333.69823 57.414074 124.35056 -99.058366 146.95003 -333.69823 0 853800 -333.69857 -333.69857 -0.40210554 -1.6638077 0.66848557 -0.2109945 -333.69857 0 853900 -333.69858 -333.69858 1.0894377 1.2397506 0.77550261 1.2530598 -333.69858 0 854000 -333.69858 -333.69858 0.10937024 0.082680204 0.13952426 0.10590625 -333.69858 0 854100 -333.69858 -333.69858 0.00076033239 0.0018661512 0.0019153606 -0.0015005147 -333.69858 0 854200 -333.69858 -333.69858 2.9529358e-07 -3.7133446e-06 4.4309619e-06 1.6826349e-07 -333.69858 0 854240 -333.69858 -333.69858 7.177556e-09 -1.6212752e-08 1.5614058e-08 2.2131362e-08 -333.69858 0 Loop time of 16.0523 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 = -333.697345136 -333.698575677 -333.698575677 Force two-norm initial, final = 0.584144 5.45487e-11 Force max component initial, final = 0.531586 2.64892e-11 Final line search alpha, max atom move = 1 2.64892e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.538 | 14.538 | 14.538 | 0.0 | 90.57 Neigh | 0.62344 | 0.62344 | 0.62344 | 0.0 | 3.88 Comm | 0.27233 | 0.27233 | 0.27233 | 0.0 | 1.70 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0013928 | 0.0013928 | 0.0013928 | 0.0 | 0.01 Other | | 0.6164 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854240 -333.77933 -333.77933 -111.82044 205.44634 35.981483 -576.88913 -333.77933 0 854300 -333.78135 -333.78135 8.2912632 -2.5120436 -3.4935314 30.879365 -333.78135 0 854400 -333.78143 -333.78143 1.1409883 1.3269294 2.0083164 0.0877192 -333.78143 0 854500 -333.78144 -333.78144 -0.1481218 -0.47246149 -0.87974769 0.90784378 -333.78144 0 854600 -333.78144 -333.78144 0.17384934 -0.43818089 -0.028552073 0.98828099 -333.78144 0 854681 -333.78144 -333.78144 -0.0036388898 -0.0011292926 -0.0056917229 -0.004095654 -333.78144 0 Loop time of 13.0772 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 = -333.77932645 -333.781436462 -333.781436462 Force two-norm initial, final = 0.757961 1.8504e-05 Force max component initial, final = 0.69033 6.8099e-06 Final line search alpha, max atom move = 1 6.8099e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.859 | 11.859 | 11.859 | 0.0 | 90.69 Neigh | 0.63388 | 0.63388 | 0.63388 | 0.0 | 4.85 Comm | 0.23941 | 0.23941 | 0.23941 | 0.0 | 1.83 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.01 Other | | 0.343 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46081 ave 46081 max 46081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46081 Ave neighs/atom = 397.25 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 : 854681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854681 -333.87964 -333.87964 -120.52921 259.50605 56.535702 -677.62939 -333.87964 0 854700 -333.88215 -333.88215 -11.88718 29.244594 37.993859 -102.89999 -333.88215 0 854800 -333.88268 -333.88268 -16.804163 -27.175892 20.450838 -43.687434 -333.88268 0 854900 -333.88271 -333.88271 0.74809721 2.1702243 0.98120503 -0.90713765 -333.88271 0 855000 -333.88271 -333.88271 -0.086454643 -0.6563935 -0.16113606 0.55816564 -333.88271 0 855100 -333.88271 -333.88271 -0.027767542 -0.0065074026 -0.012416964 -0.064378259 -333.88271 0 855200 -333.88271 -333.88271 -0.0017515599 0.003547657 0.0024538997 -0.011256236 -333.88271 0 855300 -333.88271 -333.88271 -0.00039099078 -0.0017030721 -0.00069021303 0.0012203128 -333.88271 0 855400 -333.88271 -333.88271 4.0416894e-05 0.00055583657 0.00074924997 -0.0011838359 -333.88271 0 855500 -333.88271 -333.88271 1.3282961e-07 -1.9321806e-07 1.7531234e-07 4.1639454e-07 -333.88271 0 855600 -333.88271 -333.88271 7.4636903e-09 8.4178276e-09 4.035395e-09 9.9378484e-09 -333.88271 0 855677 -333.88271 -333.88271 -1.4571323e-08 -3.5305816e-08 -2.1458342e-08 1.3050187e-08 -333.88271 0 Loop time of 29.0769 on 1 procs for 996 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.879636192 -333.882711177 -333.882711177 Force two-norm initial, final = 0.900045 5.20417e-11 Force max component initial, final = 0.810712 4.22221e-11 Final line search alpha, max atom move = 1 4.22221e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.909 | 26.909 | 26.909 | 0.0 | 92.54 Neigh | 0.7351 | 0.7351 | 0.7351 | 0.0 | 2.53 Comm | 0.48937 | 0.48937 | 0.48937 | 0.0 | 1.68 Output | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.00 Modify | 0.023149 | 0.023149 | 0.023149 | 0.0 | 0.08 Other | | 0.9202 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46056 ave 46056 max 46056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46056 Ave neighs/atom = 397.034 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855677 -333.99626 -333.99626 -146.92404 278.58396 71.180557 -790.53664 -333.99626 0 855700 -333.99974 -333.99974 -36.073704 -89.786246 24.378484 -42.81335 -333.99974 0 855800 -334.00033 -334.00033 -24.489416 -17.215316 -38.467158 -17.785773 -334.00033 0 855900 -334.00041 -334.00041 -0.13952141 4.4904262 -4.3111525 -0.59783795 -334.00041 0 856000 -334.00041 -334.00041 -0.34547451 -0.094004146 -0.18285988 -0.7595595 -334.00041 0 856100 -334.00041 -334.00041 0.010672206 0.014811534 -0.16534742 0.18255251 -334.00041 0 856200 -334.00041 -334.00041 -0.00028772432 -0.00047646986 -0.00077557404 0.00038887095 -334.00041 0 856300 -334.00041 -334.00041 -5.9696042e-05 1.0358405e-05 -0.00011232492 -7.7121606e-05 -334.00041 0 856400 -334.00041 -334.00041 -4.8371129e-07 -5.5021728e-07 -5.5395347e-07 -3.4696311e-07 -334.00041 0 856401 -334.00041 -334.00041 1.4938946e-07 1.998985e-07 1.8631613e-07 6.1953761e-08 -334.00041 0 Loop time of 21.5213 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.996257971 -334.000414563 -334.000414563 Force two-norm initial, final = 1.03974 6.70473e-10 Force max component initial, final = 0.945572 2.38986e-10 Final line search alpha, max atom move = 1 2.38986e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.271 | 19.271 | 19.271 | 0.0 | 89.55 Neigh | 0.96757 | 0.96757 | 0.96757 | 0.0 | 4.50 Comm | 0.36546 | 0.36546 | 0.36546 | 0.0 | 1.70 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.00 Modify | 0.0018029 | 0.0018029 | 0.0018029 | 0.0 | 0.01 Other | | 0.9146 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46082 ave 46082 max 46082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46082 Ave neighs/atom = 397.259 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856401 -334.12628 -334.12628 -167.12081 287.98349 82.831256 -872.17718 -334.12628 0 856500 -334.1313 -334.1313 21.376079 51.507978 -18.268338 30.888597 -334.1313 0 856600 -334.13148 -334.13148 -13.418195 -8.1550126 -22.266978 -9.8325951 -334.13148 0 856700 -334.13149 -334.13149 0.43233295 0.26351052 0.70524617 0.32824216 -334.13149 0 856800 -334.13149 -334.13149 0.015612486 0.087585401 -0.014599988 -0.026147955 -334.13149 0 856900 -334.13149 -334.13149 0.039728093 0.090462787 0.011232772 0.017488719 -334.13149 0 857000 -334.13149 -334.13149 -0.028199333 0.0081624521 -0.062815754 -0.029944696 -334.13149 0 857100 -334.13149 -334.13149 0.00072759793 0.018648413 -0.0094662274 -0.0069993914 -334.13149 0 857200 -334.13149 -334.13149 -2.8394629e-06 6.9088682e-06 1.9470552e-05 -3.4897809e-05 -334.13149 0 857300 -334.13149 -334.13149 4.170762e-07 3.9437608e-07 4.3430631e-07 4.2254619e-07 -334.13149 0 857400 -334.13149 -334.13149 6.9597391e-09 8.6869501e-09 7.9964655e-09 4.1958015e-09 -334.13149 0 857456 -334.13149 -334.13149 2.3626188e-09 2.1668857e-08 -5.622607e-09 -8.9583937e-09 -334.13149 0 Loop time of 30.7325 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.126282822 -334.131486207 -334.131486207 Force two-norm initial, final = 1.14019 2.90486e-11 Force max component initial, final = 1.04294 2.58971e-11 Final line search alpha, max atom move = 1 2.58971e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.624 | 27.624 | 27.624 | 0.0 | 89.88 Neigh | 1.1128 | 1.1128 | 1.1128 | 0.0 | 3.62 Comm | 0.69735 | 0.69735 | 0.69735 | 0.0 | 2.27 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.002414 | 0.002414 | 0.002414 | 0.0 | 0.01 Other | | 1.296 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46096 ave 46096 max 46096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46096 Ave neighs/atom = 397.379 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 : 857456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857456 -334.26617 -334.26617 -174.09245 281.06704 107.8143 -911.15868 -334.26617 0 857500 -334.27157 -334.27157 -52.564795 -30.425414 -44.373249 -82.895721 -334.27157 0 857600 -334.27201 -334.27201 17.539621 52.384761 -34.497274 34.731375 -334.27201 0 857700 -334.27206 -334.27206 0.18876593 0.27022018 0.8228367 -0.52675907 -334.27206 0 857800 -334.27207 -334.27207 -0.90862303 -0.6835319 -0.68127281 -1.3610644 -334.27207 0 857900 -334.27207 -334.27207 -0.2850653 -0.099032459 -0.93122231 0.17505886 -334.27207 0 858000 -334.27207 -334.27207 -0.10479607 -0.25514985 0.042414082 -0.10165244 -334.27207 0 858100 -334.27207 -334.27207 -0.0069864806 -0.020415858 -0.0044690498 0.0039254662 -334.27207 0 858176 -334.27207 -334.27207 -0.0013717365 -0.0098759689 0.0036205845 0.0021401749 -334.27207 0 Loop time of 21.462 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 = -334.266170571 -334.272066244 -334.272066244 Force two-norm initial, final = 1.18741 2.14315e-05 Force max component initial, final = 1.08921 1.17991e-05 Final line search alpha, max atom move = 1 1.17991e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.168 | 19.168 | 19.168 | 0.0 | 89.31 Neigh | 1.1209 | 1.1209 | 1.1209 | 0.0 | 5.22 Comm | 0.34865 | 0.34865 | 0.34865 | 0.0 | 1.62 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0016189 | 0.0016189 | 0.0016189 | 0.0 | 0.01 Other | | 0.8223 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46140 ave 46140 max 46140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46140 Ave neighs/atom = 397.759 Neighbor list builds = 129 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 : 858176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858176 -334.41055 -334.41055 -187.90058 235.62333 135.93516 -935.26023 -334.41055 0 858200 -334.41599 -334.41599 45.800754 -31.810361 185.90723 -16.694605 -334.41599 0 858300 -334.41677 -334.41677 1.4859853 2.5542494 9.0144385 -7.1107322 -334.41677 0 858400 -334.41677 -334.41677 0.52887361 2.8339047 -0.62505256 -0.6222313 -334.41677 0 858500 -334.41677 -334.41677 0.1101999 0.46002661 -0.070116505 -0.0593104 -334.41677 0 858600 -334.41677 -334.41677 0.0074690193 -0.056578555 0.14374348 -0.064757863 -334.41677 0 858700 -334.41677 -334.41677 2.4808425e-05 -8.0352074e-05 9.0120535e-06 0.00014576529 -334.41677 0 858800 -334.41677 -334.41677 4.624818e-06 1.0315613e-05 -1.4216761e-05 1.7775601e-05 -334.41677 0 858900 -334.41677 -334.41677 1.1666822e-06 1.3180989e-06 1.3973654e-06 7.8458223e-07 -334.41677 0 859000 -334.41677 -334.41677 -9.7062203e-09 -8.6938234e-09 -9.5816135e-09 -1.0843224e-08 -334.41677 0 859100 -334.41677 -334.41677 2.2208595e-10 -2.6973341e-09 -2.0981057e-09 5.4616976e-09 -334.41677 0 859110 -334.41677 -334.41677 -2.2101251e-09 -3.6985575e-09 -5.8927941e-10 -2.3425384e-09 -334.41677 0 Loop time of 26.9095 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 = -334.41054722 -334.416773684 -334.416773684 Force two-norm initial, final = 1.20563 5.56663e-12 Force max component initial, final = 1.11767 4.41746e-12 Final line search alpha, max atom move = 1 4.41746e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.59 | 24.59 | 24.59 | 0.0 | 91.38 Neigh | 0.56213 | 0.56213 | 0.56213 | 0.0 | 2.09 Comm | 0.42538 | 0.42538 | 0.42538 | 0.0 | 1.58 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.0023065 | 0.0023065 | 0.0023065 | 0.0 | 0.01 Other | | 1.329 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46221 ave 46221 max 46221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46221 Ave neighs/atom = 398.457 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 : 859110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859110 -334.55311 -334.55311 -175.10472 200.64527 168.42321 -894.38265 -334.55311 0 859200 -334.55903 -334.55903 7.6570638 19.382481 6.2674197 -2.6787091 -334.55903 0 859300 -334.55908 -334.55908 0.84434304 0.73986179 -1.2239723 3.0171397 -334.55908 0 859400 -334.55908 -334.55908 0.40731023 0.043985672 0.61515041 0.56279462 -334.55908 0 859500 -334.55908 -334.55908 0.013219538 0.12448781 -0.052947156 -0.031882037 -334.55908 0 859590 -334.55908 -334.55908 -0.00016936417 -5.7437148e-05 -0.00043734174 -1.3313615e-05 -334.55908 0 Loop time of 14.4293 on 1 procs for 480 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.553112986 -334.559079356 -334.559079356 Force two-norm initial, final = 1.1549 1.21391e-06 Force max component initial, final = 1.06849 5.22309e-07 Final line search alpha, max atom move = 1 5.22309e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.818 | 12.818 | 12.818 | 0.0 | 88.83 Neigh | 0.59408 | 0.59408 | 0.59408 | 0.0 | 4.12 Comm | 0.33784 | 0.33784 | 0.33784 | 0.0 | 2.34 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.021762 | 0.021762 | 0.021762 | 0.0 | 0.15 Other | | 0.6577 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46205 ave 46205 max 46205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46205 Ave neighs/atom = 398.319 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 : 859590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859590 -334.68661 -334.68661 -166.11111 122.21971 201.8377 -822.39075 -334.68661 0 859600 -334.69053 -334.69053 -36.931261 -101.4061 -35.899549 26.511868 -334.69053 0 859700 -334.69175 -334.69175 -9.5537029 8.4046501 -18.23609 -18.829669 -334.69175 0 859800 -334.69181 -334.69181 -1.6303295 -3.4733182 -4.03655 2.6188797 -334.69181 0 859900 -334.69181 -334.69181 0.75692221 2.0431063 -0.11892132 0.34658165 -334.69181 0 860000 -334.69181 -334.69181 -0.31015336 -0.45407421 -0.17449461 -0.30189126 -334.69181 0 860100 -334.69181 -334.69181 -0.10958339 -0.18190543 -0.13854896 -0.0082957664 -334.69181 0 860200 -334.69181 -334.69181 -0.0054544451 -0.006446154 -0.010443229 0.00052604798 -334.69181 0 860300 -334.69181 -334.69181 -0.00068902421 0.0060026998 -0.0064065875 -0.001663185 -334.69181 0 860400 -334.69181 -334.69181 -9.7482706e-08 -4.0959644e-06 -1.3956621e-06 5.1991783e-06 -334.69181 0 860500 -334.69181 -334.69181 -1.3148985e-09 -2.4375788e-09 3.2683652e-09 -4.775482e-09 -334.69181 0 860511 -334.69181 -334.69181 1.2601317e-08 1.6002e-08 1.0499207e-08 1.1302745e-08 -334.69181 0 Loop time of 27.1819 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 = -334.686613148 -334.691812459 -334.691812459 Force two-norm initial, final = 1.06093 2.78488e-11 Force max component initial, final = 0.9822 1.91035e-11 Final line search alpha, max atom move = 1 1.91035e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.919 | 23.919 | 23.919 | 0.0 | 88.00 Neigh | 1.0973 | 1.0973 | 1.0973 | 0.0 | 4.04 Comm | 0.57835 | 0.57835 | 0.57835 | 0.0 | 2.13 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Modify | 0.043285 | 0.043285 | 0.043285 | 0.0 | 0.16 Other | | 1.543 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46010 ave 46010 max 46010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46010 Ave neighs/atom = 396.638 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 : 860511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860511 -334.80351 -334.80351 -145.02627 28.841856 244.86152 -708.7822 -334.80351 0 860600 -334.80739 -334.80739 -5.0614166 -21.124597 -7.1251071 13.065454 -334.80739 0 860700 -334.80749 -334.80749 2.2480653 1.8505296 1.0092177 3.8844487 -334.80749 0 860800 -334.80749 -334.80749 1.2639894 0.8855409 0.91449921 1.9919281 -334.80749 0 860900 -334.80749 -334.80749 -0.21454564 0.22095552 0.32658046 -1.1911729 -334.80749 0 861000 -334.80749 -334.80749 0.08128644 0.016176139 0.15378169 0.073901496 -334.80749 0 861100 -334.80749 -334.80749 0.002025781 -0.0098589281 -0.0023895102 0.018325781 -334.80749 0 861153 -334.80749 -334.80749 -0.0009948727 -0.0025373444 -0.00028457883 -0.00016269485 -334.80749 0 Loop time of 19.3093 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 = -334.803514588 -334.807492984 -334.807492984 Force two-norm initial, final = 0.92989 4.12886e-06 Force max component initial, final = 0.846298 3.02875e-06 Final line search alpha, max atom move = 1 3.02875e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.023 | 17.023 | 17.023 | 0.0 | 88.16 Neigh | 1.2199 | 1.2199 | 1.2199 | 0.0 | 6.32 Comm | 0.21778 | 0.21778 | 0.21778 | 0.0 | 1.13 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0018075 | 0.0018075 | 0.0018075 | 0.0 | 0.01 Other | | 0.8468 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46034 ave 46034 max 46034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46034 Ave neighs/atom = 396.845 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861153 -334.89709 -334.89709 -113.18586 -71.177572 289.7428 -558.12282 -334.89709 0 861200 -334.89946 -334.89946 11.782497 55.944244 -2.9394115 -17.65734 -334.89946 0 861300 -334.89964 -334.89964 -4.9887142 -11.112567 7.9143975 -11.767974 -334.89964 0 861400 -334.89965 -334.89965 0.026411327 -0.6770115 -0.018547859 0.77479334 -334.89965 0 861500 -334.89965 -334.89965 -0.080513636 0.042766788 -0.20335832 -0.08094938 -334.89965 0 861600 -334.89965 -334.89965 -0.010655197 -0.013433125 -0.0013545312 -0.017177936 -334.89965 0 861700 -334.89965 -334.89965 -0.026287874 -0.014864528 -0.038959695 -0.025039399 -334.89965 0 861800 -334.89965 -334.89965 -0.00035976145 -0.0012998599 0.0020397994 -0.0018192239 -334.89965 0 861900 -334.89965 -334.89965 -1.2175374e-06 -0.00032329849 0.00030419658 1.5449296e-05 -334.89965 0 862000 -334.89965 -334.89965 7.054485e-08 9.0267241e-08 1.0248452e-07 1.8882791e-08 -334.89965 0 862100 -334.89965 -334.89965 3.8903256e-09 4.6812847e-09 2.0964969e-10 6.7800426e-09 -334.89965 0 862102 -334.89965 -334.89965 -1.2517945e-09 -3.009259e-09 -1.3583933e-09 6.1226879e-10 -334.89965 0 Loop time of 27.5831 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.897086761 -334.899647714 -334.899647714 Force two-norm initial, final = 0.781116 5.64033e-12 Force max component initial, final = 0.666265 3.59188e-12 Final line search alpha, max atom move = 1 3.59188e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.205 | 25.205 | 25.205 | 0.0 | 91.38 Neigh | 0.58199 | 0.58199 | 0.58199 | 0.0 | 2.11 Comm | 0.46785 | 0.46785 | 0.46785 | 0.0 | 1.70 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.00 Modify | 0.0025473 | 0.0025473 | 0.0025473 | 0.0 | 0.01 Other | | 1.325 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46017 ave 46017 max 46017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46017 Ave neighs/atom = 396.698 Neighbor list builds = 92 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 : 862102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862102 -334.96256 -334.96256 -74.425631 -167.02947 328.30684 -384.55427 -334.96256 0 862200 -334.96386 -334.96386 -4.6935881 -10.232425 -2.786502 -1.061837 -334.96386 0 862300 -334.96386 -334.96386 -1.6218207 -2.2293993 -1.4759651 -1.1600977 -334.96386 0 862400 -334.96386 -334.96386 -0.59314658 -0.5294412 -0.53665727 -0.71334126 -334.96386 0 862500 -334.96387 -334.96387 -0.47753287 -0.92629757 -0.65852979 0.15222875 -334.96387 0 862600 -334.96387 -334.96387 -0.1064808 -0.16083487 -0.098163808 -0.060443735 -334.96387 0 862700 -334.96387 -334.96387 -0.00031970284 -0.00016980638 -0.00060222699 -0.00018707515 -334.96387 0 862800 -334.96387 -334.96387 -2.0974987e-05 5.3791449e-05 -0.00027698071 0.00016026431 -334.96387 0 862900 -334.96387 -334.96387 -2.3945614e-07 -3.2828224e-07 -1.8792404e-07 -2.0216213e-07 -334.96387 0 862965 -334.96387 -334.96387 7.177895e-09 1.4773008e-09 5.2454713e-09 1.4810913e-08 -334.96387 0 Loop time of 24.795 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 = -334.962561015 -334.963865787 -334.963865787 Force two-norm initial, final = 0.650622 2.29322e-11 Force max component initial, final = 0.458992 1.76806e-11 Final line search alpha, max atom move = 1 1.76806e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.731 | 22.731 | 22.731 | 0.0 | 91.68 Neigh | 0.46193 | 0.46193 | 0.46193 | 0.0 | 1.86 Comm | 0.41375 | 0.41375 | 0.41375 | 0.0 | 1.67 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0024791 | 0.0024791 | 0.0024791 | 0.0 | 0.01 Other | | 1.185 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46062 ave 46062 max 46062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46062 Ave neighs/atom = 397.086 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862965 -334.99841 -334.99841 -35.839284 -256.53461 354.57572 -205.55896 -334.99841 0 863000 -334.99886 -334.99886 1.7447887 35.777744 4.4936788 -35.037057 -334.99886 0 863100 -334.99889 -334.99889 -0.017235362 -1.0907091 -3.2218342 4.2608372 -334.99889 0 863200 -334.99889 -334.99889 -0.17983681 -0.024709873 -0.12555667 -0.38924389 -334.99889 0 863300 -334.99889 -334.99889 0.14683583 0.049940383 0.12015479 0.27041231 -334.99889 0 863400 -334.99889 -334.99889 -0.0012632661 -0.0016952598 -0.0014626734 -0.00063186506 -334.99889 0 863461 -334.99889 -334.99889 7.2220458e-06 1.2081517e-05 2.6327399e-05 -1.6742778e-05 -334.99889 0 Loop time of 14.3068 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 = -334.998405623 -334.998889951 -334.998889951 Force two-norm initial, final = 0.582167 4.35025e-08 Force max component initial, final = 0.423167 3.14079e-08 Final line search alpha, max atom move = 1 3.14079e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.904 | 12.904 | 12.904 | 0.0 | 90.19 Neigh | 0.4416 | 0.4416 | 0.4416 | 0.0 | 3.09 Comm | 0.29641 | 0.29641 | 0.29641 | 0.0 | 2.07 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.01 Other | | 0.6636 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46099 ave 46099 max 46099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46099 Ave neighs/atom = 397.405 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863461 -335.00646 -335.00646 -5.971159 -340.50047 365.93447 -43.347472 -335.00646 0 863500 -335.00664 -335.00664 2.458533 7.3366653 -0.33437453 0.37330827 -335.00664 0 863600 -335.00664 -335.00664 1.9767253 0.24398364 1.0685805 4.6176117 -335.00664 0 863700 -335.00664 -335.00664 0.49319493 -0.47947647 1.7387598 0.22030144 -335.00664 0 863800 -335.00664 -335.00664 -0.45729231 0.18332233 -0.04470187 -1.5104974 -335.00664 0 863900 -335.00664 -335.00664 -0.023921075 -0.021166361 -0.021309418 -0.029287446 -335.00664 0 864000 -335.00664 -335.00664 -3.5010671e-05 -0.00015472711 5.612123e-05 -6.4261339e-06 -335.00664 0 864100 -335.00664 -335.00664 7.9456326e-07 -1.3516577e-06 -7.8491412e-07 4.5202616e-06 -335.00664 0 864200 -335.00664 -335.00664 -2.0289248e-09 -1.6864887e-08 4.6976861e-09 6.0804269e-09 -335.00664 0 864290 -335.00664 -335.00664 1.2904731e-08 1.6858936e-09 -2.804457e-08 6.5072868e-08 -335.00664 0 Loop time of 23.5131 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 = -335.006461879 -335.0066426 -335.0066426 Force two-norm initial, final = 0.59917 8.6536e-11 Force max component initial, final = 0.436702 7.76589e-11 Final line search alpha, max atom move = 1 7.76589e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.962 | 21.962 | 21.962 | 0.0 | 93.40 Neigh | 0.14205 | 0.14205 | 0.14205 | 0.0 | 0.60 Comm | 0.26887 | 0.26887 | 0.26887 | 0.0 | 1.14 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.022513 | 0.022513 | 0.022513 | 0.0 | 0.10 Other | | 1.118 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45874 ave 45874 max 45874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45874 Ave neighs/atom = 395.466 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864290 -334.99154 -334.99154 15.333447 -401.41229 358.6341 88.778537 -334.99154 0 864300 -334.99176 -334.99176 7.5690934 55.303174 7.5141689 -40.110063 -334.99176 0 864400 -334.99178 -334.99178 0.21878311 -0.09349771 0.30341972 0.44642732 -334.99178 0 864500 -334.99178 -334.99178 0.14617481 0.35154493 0.031821151 0.055158356 -334.99178 0 864600 -334.99178 -334.99178 0.032399095 -0.0041427757 0.033921389 0.067418672 -334.99178 0 864700 -334.99178 -334.99178 -8.9127619e-05 0.0030216919 -0.0064449499 0.0031558751 -334.99178 0 864800 -334.99178 -334.99178 7.4804437e-06 -3.3770245e-06 1.0935233e-05 1.4883122e-05 -334.99178 0 864830 -334.99178 -334.99178 2.1038948e-07 1.9746671e-06 -1.406356e-06 6.2857393e-08 -334.99178 0 Loop time of 15.4525 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.991536826 -334.991782224 -334.991782224 Force two-norm initial, final = 0.651979 5.18724e-09 Force max component initial, final = 0.479037 2.35752e-09 Final line search alpha, max atom move = 1 2.35752e-09 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.183 | 14.183 | 14.183 | 0.0 | 91.78 Neigh | 0.22992 | 0.22992 | 0.22992 | 0.0 | 1.49 Comm | 0.26258 | 0.26258 | 0.26258 | 0.0 | 1.70 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.017602 | 0.017602 | 0.017602 | 0.0 | 0.11 Other | | 0.7595 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45856 ave 45856 max 45856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45856 Ave neighs/atom = 395.31 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 : 864830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864830 -334.96029 -334.96029 32.489221 -424.14844 336.51289 185.10321 -334.96029 0 864900 -334.96074 -334.96074 -0.86689533 6.6267495 -8.7400259 -0.48740964 -334.96074 0 865000 -334.96074 -334.96074 1.5861203 1.4638151 0.88600512 2.4085406 -334.96074 0 865100 -334.96074 -334.96074 -0.25464444 -1.4834233 0.585318 0.13417194 -334.96074 0 865200 -334.96074 -334.96074 -0.16768665 -0.64623355 0.24415287 -0.10097926 -334.96074 0 865300 -334.96074 -334.96074 -0.0095297672 -0.11441489 -0.03168487 0.11751046 -334.96074 0 865400 -334.96074 -334.96074 0.00096835847 0.00031784782 0.0013717616 0.0012154659 -334.96074 0 865500 -334.96074 -334.96074 -2.9954802e-06 1.9966544e-06 1.447557e-05 -2.5458665e-05 -334.96074 0 865600 -334.96074 -334.96074 1.3276724e-06 5.8597749e-07 2.1724228e-06 1.2246168e-06 -334.96074 0 865603 -334.96074 -334.96074 5.0233479e-06 2.6311152e-06 7.2871992e-06 5.1517294e-06 -334.96074 0 Loop time of 22.1415 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 = -334.960293077 -334.960743091 -334.960743091 Force two-norm initial, final = 0.686245 1.11094e-08 Force max component initial, final = 0.50618 8.69405e-09 Final line search alpha, max atom move = 1 8.69405e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.654 | 20.654 | 20.654 | 0.0 | 93.28 Neigh | 0.33373 | 0.33373 | 0.33373 | 0.0 | 1.51 Comm | 0.37284 | 0.37284 | 0.37284 | 0.0 | 1.68 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0019333 | 0.0019333 | 0.0019333 | 0.0 | 0.01 Other | | 0.7784 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45633 ave 45633 max 45633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45633 Ave neighs/atom = 393.388 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 : 865603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865603 -334.92002 -334.92002 47.688114 -388.41054 303.5358 227.93907 -334.92002 0 865700 -334.92062 -334.92062 -0.028525865 12.526889 -5.195152 -7.4173147 -334.92062 0 865800 -334.92062 -334.92062 0.2549559 0.78062952 0.3225007 -0.33826252 -334.92062 0 865900 -334.92062 -334.92062 0.038947173 -0.11309764 0.088786806 0.14115235 -334.92062 0 866000 -334.92062 -334.92062 -0.070884321 -0.12430666 -0.074297267 -0.014049034 -334.92062 0 866100 -334.92062 -334.92062 0.0050700328 0.036472861 0.0096039316 -0.030866694 -334.92062 0 866200 -334.92062 -334.92062 -0.00091319567 0.0004864502 0.00034141215 -0.0035674494 -334.92062 0 866300 -334.92062 -334.92062 -0.0018446197 -0.00068141338 -5.7231885e-06 -0.0048467225 -334.92062 0 866355 -334.92062 -334.92062 -0.00026134243 -0.0036538738 -0.00076026077 0.0036301072 -334.92062 0 Loop time of 21.6926 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 = -334.920018897 -334.920619837 -334.920619837 Force two-norm initial, final = 0.654082 6.31013e-06 Force max component initial, final = 0.46355 4.36267e-06 Final line search alpha, max atom move = 1 4.36267e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.791 | 19.791 | 19.791 | 0.0 | 91.23 Neigh | 0.32566 | 0.32566 | 0.32566 | 0.0 | 1.50 Comm | 0.49008 | 0.49008 | 0.49008 | 0.0 | 2.26 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0019188 | 0.0019188 | 0.0019188 | 0.0 | 0.01 Other | | 1.084 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45647 ave 45647 max 45647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45647 Ave neighs/atom = 393.509 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 : 866355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866355 -334.87765 -334.87765 43.646305 -355.92171 248.39953 238.4611 -334.87765 0 866400 -334.87823 -334.87823 0.32942383 -0.25027763 0.74258684 0.49596227 -334.87823 0 866500 -334.87825 -334.87825 0.7755182 0.68912301 1.0026778 0.63475375 -334.87825 0 866600 -334.87825 -334.87825 0.088114939 0.21648726 -0.0093038837 0.057161444 -334.87825 0 866700 -334.87825 -334.87825 0.097408083 0.049577577 -0.056291703 0.29893838 -334.87825 0 866800 -334.87825 -334.87825 0.0089102169 -0.0072371825 0.019810518 0.014157316 -334.87825 0 866900 -334.87825 -334.87825 0.00046109023 0.0015594611 6.1127072e-05 -0.00023731754 -334.87825 0 867000 -334.87825 -334.87825 2.35361e-07 7.8024121e-06 6.0436043e-07 -7.7006895e-06 -334.87825 0 867024 -334.87825 -334.87825 1.2489726e-06 3.0075824e-06 2.8237677e-06 -2.0844324e-06 -334.87825 0 Loop time of 19.2558 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 = -334.877650862 -334.878254762 -334.878254762 Force two-norm initial, final = 0.598264 5.77434e-09 Force max component initial, final = 0.424808 3.59107e-09 Final line search alpha, max atom move = 1 3.59107e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.212 | 17.212 | 17.212 | 0.0 | 89.39 Neigh | 0.30642 | 0.30642 | 0.30642 | 0.0 | 1.59 Comm | 0.50486 | 0.50486 | 0.50486 | 0.0 | 2.62 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.022249 | 0.022249 | 0.022249 | 0.0 | 0.12 Other | | 1.209 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45662 ave 45662 max 45662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45662 Ave neighs/atom = 393.638 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 : 867024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867024 -334.83856 -334.83856 46.882268 -307.4455 208.03109 240.06121 -334.83856 0 867100 -334.83907 -334.83907 -2.0099582 -0.57754399 1.3271399 -6.7794705 -334.83907 0 867200 -334.83908 -334.83908 0.00062542974 0.59563805 0.37189096 -0.96565272 -334.83908 0 867300 -334.83908 -334.83908 -0.050624582 -0.20727632 0.27392994 -0.21852737 -334.83908 0 867400 -334.83908 -334.83908 -0.0076071657 0.00019908696 0.017112026 -0.04013261 -334.83908 0 867500 -334.83908 -334.83908 -4.1483648e-06 -2.1000392e-05 -2.2231272e-05 3.078657e-05 -334.83908 0 867567 -334.83908 -334.83908 4.5406112e-09 3.3414595e-08 3.1540297e-08 -5.1333058e-08 -334.83908 0 Loop time of 15.658 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 = -334.83856416 -334.839076061 -334.839076061 Force two-norm initial, final = 0.534571 1.16064e-10 Force max component initial, final = 0.366973 6.12668e-11 Final line search alpha, max atom move = 1 6.12668e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.612 | 14.612 | 14.612 | 0.0 | 93.32 Neigh | 0.23271 | 0.23271 | 0.23271 | 0.0 | 1.49 Comm | 0.17148 | 0.17148 | 0.17148 | 0.0 | 1.10 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0015726 | 0.0015726 | 0.0015726 | 0.0 | 0.01 Other | | 0.6395 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45632 ave 45632 max 45632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45632 Ave neighs/atom = 393.379 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867567 -334.80722 -334.80722 25.398465 -251.54146 156.31546 171.42139 -334.80722 0 867600 -334.80752 -334.80752 -3.4213487 -0.051143007 -4.147691 -6.0652121 -334.80752 0 867700 -334.80754 -334.80754 0.28951401 -0.78942181 0.53295022 1.1250136 -334.80754 0 867800 -334.80754 -334.80754 -0.069155423 -0.085988944 -0.014782944 -0.10669438 -334.80754 0 867900 -334.80754 -334.80754 0.18140737 0.18320333 0.076319455 0.28469932 -334.80754 0 868000 -334.80754 -334.80754 -0.00016012696 -0.00056992572 0.0024745621 -0.0023850172 -334.80754 0 868100 -334.80754 -334.80754 0.00031879549 0.00044984658 0.00045939109 4.7148782e-05 -334.80754 0 868200 -334.80754 -334.80754 2.3639485e-06 5.7164047e-05 -6.8750781e-05 1.867858e-05 -334.80754 0 868300 -334.80754 -334.80754 1.7914156e-07 -3.4225247e-06 -2.054156e-06 6.0141053e-06 -334.80754 0 868367 -334.80754 -334.80754 3.3444666e-09 8.151661e-09 6.7307994e-09 -4.8490605e-09 -334.80754 0 Loop time of 23.0117 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 = -334.807223773 -334.807536013 -334.807536013 Force two-norm initial, final = 0.41407 2.96418e-11 Force max component initial, final = 0.300264 9.73313e-12 Final line search alpha, max atom move = 1 9.73313e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.088 | 21.088 | 21.088 | 0.0 | 91.64 Neigh | 0.36305 | 0.36305 | 0.36305 | 0.0 | 1.58 Comm | 0.61652 | 0.61652 | 0.61652 | 0.0 | 2.68 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0023208 | 0.0023208 | 0.0023208 | 0.0 | 0.01 Other | | 0.9412 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45640 ave 45640 max 45640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45640 Ave neighs/atom = 393.448 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 : 868367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868367 -334.78688 -334.78688 -0.77126875 -182.65953 92.947934 87.397787 -334.78688 0 868400 -334.78699 -334.78699 -2.2008686 -2.7092681 -3.4239983 -0.46933951 -334.78699 0 868500 -334.787 -334.787 0.061223331 0.33752583 -0.16233487 0.0084790353 -334.787 0 868600 -334.787 -334.787 -0.012666097 0.034452554 0.0001682747 -0.07261912 -334.787 0 868606 -334.787 -334.787 -0.0076906887 -0.012706804 -0.0075806713 -0.0027845906 -334.787 0 Loop time of 6.96855 on 1 procs for 239 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.786882866 -334.787000651 -334.787000651 Force two-norm initial, final = 0.269485 2.29634e-05 Force max component initial, final = 0.21805 1.5171e-05 Final line search alpha, max atom move = 1 1.5171e-05 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4296 | 6.4296 | 6.4296 | 0.0 | 92.27 Neigh | 0.1123 | 0.1123 | 0.1123 | 0.0 | 1.61 Comm | 0.13191 | 0.13191 | 0.13191 | 0.0 | 1.89 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.01 Other | | 0.2939 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868606 -334.77935 -334.77935 8.4875251 -56.045636 33.257153 48.251058 -334.77935 0 868700 -334.77937 -334.77937 0.68386614 0.78131212 0.17893397 1.0913523 -334.77937 0 868800 -334.77937 -334.77937 0.30357453 -0.064418252 0.31219642 0.66294542 -334.77937 0 868900 -334.77937 -334.77937 0.19682588 0.26140729 0.10999169 0.21907865 -334.77937 0 869000 -334.77937 -334.77937 0.012733685 0.043993354 0.063031991 -0.06882429 -334.77937 0 869048 -334.77937 -334.77937 0.0067042247 0.0036805248 0.0056087179 0.010823432 -334.77937 0 Loop time of 12.5952 on 1 procs for 442 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.779351921 -334.779374565 -334.779374565 Force two-norm initial, final = 0.0984857 1.92888e-05 Force max component initial, final = 0.0669046 1.29203e-05 Final line search alpha, max atom move = 1 1.29203e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.592 | 11.592 | 11.592 | 0.0 | 92.03 Neigh | 0.055511 | 0.055511 | 0.055511 | 0.0 | 0.44 Comm | 0.18106 | 0.18106 | 0.18106 | 0.0 | 1.44 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.017554 | 0.017554 | 0.017554 | 0.0 | 0.14 Other | | 0.7491 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45660 ave 45660 max 45660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45660 Ave neighs/atom = 393.621 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 : 869048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869048 -334.78513 -334.78513 -15.160647 30.668238 -26.438845 -49.711336 -334.78513 0 869100 -334.78515 -334.78515 -0.36411956 -0.48912114 -0.73332834 0.13009081 -334.78515 0 869200 -334.78515 -334.78515 -0.34213016 -0.6367187 -0.15720216 -0.23246963 -334.78515 0 869300 -334.78515 -334.78515 -0.10315158 -0.29942608 0.2566416 -0.26667027 -334.78515 0 869400 -334.78515 -334.78515 -0.056737279 0.10437283 0.21895072 -0.49353539 -334.78515 0 869500 -334.78515 -334.78515 -0.035541778 -0.013345308 -0.016801137 -0.076478888 -334.78515 0 869600 -334.78515 -334.78515 -2.3234645e-05 -5.3506085e-05 -6.8816014e-05 5.2618163e-05 -334.78515 0 869636 -334.78515 -334.78515 -8.5534886e-06 3.0660856e-05 -6.6724695e-05 1.0403373e-05 -334.78515 0 Loop time of 16.7096 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 = -334.785132651 -334.785149237 -334.785149237 Force two-norm initial, final = 0.0780823 9.05587e-08 Force max component initial, final = 0.0593437 7.96534e-08 Final line search alpha, max atom move = 1 7.96534e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.605 | 15.605 | 15.605 | 0.0 | 93.39 Neigh | 0.07921 | 0.07921 | 0.07921 | 0.0 | 0.47 Comm | 0.14739 | 0.14739 | 0.14739 | 0.0 | 0.88 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.0016422 | 0.0016422 | 0.0016422 | 0.0 | 0.01 Other | | 0.876 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45680 ave 45680 max 45680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45680 Ave neighs/atom = 393.793 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 : 869636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869636 -334.80371 -334.80371 -14.054065 138.79439 -87.611313 -93.345276 -334.80371 0 869700 -334.80381 -334.80381 -5.393752 -10.812554 -1.6954437 -3.6732578 -334.80381 0 869800 -334.80382 -334.80382 1.384566 0.43453689 2.3552586 1.3639024 -334.80382 0 869900 -334.80382 -334.80382 -0.53036233 -0.883273 -0.1011228 -0.6066912 -334.80382 0 870000 -334.80382 -334.80382 0.22632599 0.32841017 0.45309513 -0.10252733 -334.80382 0 870100 -334.80382 -334.80382 -0.062845442 -0.10305934 0.01160812 -0.097085108 -334.80382 0 870183 -334.80382 -334.80382 0.0058164888 0.0079619636 0.0081807955 0.0013067072 -334.80382 0 Loop time of 15.7284 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 = -334.803707367 -334.803816119 -334.803816119 Force two-norm initial, final = 0.229101 1.65176e-05 Force max component initial, final = 0.165685 9.76626e-06 Final line search alpha, max atom move = 1 9.76626e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.079 | 14.079 | 14.079 | 0.0 | 89.51 Neigh | 0.27504 | 0.27504 | 0.27504 | 0.0 | 1.75 Comm | 0.26 | 0.26 | 0.26 | 0.0 | 1.65 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.01 Other | | 1.113 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45704 ave 45704 max 45704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45704 Ave neighs/atom = 394 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 : 870183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870183 -334.83335 -334.83335 -29.530868 230.86528 -149.46159 -169.9963 -334.83335 0 870200 -334.8336 -334.8336 -0.80984172 0.1077248 9.9675364 -12.504786 -334.8336 0 870300 -334.83364 -334.83364 0.49008864 -0.56259738 -0.83056622 2.8634295 -334.83364 0 870400 -334.83364 -334.83364 0.099367471 0.88072976 0.25752233 -0.84014967 -334.83364 0 870500 -334.83364 -334.83364 -0.050492351 0.41327273 0.11281781 -0.67756759 -334.83364 0 870600 -334.83364 -334.83364 0.16709092 0.14851629 0.14087022 0.21188626 -334.83364 0 870700 -334.83364 -334.83364 -0.0047975219 -0.0061068375 -0.0042211622 -0.0040645658 -334.83364 0 870800 -334.83364 -334.83364 8.3455245e-05 -0.00094320057 0.00057531655 0.00061824975 -334.83364 0 870895 -334.83364 -334.83364 -4.2222576e-06 2.2539725e-05 -2.8775071e-05 -6.4314272e-06 -334.83364 0 Loop time of 20.6637 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 = -334.83335381 -334.833640324 -334.833640324 Force two-norm initial, final = 0.391291 4.45521e-08 Force max component initial, final = 0.275586 3.43523e-08 Final line search alpha, max atom move = 1 3.43523e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.892 | 18.892 | 18.892 | 0.0 | 91.43 Neigh | 0.48109 | 0.48109 | 0.48109 | 0.0 | 2.33 Comm | 0.26077 | 0.26077 | 0.26077 | 0.0 | 1.26 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.0020919 | 0.0020919 | 0.0020919 | 0.0 | 0.01 Other | | 1.027 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45728 ave 45728 max 45728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45728 Ave neighs/atom = 394.207 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 : 870895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870895 -334.8711 -334.8711 -41.051029 301.29933 -203.97523 -220.47719 -334.8711 0 870900 -334.87142 -334.87142 -73.226479 -56.936176 -117.34846 -45.394796 -334.87142 0 871000 -334.87157 -334.87157 -1.7561448 -6.4337383 -4.0170374 5.1823414 -334.87157 0 871100 -334.87158 -334.87158 -0.26852787 -1.0204238 -1.2088735 1.4237137 -334.87158 0 871200 -334.87158 -334.87158 -0.097105619 -0.7196543 0.58109907 -0.15276163 -334.87158 0 871300 -334.87158 -334.87158 0.23933751 -0.01417391 0.41232155 0.31986489 -334.87158 0 871326 -334.87158 -334.87158 -0.018883812 -0.015341999 -0.022202377 -0.019107058 -334.87158 0 Loop time of 12.6938 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 = -334.871098757 -334.871577794 -334.871577794 Force two-norm initial, final = 0.514386 6.76661e-05 Force max component initial, final = 0.359649 2.65054e-05 Final line search alpha, max atom move = 1 2.65054e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.492 | 11.492 | 11.492 | 0.0 | 90.53 Neigh | 0.48796 | 0.48796 | 0.48796 | 0.0 | 3.84 Comm | 0.20031 | 0.20031 | 0.20031 | 0.0 | 1.58 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0012476 | 0.0012476 | 0.0012476 | 0.0 | 0.01 Other | | 0.5117 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 871326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871326 -334.91279 -334.91279 -47.397554 351.16836 -260.53457 -232.82645 -334.91279 0 871400 -334.91337 -334.91337 -0.43369378 -5.7742175 16.176096 -11.70296 -334.91337 0 871500 -334.91338 -334.91338 0.73678457 0.30777874 -0.51358458 2.4161596 -334.91338 0 871600 -334.91338 -334.91338 1.7230692 0.93164914 1.7894941 2.4480645 -334.91338 0 871700 -334.91338 -334.91338 0.10242258 0.12108176 0.0051306508 0.18105532 -334.91338 0 871800 -334.91338 -334.91338 0.16412053 0.33702538 0.25982356 -0.10448734 -334.91338 0 871900 -334.91338 -334.91338 0.02471712 0.035500884 -0.035046714 0.073697189 -334.91338 0 872000 -334.91338 -334.91338 0.026594878 0.029806778 0.039190898 0.010786958 -334.91338 0 872100 -334.91338 -334.91338 4.1006285e-05 -1.4705784e-05 0.0002339248 -9.6200159e-05 -334.91338 0 872200 -334.91338 -334.91338 9.2770045e-07 1.9893181e-07 2.446984e-06 1.3718551e-07 -334.91338 0 872246 -334.91338 -334.91338 2.3629126e-08 -2.3554894e-08 8.915467e-08 5.2876015e-09 -334.91338 0 Loop time of 26.624 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.912787232 -334.913379503 -334.913379503 Force two-norm initial, final = 0.598095 7.03351e-10 Force max component initial, final = 0.419149 1.3924e-10 Final line search alpha, max atom move = 1 1.3924e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.493 | 24.493 | 24.493 | 0.0 | 92.00 Neigh | 0.67406 | 0.67406 | 0.67406 | 0.0 | 2.53 Comm | 0.50284 | 0.50284 | 0.50284 | 0.0 | 1.89 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.0026922 | 0.0026922 | 0.0026922 | 0.0 | 0.01 Other | | 0.9511 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45799 ave 45799 max 45799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45799 Ave neighs/atom = 394.819 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 : 872246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872246 -334.95304 -334.95304 -47.318114 390.43093 -299.03372 -233.35155 -334.95304 0 872300 -334.95362 -334.95362 -0.78105799 -0.74699587 -2.1056363 0.50945816 -334.95362 0 872400 -334.95363 -334.95363 -0.52798575 -2.8946354 -0.31417555 1.6248537 -334.95363 0 872500 -334.95363 -334.95363 -0.27544344 -0.54879968 -0.31194379 0.034413155 -334.95363 0 872600 -334.95363 -334.95363 0.001728421 0.0034108893 -0.0097344833 0.011508857 -334.95363 0 872700 -334.95363 -334.95363 -0.0036724989 -0.020119376 -0.013649557 0.022751435 -334.95363 0 872800 -334.95363 -334.95363 -9.1537012e-05 -0.00042120208 -0.00052988153 0.00067647257 -334.95363 0 872861 -334.95363 -334.95363 0.00012049794 -0.00010463539 0.00026863397 0.00019749524 -334.95363 0 Loop time of 17.7917 on 1 procs for 615 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.953038593 -334.95363433 -334.95363433 Force two-norm initial, final = 0.655394 4.22781e-07 Force max component initial, final = 0.465981 3.20688e-07 Final line search alpha, max atom move = 1 3.20688e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.889 | 15.889 | 15.889 | 0.0 | 89.31 Neigh | 0.34959 | 0.34959 | 0.34959 | 0.0 | 1.96 Comm | 0.42165 | 0.42165 | 0.42165 | 0.0 | 2.37 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0017579 | 0.0017579 | 0.0017579 | 0.0 | 0.01 Other | | 1.129 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45811 ave 45811 max 45811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45811 Ave neighs/atom = 394.922 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 : 872861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872861 -334.98507 -334.98507 -47.174446 401.22359 -341.75968 -200.98726 -334.98507 0 872900 -334.98552 -334.98552 -11.893258 -34.659759 7.434142 -8.4541569 -334.98552 0 873000 -334.98554 -334.98554 1.2494484 -4.6644017 2.8236606 5.5890864 -334.98554 0 873100 -334.98554 -334.98554 -0.1408549 -0.13568083 -0.076948178 -0.2099357 -334.98554 0 873200 -334.98554 -334.98554 0.15195603 0.22291462 0.13235358 0.10059989 -334.98554 0 873300 -334.98554 -334.98554 0.017529071 0.1123361 0.073737237 -0.13348613 -334.98554 0 873400 -334.98554 -334.98554 -0.0095731779 -0.003972859 -0.016288895 -0.0084577801 -334.98554 0 873479 -334.98554 -334.98554 -0.00023760735 0.0024911148 0.00028704485 -0.0034909817 -334.98554 0 Loop time of 17.8477 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.985066112 -334.985544133 -334.985544133 Force two-norm initial, final = 0.676767 5.18407e-06 Force max component initial, final = 0.478832 4.16653e-06 Final line search alpha, max atom move = 1 4.16653e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.458 | 16.458 | 16.458 | 0.0 | 92.21 Neigh | 0.37115 | 0.37115 | 0.37115 | 0.0 | 2.08 Comm | 0.2848 | 0.2848 | 0.2848 | 0.0 | 1.60 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0018322 | 0.0018322 | 0.0018322 | 0.0 | 0.01 Other | | 0.7317 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46043 ave 46043 max 46043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46043 Ave neighs/atom = 396.922 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 : 873479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873479 -335.00186 -335.00186 -23.276936 391.02092 -359.33762 -101.5141 -335.00186 0 873500 -335.00211 -335.00211 -3.8486319 -3.7871594 -7.0588139 -0.69992244 -335.00211 0 873600 -335.00212 -335.00212 -0.27556747 0.13452728 -0.81181344 -0.14941625 -335.00212 0 873700 -335.00213 -335.00213 -0.30953171 -0.27638048 -0.40696765 -0.245247 -335.00213 0 873800 -335.00213 -335.00213 -0.093534469 -0.013038528 0.043756876 -0.31132176 -335.00213 0 873900 -335.00213 -335.00213 0.00058179733 0.00057260359 0.00054652912 0.00062625926 -335.00213 0 874000 -335.00213 -335.00213 5.4368308e-06 2.7481394e-06 1.4542835e-05 -9.8048194e-07 -335.00213 0 874100 -335.00213 -335.00213 1.1466025e-08 4.7782144e-09 1.5264718e-08 1.4355142e-08 -335.00213 0 874130 -335.00213 -335.00213 3.7366218e-09 2.0389573e-09 6.1698878e-10 8.5539194e-09 -335.00213 0 Loop time of 18.6036 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.001863348 -335.002125309 -335.002125309 Force two-norm initial, final = 0.646325 1.39632e-11 Force max component initial, final = 0.466626 1.02082e-11 Final line search alpha, max atom move = 1 1.02082e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.467 | 17.467 | 17.467 | 0.0 | 93.89 Neigh | 0.10677 | 0.10677 | 0.10677 | 0.0 | 0.57 Comm | 0.25153 | 0.25153 | 0.25153 | 0.0 | 1.35 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.0019021 | 0.0019021 | 0.0019021 | 0.0 | 0.01 Other | | 0.7761 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46051 ave 46051 max 46051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46051 Ave neighs/atom = 396.991 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874130 -334.99678 -334.99678 9.9396885 360.34251 -365.10325 34.57981 -334.99678 0 874200 -334.99697 -334.99697 1.24161 0.40729364 1.3666499 1.9508864 -334.99697 0 874300 -334.99697 -334.99697 1.5742199 3.2392072 2.0457304 -0.56227799 -334.99697 0 874400 -334.99697 -334.99697 0.30028395 0.65943555 -0.51226535 0.75368167 -334.99697 0 874500 -334.99697 -334.99697 0.22762433 0.33389786 0.17999756 0.16897756 -334.99697 0 874600 -334.99697 -334.99697 -0.0051364631 -0.0083489917 0.012556949 -0.019617346 -334.99697 0 874673 -334.99697 -334.99697 -0.0001653358 -0.00034360502 -0.0013827903 0.001230388 -334.99697 0 Loop time of 15.4402 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 = -334.996783695 -334.996967497 -334.996967497 Force two-norm initial, final = 0.613849 5.72342e-06 Force max component initial, final = 0.435684 1.65074e-06 Final line search alpha, max atom move = 1 1.65074e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.654 | 14.654 | 14.654 | 0.0 | 94.91 Neigh | 0.049588 | 0.049588 | 0.049588 | 0.0 | 0.32 Comm | 0.15969 | 0.15969 | 0.15969 | 0.0 | 1.03 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.01 Other | | 0.5749 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46255 ave 46255 max 46255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46255 Ave neighs/atom = 398.75 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 : 874673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874673 -334.96463 -334.96463 44.446537 291.02955 -361.89537 204.20543 -334.96463 0 874700 -334.96506 -334.96506 -0.34402159 -0.082313309 -3.7807795 2.831028 -334.96506 0 874800 -334.96509 -334.96509 -3.0946852 1.5478058 -8.0238205 -2.808041 -334.96509 0 874900 -334.96509 -334.96509 -0.08091659 0.55333438 0.15142398 -0.94750813 -334.96509 0 875000 -334.96509 -334.96509 -0.071380086 0.41722852 -0.34413826 -0.28723052 -334.96509 0 875081 -334.96509 -334.96509 0.0055661753 0.0041353678 0.0077826322 0.004780526 -334.96509 0 Loop time of 12.069 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 = -334.964625491 -334.965091412 -334.965091412 Force two-norm initial, final = 0.609864 1.28931e-05 Force max component initial, final = 0.431863 9.29113e-06 Final line search alpha, max atom move = 1 9.29113e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.945 | 10.945 | 10.945 | 0.0 | 90.69 Neigh | 0.50726 | 0.50726 | 0.50726 | 0.0 | 4.20 Comm | 0.20684 | 0.20684 | 0.20684 | 0.0 | 1.71 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.029766 | 0.029766 | 0.029766 | 0.0 | 0.25 Other | | 0.38 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46247 ave 46247 max 46247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46247 Ave neighs/atom = 398.681 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 : 875081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875081 -334.90282 -334.90282 75.942135 190.3408 -342.28169 379.7673 -334.90282 0 875100 -334.90392 -334.90392 -19.464875 24.290618 -48.852369 -33.832873 -334.90392 0 875200 -334.90406 -334.90406 -0.37193125 5.329319 -3.0913785 -3.3537343 -334.90406 0 875300 -334.90406 -334.90406 0.29614936 0.43448725 -0.32110926 0.77507009 -334.90406 0 875400 -334.90406 -334.90406 -0.0029884804 0.13263149 -0.089821542 -0.05177539 -334.90406 0 875500 -334.90406 -334.90406 -0.0021986527 -0.0021970496 -0.00060777461 -0.0037911339 -334.90406 0 875600 -334.90406 -334.90406 -0.00016524971 0.0016842252 0.00057023518 -0.0027502095 -334.90406 0 875700 -334.90406 -334.90406 -1.5458807e-06 1.1472411e-06 -3.4253909e-06 -2.3594923e-06 -334.90406 0 875800 -334.90406 -334.90406 1.2309738e-08 9.8341577e-09 1.532401e-08 1.1771048e-08 -334.90406 0 875900 -334.90406 -334.90406 -1.615708e-09 -6.0830752e-09 6.4234507e-09 -5.1874994e-09 -334.90406 0 875949 -334.90406 -334.90406 -1.6379451e-08 2.5008376e-09 -3.2855143e-08 -1.8784048e-08 -334.90406 0 Loop time of 25.1017 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.902821288 -334.904059914 -334.904059914 Force two-norm initial, final = 0.665565 6.02942e-11 Force max component initial, final = 0.453216 3.92256e-11 Final line search alpha, max atom move = 1 3.92256e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.361 | 23.361 | 23.361 | 0.0 | 93.06 Neigh | 0.44553 | 0.44553 | 0.44553 | 0.0 | 1.77 Comm | 0.30975 | 0.30975 | 0.30975 | 0.0 | 1.23 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.01881 | 0.01881 | 0.01881 | 0.0 | 0.07 Other | | 0.9663 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46220 ave 46220 max 46220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46220 Ave neighs/atom = 398.448 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 : 875949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875949 -334.81242 -334.81242 113.79314 88.84257 -311.78435 564.3212 -334.81242 0 876000 -334.81483 -334.81483 -2.6614608 -6.9385813 -1.6904416 0.64464057 -334.81483 0 876100 -334.81492 -334.81492 1.3174689 3.4090363 0.43297957 0.11039079 -334.81492 0 876200 -334.81492 -334.81492 0.046981795 1.2177698 -1.2292209 0.15239645 -334.81492 0 876300 -334.81492 -334.81492 0.071442485 0.044819504 0.11726504 0.052242908 -334.81492 0 876400 -334.81492 -334.81492 -0.008547949 -0.067398277 0.084160418 -0.042405988 -334.81492 0 876500 -334.81492 -334.81492 0.00059130294 0.00046742051 0.00042636401 0.00088012432 -334.81492 0 876532 -334.81492 -334.81492 0.0032998707 0.0017235888 0.0041383532 0.0040376701 -334.81492 0 Loop time of 17.0065 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 = -334.812416611 -334.814922469 -334.814922469 Force two-norm initial, final = 0.802926 7.23208e-06 Force max component initial, final = 0.673532 4.94122e-06 Final line search alpha, max atom move = 1 4.94122e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.609 | 15.609 | 15.609 | 0.0 | 91.78 Neigh | 0.43621 | 0.43621 | 0.43621 | 0.0 | 2.56 Comm | 0.32645 | 0.32645 | 0.32645 | 0.0 | 1.92 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0016601 | 0.0016601 | 0.0016601 | 0.0 | 0.01 Other | | 0.6332 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46202 ave 46202 max 46202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46202 Ave neighs/atom = 398.293 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 : 876532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876532 -334.69771 -334.69771 145.84329 -22.173526 -271.27684 730.98023 -334.69771 0 876600 -334.70157 -334.70157 3.1428842 5.4869567 5.980953 -2.0392571 -334.70157 0 876700 -334.70171 -334.70171 -1.1577998 -1.778336 0.17643138 -1.8714947 -334.70171 0 876800 -334.70171 -334.70171 0.064412712 0.093017505 0.12696006 -0.02673943 -334.70171 0 876900 -334.70171 -334.70171 -0.033789733 -0.038376027 -0.033773798 -0.029219374 -334.70171 0 876953 -334.70171 -334.70171 -0.00059349441 -0.01096722 0.0071842563 0.0020024809 -334.70171 0 Loop time of 12.5297 on 1 procs for 421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.697707668 -334.701709818 -334.701709818 Force two-norm initial, final = 0.966929 1.59554e-05 Force max component initial, final = 0.872578 1.30952e-05 Final line search alpha, max atom move = 1 1.30952e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.235 | 11.235 | 11.235 | 0.0 | 89.67 Neigh | 0.53044 | 0.53044 | 0.53044 | 0.0 | 4.23 Comm | 0.20412 | 0.20412 | 0.20412 | 0.0 | 1.63 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.01 Other | | 0.5582 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46174 ave 46174 max 46174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46174 Ave neighs/atom = 398.052 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876953 -334.56537 -334.56537 160.20719 -132.93474 -233.44681 847.00313 -334.56537 0 877000 -334.57044 -334.57044 -1.8750401 -19.386324 -4.7062716 18.467475 -334.57044 0 877100 -334.57064 -334.57064 -0.54981699 -0.53039557 -0.92776317 -0.19129224 -334.57064 0 877200 -334.57065 -334.57065 -1.2328574 -0.94068282 -1.3206172 -1.437272 -334.57065 0 877300 -334.57065 -334.57065 0.12065972 0.048372283 -0.005453322 0.31906021 -334.57065 0 877400 -334.57065 -334.57065 -0.044514113 -0.067044164 -0.022891502 -0.043606674 -334.57065 0 877500 -334.57065 -334.57065 -0.0064227854 -0.018224557 -0.0078085372 0.0067647381 -334.57065 0 877600 -334.57065 -334.57065 -2.6930717e-05 -8.6779322e-05 1.5332474e-05 -9.3453047e-06 -334.57065 0 877700 -334.57065 -334.57065 9.243757e-07 1.7386015e-06 1.7156971e-06 -6.8117151e-07 -334.57065 0 877743 -334.57065 -334.57065 5.92527e-08 -7.1412505e-08 2.5870358e-07 -9.5329719e-09 -334.57065 0 Loop time of 23.1529 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 = -334.565366891 -334.570646533 -334.570646533 Force two-norm initial, final = 1.10366 3.23938e-10 Force max component initial, final = 1.01128 3.08985e-10 Final line search alpha, max atom move = 1 3.08985e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.732 | 20.732 | 20.732 | 0.0 | 89.54 Neigh | 0.63303 | 0.63303 | 0.63303 | 0.0 | 2.73 Comm | 0.42391 | 0.42391 | 0.42391 | 0.0 | 1.83 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.022403 | 0.022403 | 0.022403 | 0.0 | 0.10 Other | | 1.341 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46332 ave 46332 max 46332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46332 Ave neighs/atom = 399.414 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 : 877743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877743 -334.42306 -334.42306 180.49742 -212.47457 -191.06487 945.03172 -334.42306 0 877800 -334.42912 -334.42912 27.615073 39.901488 3.0815861 39.862145 -334.42912 0 877900 -334.42927 -334.42927 1.5910091 0.50848553 1.2248884 3.0396533 -334.42927 0 878000 -334.42928 -334.42928 2.4653748 2.9381275 1.314745 3.1432521 -334.42928 0 878100 -334.42928 -334.42928 0.25930321 -0.25943303 0.08562186 0.9517208 -334.42928 0 878200 -334.42928 -334.42928 0.047644196 0.11743134 0.033678799 -0.0081775507 -334.42928 0 878300 -334.42928 -334.42928 0.14176135 -0.076550002 0.40437443 0.097459639 -334.42928 0 878379 -334.42928 -334.42928 -0.01813659 -0.027381938 -0.026806138 -0.00022169334 -334.42928 0 Loop time of 18.6521 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 = -334.423058184 -334.429278727 -334.429278727 Force two-norm initial, final = 1.22492 4.73727e-05 Force max component initial, final = 1.12859 3.27166e-05 Final line search alpha, max atom move = 1 3.27166e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.932 | 16.932 | 16.932 | 0.0 | 90.78 Neigh | 0.65186 | 0.65186 | 0.65186 | 0.0 | 3.49 Comm | 0.28721 | 0.28721 | 0.28721 | 0.0 | 1.54 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0016165 | 0.0016165 | 0.0016165 | 0.0 | 0.01 Other | | 0.779 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46316 ave 46316 max 46316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46316 Ave neighs/atom = 399.276 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 : 878379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878379 -334.27816 -334.27816 188.30214 -258.42034 -159.59312 982.91989 -334.27816 0 878400 -334.284 -334.284 23.023551 39.237473 25.931247 3.9019341 -334.284 0 878500 -334.28467 -334.28467 0.41595561 -9.3124334 -1.9994065 12.559707 -334.28467 0 878600 -334.2847 -334.2847 -0.90042891 -0.038360141 -2.0886501 -0.5742765 -334.2847 0 878700 -334.28471 -334.28471 -0.16184789 -0.91818826 0.26591588 0.16672872 -334.28471 0 878800 -334.28471 -334.28471 -0.010077006 0.054830282 0.073540816 -0.15860212 -334.28471 0 878900 -334.28471 -334.28471 0.00036369382 0.0060434291 0.0067829303 -0.011735278 -334.28471 0 878911 -334.28471 -334.28471 0.02381573 0.0037729729 0.023884143 0.043790075 -334.28471 0 Loop time of 16.0683 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 = -334.278161864 -334.284706126 -334.284706126 Force two-norm initial, final = 1.27565 6.57056e-05 Force max component initial, final = 1.17416 5.22973e-05 Final line search alpha, max atom move = 1 5.22973e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.201 | 14.201 | 14.201 | 0.0 | 88.38 Neigh | 0.82599 | 0.82599 | 0.82599 | 0.0 | 5.14 Comm | 0.34919 | 0.34919 | 0.34919 | 0.0 | 2.17 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.017759 | 0.017759 | 0.017759 | 0.0 | 0.11 Other | | 0.6739 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46240 ave 46240 max 46240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46240 Ave neighs/atom = 398.621 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 : 878911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878911 -334.13739 -334.13739 191.93407 -293.19448 -123.78332 992.78001 -334.13739 0 879000 -334.14367 -334.14367 -6.3649765 44.796654 -26.628752 -37.262832 -334.14367 0 879100 -334.14376 -334.14376 0.41490494 -0.57481474 -3.9063773 5.7259069 -334.14376 0 879200 -334.14376 -334.14376 0.072510426 1.04279 -0.53633866 -0.28892006 -334.14376 0 879300 -334.14376 -334.14376 -1.9187606 -1.8712285 -3.1195694 -0.76548403 -334.14376 0 879400 -334.14376 -334.14376 0.20822068 0.33359621 0.20080961 0.09025623 -334.14376 0 879500 -334.14376 -334.14376 0.17115921 0.061139933 0.16744979 0.28488789 -334.14376 0 879572 -334.14376 -334.14376 0.035020461 0.074720229 -0.048184506 0.078525661 -334.14376 0 Loop time of 19.5699 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 = -334.137391659 -334.143762971 -334.143762971 Force two-norm initial, final = 1.2904 0.000148235 Force max component initial, final = 1.1863 9.38128e-05 Final line search alpha, max atom move = 1 9.38128e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.493 | 17.493 | 17.493 | 0.0 | 89.39 Neigh | 0.78558 | 0.78558 | 0.78558 | 0.0 | 4.01 Comm | 0.33799 | 0.33799 | 0.33799 | 0.0 | 1.73 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.021966 | 0.021966 | 0.021966 | 0.0 | 0.11 Other | | 0.9312 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46208 ave 46208 max 46208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46208 Ave neighs/atom = 398.345 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 : 879572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879572 -334.15543 -334.15543 -15.022493 4.642022 16.462446 -66.171948 -334.15543 0 879600 -334.15547 -334.15547 2.3201002 2.5146768 -3.7448149 8.1904386 -334.15547 0 879700 -334.15547 -334.15547 -0.024487903 1.2815218 -1.312485 -0.042500529 -334.15547 0 879800 -334.15547 -334.15547 -0.07773935 -0.12759892 -0.19379614 0.088177012 -334.15547 0 879900 -334.15547 -334.15547 -0.0040089422 -0.0086069344 0.0011639858 -0.0045838781 -334.15547 0 880000 -334.15547 -334.15547 1.7284827e-06 1.9286619e-05 -2.4677476e-05 1.0576305e-05 -334.15547 0 880056 -334.15547 -334.15547 1.3448152e-08 2.4037596e-07 2.2334118e-07 -4.2337269e-07 -334.15547 0 Loop time of 13.7912 on 1 procs for 484 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.155429804 -334.155468942 -334.155468942 Force two-norm initial, final = 0.0860179 7.32601e-10 Force max component initial, final = 0.0790968 5.06071e-10 Final line search alpha, max atom move = 1 5.06071e-10 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.977 | 12.977 | 12.977 | 0.0 | 94.09 Neigh | 0.10786 | 0.10786 | 0.10786 | 0.0 | 0.78 Comm | 0.21636 | 0.21636 | 0.21636 | 0.0 | 1.57 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.01 Other | | 0.489 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46212 ave 46212 max 46212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46212 Ave neighs/atom = 398.379 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 : 880056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880056 -334.01907 -334.01907 189.54777 -290.02866 -88.241813 946.9138 -334.01907 0 880100 -334.02433 -334.02433 36.77775 29.816103 -33.881686 114.39883 -334.02433 0 880200 -334.02459 -334.02459 2.1164589 -1.0310593 2.6607688 4.719667 -334.02459 0 880300 -334.02459 -334.02459 -0.27964584 -0.74290297 -0.82131264 0.72527809 -334.02459 0 880400 -334.02459 -334.02459 -0.084286784 -0.30180147 -0.33766991 0.38661104 -334.02459 0 880500 -334.02459 -334.02459 0.12168915 0.14253196 0.19991254 0.022622966 -334.02459 0 880600 -334.02459 -334.02459 0.24599746 0.17504724 0.27876654 0.28417859 -334.02459 0 880700 -334.02459 -334.02459 -0.072841858 -0.047437266 -0.031755962 -0.13933235 -334.02459 0 880800 -334.02459 -334.02459 0.0051228234 0.020675753 0.033877571 -0.039184853 -334.02459 0 880895 -334.02459 -334.02459 0.01343992 -0.010051943 0.047576372 0.0027953321 -334.02459 0 Loop time of 24.2741 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 = -334.019068689 -334.024594963 -334.024594963 Force two-norm initial, final = 1.22931 6.01854e-05 Force max component initial, final = 1.13184 5.68826e-05 Final line search alpha, max atom move = 1 5.68826e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.9 | 21.9 | 21.9 | 0.0 | 90.22 Neigh | 0.92401 | 0.92401 | 0.92401 | 0.0 | 3.81 Comm | 0.31632 | 0.31632 | 0.31632 | 0.0 | 1.30 Output | 0.020683 | 0.020683 | 0.020683 | 0.0 | 0.09 Modify | 0.0018966 | 0.0018966 | 0.0018966 | 0.0 | 0.01 Other | | 1.111 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46172 ave 46172 max 46172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46172 Ave neighs/atom = 398.034 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 : 880895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880895 -333.90205 -333.90205 169.49855 -291.17234 -58.287587 857.95559 -333.90205 0 880900 -333.90505 -333.90505 -74.877626 -16.520671 -127.48806 -80.624146 -333.90505 0 881000 -333.9065 -333.9065 14.284374 29.877541 12.30039 0.67519049 -333.9065 0 881100 -333.90654 -333.90654 3.8495176 6.9394759 2.5532409 2.0558359 -333.90654 0 881200 -333.90655 -333.90655 -0.14556151 1.119191 0.041943764 -1.5978192 -333.90655 0 881300 -333.90655 -333.90655 -0.071168607 -0.60329679 0.0270041 0.36278687 -333.90655 0 881400 -333.90655 -333.90655 0.29089413 0.51916486 -0.015200356 0.36871787 -333.90655 0 881500 -333.90655 -333.90655 -0.0011392914 0.044784427 0.0031255301 -0.051327832 -333.90655 0 881600 -333.90655 -333.90655 -0.0015698013 -0.0029006195 -0.0021354024 0.00032661789 -333.90655 0 881672 -333.90655 -333.90655 -1.5966863e-06 0.00082511759 5.9942352e-05 -0.00088985 -333.90655 0 Loop time of 22.6952 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 = -333.902053167 -333.906546153 -333.906546153 Force two-norm initial, final = 1.12216 1.78213e-06 Force max component initial, final = 1.02583 1.06381e-06 Final line search alpha, max atom move = 1 1.06381e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.448 | 20.448 | 20.448 | 0.0 | 90.10 Neigh | 0.95442 | 0.95442 | 0.95442 | 0.0 | 4.21 Comm | 0.22778 | 0.22778 | 0.22778 | 0.0 | 1.00 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.0020654 | 0.0020654 | 0.0020654 | 0.0 | 0.01 Other | | 1.062 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46134 ave 46134 max 46134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46134 Ave neighs/atom = 397.707 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 : 881672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881672 -333.80095 -333.80095 145.30113 -261.29522 -47.155356 744.35395 -333.80095 0 881700 -333.80402 -333.80402 0.94175599 -6.1466334 10.127751 -1.15585 -333.80402 0 881800 -333.8043 -333.8043 -2.0075354 -3.1202711 -0.34981051 -2.5525246 -333.8043 0 881900 -333.8043 -333.8043 0.30712597 1.5144296 0.36942585 -0.96247753 -333.8043 0 882000 -333.8043 -333.8043 0.19835132 0.20344862 0.2194839 0.17212146 -333.8043 0 882096 -333.8043 -333.8043 0.010080991 0.0090190014 0.010995448 0.010228525 -333.8043 0 Loop time of 12.6615 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 = -333.800946817 -333.80430499 -333.80430499 Force two-norm initial, final = 0.97673 2.64455e-05 Force max component initial, final = 0.890261 1.31532e-05 Final line search alpha, max atom move = 1 1.31532e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.946 | 10.946 | 10.946 | 0.0 | 86.45 Neigh | 0.75202 | 0.75202 | 0.75202 | 0.0 | 5.94 Comm | 0.17603 | 0.17603 | 0.17603 | 0.0 | 1.39 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.01 Other | | 0.7865 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46133 ave 46133 max 46133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46133 Ave neighs/atom = 397.698 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 : 882096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882096 -333.71786 -333.71786 121.25973 -223.02032 -31.131573 617.93109 -333.71786 0 882100 -333.71936 -333.71936 99.398738 250.92995 -12.591317 59.857581 -333.71936 0 882200 -333.72014 -333.72014 -7.611764 -12.446199 -20.133235 9.7441424 -333.72014 0 882300 -333.72014 -333.72014 0.074993609 -0.50980381 -0.57998997 1.3147746 -333.72014 0 882400 -333.72014 -333.72014 -0.26150883 -0.2720201 -0.59069158 0.078185183 -333.72014 0 882500 -333.72014 -333.72014 -0.0063923061 -0.012713017 -0.00044651754 -0.0060173836 -333.72014 0 882600 -333.72014 -333.72014 -7.9363952e-07 2.2403879e-07 3.4119044e-07 -2.9461478e-06 -333.72014 0 882700 -333.72014 -333.72014 -1.6557045e-08 1.2903232e-08 -4.7408806e-08 -1.516556e-08 -333.72014 0 882740 -333.72014 -333.72014 -7.4245388e-09 7.1359372e-09 -2.3862456e-08 -5.5470978e-09 -333.72014 0 Loop time of 18.6747 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 = -333.717858197 -333.72013974 -333.72013974 Force two-norm initial, final = 0.812474 4.18304e-11 Force max component initial, final = 0.739244 2.85516e-11 Final line search alpha, max atom move = 1 2.85516e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.77 | 16.77 | 16.77 | 0.0 | 89.80 Neigh | 0.59621 | 0.59621 | 0.59621 | 0.0 | 3.19 Comm | 0.30038 | 0.30038 | 0.30038 | 0.0 | 1.61 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0016737 | 0.0016737 | 0.0016737 | 0.0 | 0.01 Other | | 1.006 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 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 : 882740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882740 -333.6542 -333.6542 95.12444 -176.45093 -18.030433 479.85468 -333.6542 0 882800 -333.65548 -333.65548 4.869701 -4.3262395 14.393882 4.5414603 -333.65548 0 882900 -333.65555 -333.65555 -2.5394077 -0.53363057 -7.7486768 0.66408428 -333.65555 0 883000 -333.65556 -333.65556 1.0141603 0.26465977 2.3795568 0.39826434 -333.65556 0 883100 -333.65556 -333.65556 0.43997019 -2.3289209 3.1515769 0.49725458 -333.65556 0 883200 -333.65556 -333.65556 0.017542344 -0.03089319 0.0013577448 0.082162477 -333.65556 0 883300 -333.65556 -333.65556 -0.0077560969 -0.0087138057 -0.0067943189 -0.0077601662 -333.65556 0 883342 -333.65556 -333.65556 -0.00016498794 -0.00012078232 -0.00039305548 1.8873981e-05 -333.65556 0 Loop time of 17.6155 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 = -333.654204538 -333.655560823 -333.655560823 Force two-norm initial, final = 0.631526 1.05136e-06 Force max component initial, final = 0.574183 4.70377e-07 Final line search alpha, max atom move = 1 4.70377e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.643 | 15.643 | 15.643 | 0.0 | 88.80 Neigh | 0.74701 | 0.74701 | 0.74701 | 0.0 | 4.24 Comm | 0.35504 | 0.35504 | 0.35504 | 0.0 | 2.02 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0014687 | 0.0014687 | 0.0014687 | 0.0 | 0.01 Other | | 0.8683 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 883342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883342 -333.6111 -333.6111 58.595156 -128.6494 -13.937659 318.37253 -333.6111 0 883400 -333.61171 -333.61171 0.64037695 1.4461605 -0.33567857 0.81064892 -333.61171 0 883500 -333.61172 -333.61172 -1.4773492 -1.5282789 -1.9636458 -0.94012285 -333.61172 0 883600 -333.61172 -333.61172 -1.1629507 0.067159763 -1.6583856 -1.8976262 -333.61172 0 883700 -333.61172 -333.61172 -0.19487122 -0.23454273 -0.18549951 -0.16457142 -333.61172 0 883800 -333.61172 -333.61172 -0.0031205102 0.0022401056 -0.022794252 0.011192616 -333.61172 0 883900 -333.61172 -333.61172 -0.0012809823 0.00044943687 -0.0019874043 -0.0023049794 -333.61172 0 883909 -333.61172 -333.61172 9.1288066e-05 0.00039175026 -9.1403299e-06 -0.00010874574 -333.61172 0 Loop time of 16.1929 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.611098535 -333.611717891 -333.611717891 Force two-norm initial, final = 0.42453 6.15032e-07 Force max component initial, final = 0.381021 4.68927e-07 Final line search alpha, max atom move = 1 4.68927e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.873 | 14.873 | 14.873 | 0.0 | 91.85 Neigh | 0.23001 | 0.23001 | 0.23001 | 0.0 | 1.42 Comm | 0.26491 | 0.26491 | 0.26491 | 0.0 | 1.64 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0013437 | 0.0013437 | 0.0013437 | 0.0 | 0.01 Other | | 0.8231 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 397.552 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 : 883909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883909 -333.58905 -333.58905 26.553743 -72.169495 -8.7707905 160.60152 -333.58905 0 884000 -333.58921 -333.58921 -0.33941808 3.7622226 -2.5091887 -2.2712881 -333.58921 0 884100 -333.58921 -333.58921 -1.4199237 -1.9546569 -2.8187776 0.5136634 -333.58921 0 884200 -333.58921 -333.58921 -1.1513998 -2.3099341 -0.5719788 -0.57228665 -333.58921 0 884300 -333.58921 -333.58921 0.34293409 -0.071541798 -0.24624774 1.3465918 -333.58921 0 884400 -333.58921 -333.58921 -0.17134482 0.079340354 -0.19110369 -0.40227113 -333.58921 0 884500 -333.58921 -333.58921 0.0020039173 -0.10134254 0.099570552 0.0077837361 -333.58921 0 884600 -333.58921 -333.58921 0.0090871295 0.048394792 -0.033258679 0.012125275 -333.58921 0 884700 -333.58921 -333.58921 9.2800065e-05 8.5621832e-05 7.9623971e-05 0.00011315439 -333.58921 0 884751 -333.58921 -333.58921 -8.5077229e-08 -5.0491155e-06 3.8410891e-06 9.5279469e-07 -333.58921 0 Loop time of 23.9201 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.589046757 -333.58921406 -333.58921406 Force two-norm initial, final = 0.218003 8.39735e-09 Force max component initial, final = 0.192225 6.04391e-09 Final line search alpha, max atom move = 1 6.04391e-09 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.935 | 21.935 | 21.935 | 0.0 | 91.70 Neigh | 0.35703 | 0.35703 | 0.35703 | 0.0 | 1.49 Comm | 0.35819 | 0.35819 | 0.35819 | 0.0 | 1.50 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.002183 | 0.002183 | 0.002183 | 0.0 | 0.01 Other | | 1.268 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46104 ave 46104 max 46104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46104 Ave neighs/atom = 397.448 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884751 -333.58833 -333.58833 1.2379291 -6.7060014 4.0603172 6.3594715 -333.58833 0 884800 -333.58834 -333.58834 0.035462055 2.4681522 2.157548 -4.519314 -333.58834 0 884900 -333.58834 -333.58834 0.7594148 1.1193626 1.1029711 0.055910722 -333.58834 0 885000 -333.58834 -333.58834 -0.10028725 0.20747475 -0.29810912 -0.21022739 -333.58834 0 885100 -333.58834 -333.58834 0.083634561 0.16926745 -0.010506446 0.092142676 -333.58834 0 885194 -333.58834 -333.58834 0.00056123814 -0.0072871841 0.0076972202 0.0012736783 -333.58834 0 Loop time of 12.5188 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.58832523 -333.588337011 -333.588337011 Force two-norm initial, final = 0.0188328 1.29814e-05 Force max component initial, final = 0.00802688 9.21331e-06 Final line search alpha, max atom move = 1 9.21331e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.47 | 11.47 | 11.47 | 0.0 | 91.62 Neigh | 0.0089109 | 0.0089109 | 0.0089109 | 0.0 | 0.07 Comm | 0.26926 | 0.26926 | 0.26926 | 0.0 | 2.15 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.01 Other | | 0.7697 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 885194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885194 -333.609 -333.609 -22.195269 62.930276 14.00247 -143.51855 -333.609 0 885200 -333.6091 -333.6091 -16.308002 -25.883525 -11.927697 -11.112784 -333.6091 0 885300 -333.60914 -333.60914 2.3062149 2.1749121 4.3359785 0.40775407 -333.60914 0 885400 -333.60914 -333.60914 -0.68807364 0.067351962 -0.38899935 -1.7425735 -333.60914 0 885500 -333.60914 -333.60914 0.066343776 1.0011138 -0.27136487 -0.53071763 -333.60914 0 885600 -333.60914 -333.60914 0.015624306 0.091451274 0.010907594 -0.055485951 -333.60914 0 885700 -333.60914 -333.60914 1.05633e-05 1.2796212e-05 6.8747227e-05 -4.985354e-05 -333.60914 0 885800 -333.60914 -333.60914 -1.2689999e-06 -4.2247407e-06 2.1650588e-06 -1.7473178e-06 -333.60914 0 885900 -333.60914 -333.60914 6.9750407e-09 1.3474082e-08 -3.8405061e-09 1.1291546e-08 -333.60914 0 885925 -333.60914 -333.60914 -1.5506183e-08 -2.8553565e-08 -1.6845017e-08 -1.1199665e-09 -333.60914 0 Loop time of 20.8437 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 = -333.608998953 -333.609140549 -333.609140549 Force two-norm initial, final = 0.194914 4.6503e-11 Force max component initial, final = 0.171788 3.4175e-11 Final line search alpha, max atom move = 1 3.4175e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.483 | 19.483 | 19.483 | 0.0 | 93.47 Neigh | 0.12493 | 0.12493 | 0.12493 | 0.0 | 0.60 Comm | 0.29189 | 0.29189 | 0.29189 | 0.0 | 1.40 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.0020092 | 0.0020092 | 0.0020092 | 0.0 | 0.01 Other | | 0.9414 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46104 ave 46104 max 46104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46104 Ave neighs/atom = 397.448 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 : 885925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885925 -333.65086 -333.65086 -57.062609 108.84082 22.769196 -302.79785 -333.65086 0 886000 -333.65141 -333.65141 7.2867899 16.821726 5.79867 -0.7600267 -333.65141 0 886100 -333.65143 -333.65143 1.1545413 2.6766465 1.07052 -0.28354253 -333.65143 0 886200 -333.65143 -333.65143 -0.27757728 -0.19357976 0.069939341 -0.70909142 -333.65143 0 886300 -333.65143 -333.65143 -0.0072037093 -0.0267782 -0.053119264 0.058286335 -333.65143 0 886400 -333.65143 -333.65143 -0.031514038 -0.020483881 0.0082892565 -0.08234749 -333.65143 0 886500 -333.65143 -333.65143 -0.0019039559 -0.00097221692 -0.0019071728 -0.002832478 -333.65143 0 886600 -333.65143 -333.65143 -2.0024142e-05 -2.9715045e-06 -3.5426994e-05 -2.1673929e-05 -333.65143 0 886700 -333.65143 -333.65143 -4.2941012e-06 -3.9480401e-06 -5.0747266e-06 -3.8595369e-06 -333.65143 0 886761 -333.65143 -333.65143 -1.0405949e-08 -9.6059387e-09 -1.1561101e-08 -1.0050809e-08 -333.65143 0 Loop time of 24.3029 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 = -333.650863743 -333.651431279 -333.651431279 Force two-norm initial, final = 0.398493 3.75421e-11 Force max component initial, final = 0.362424 1.38365e-11 Final line search alpha, max atom move = 1 1.38365e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.785 | 21.785 | 21.785 | 0.0 | 89.64 Neigh | 0.72417 | 0.72417 | 0.72417 | 0.0 | 2.98 Comm | 0.54995 | 0.54995 | 0.54995 | 0.0 | 2.26 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.042686 | 0.042686 | 0.042686 | 0.0 | 0.18 Other | | 1.201 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7461 ave 7461 max 7461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46105 ave 46105 max 46105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46105 Ave neighs/atom = 397.457 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 : 886761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886761 -333.71333 -333.71333 -88.841136 159.34057 21.954737 -447.81871 -333.71333 0 886800 -333.71448 -333.71448 19.789688 17.903966 5.9919656 35.473132 -333.71448 0 886900 -333.71458 -333.71458 -3.0046094 -8.6220146 0.21321352 -0.60502719 -333.71458 0 887000 -333.71458 -333.71458 -0.41350759 -0.82478466 0.54549396 -0.96123208 -333.71458 0 887100 -333.71458 -333.71458 -0.18909415 0.049539053 -0.79127764 0.17445615 -333.71458 0 887200 -333.71458 -333.71458 -0.0010492342 0.001754104 0.0061810167 -0.011082823 -333.71458 0 887300 -333.71458 -333.71458 -3.0314018e-05 -3.4493842e-05 -2.5628725e-05 -3.0819487e-05 -333.71458 0 887371 -333.71458 -333.71458 1.906995e-06 -6.1083827e-06 1.0742908e-05 1.0864595e-06 -333.71458 0 Loop time of 17.9219 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 = -333.713334915 -333.714582118 -333.714582118 Force two-norm initial, final = 0.587773 1.54043e-08 Force max component initial, final = 0.535945 1.28555e-08 Final line search alpha, max atom move = 1 1.28555e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.037 | 16.037 | 16.037 | 0.0 | 89.48 Neigh | 0.69795 | 0.69795 | 0.69795 | 0.0 | 3.89 Comm | 0.20898 | 0.20898 | 0.20898 | 0.0 | 1.17 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.01 Other | | 0.9768 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887371 -333.7954 -333.7954 -111.75278 207.55441 33.724622 -576.53739 -333.7954 0 887400 -333.79725 -333.79725 11.748306 29.254948 -61.639436 67.629405 -333.79725 0 887500 -333.79751 -333.79751 4.5053121 5.3660182 2.4349026 5.7150157 -333.79751 0 887600 -333.79752 -333.79752 -0.56909831 0.17129512 -1.3689384 -0.50965164 -333.79752 0 887700 -333.79752 -333.79752 -0.37161456 -1.9334495 0.14371861 0.67488726 -333.79752 0 887800 -333.79752 -333.79752 -0.013041333 -0.037113802 0.0081057728 -0.01011597 -333.79752 0 887900 -333.79752 -333.79752 0.022210341 0.020343413 0.01739868 0.02888893 -333.79752 0 887970 -333.79752 -333.79752 0.0050993601 -0.00052232918 0.022649281 -0.0068288717 -333.79752 0 Loop time of 17.4581 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 = -333.795403929 -333.797518023 -333.797518023 Force two-norm initial, final = 0.758251 4.11426e-05 Force max component initial, final = 0.689882 2.70979e-05 Final line search alpha, max atom move = 1 2.70979e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.636 | 15.636 | 15.636 | 0.0 | 89.56 Neigh | 0.64085 | 0.64085 | 0.64085 | 0.0 | 3.67 Comm | 0.30889 | 0.30889 | 0.30889 | 0.0 | 1.77 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.01 Other | | 0.8708 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46089 ave 46089 max 46089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46089 Ave neighs/atom = 397.319 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 : 887970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887970 -333.89561 -333.89561 -128.78204 252.90318 47.686147 -686.93546 -333.89561 0 888000 -333.89833 -333.89833 -91.45518 -12.995278 -162.70474 -98.665518 -333.89833 0 888100 -333.89871 -333.89871 -3.8246776 -11.694539 4.4829984 -4.2624919 -333.89871 0 888200 -333.89871 -333.89871 0.34822143 -0.09964048 0.77557189 0.36873289 -333.89871 0 888300 -333.89871 -333.89871 0.0074462765 -0.042096612 0.071289195 -0.0068537541 -333.89871 0 888359 -333.89871 -333.89871 0.010251753 0.0088225295 -0.023493071 0.045425802 -333.89871 0 Loop time of 11.5235 on 1 procs for 389 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.895605903 -333.898710315 -333.898710315 Force two-norm initial, final = 0.906718 6.63495e-05 Force max component initial, final = 0.821814 5.43517e-05 Final line search alpha, max atom move = 1 5.43517e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.118 | 10.118 | 10.118 | 0.0 | 87.81 Neigh | 0.5075 | 0.5075 | 0.5075 | 0.0 | 4.40 Comm | 0.32741 | 0.32741 | 0.32741 | 0.0 | 2.84 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.01 Other | | 0.569 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 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 : 888359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888359 -334.01184 -334.01184 -144.33876 283.29394 64.889385 -781.1996 -334.01184 0 888400 -334.01557 -334.01557 15.336006 -47.409904 -6.4737997 99.891722 -334.01557 0 888500 -334.01593 -334.01593 2.4697302 17.555539 -7.4896698 -2.6566789 -334.01593 0 888600 -334.01596 -334.01596 -1.3394401 -3.3439171 -0.82517596 0.15077285 -334.01596 0 888700 -334.01596 -334.01596 -0.19969078 -0.04555804 -0.43249755 -0.12101675 -334.01596 0 888800 -334.01596 -334.01596 -0.0064201554 -0.0055216631 -0.0086361092 -0.005102694 -334.01596 0 888849 -334.01596 -334.01596 0.0098371587 0.007069347 0.0043920676 0.018050062 -334.01596 0 Loop time of 14.8374 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 = -334.011837992 -334.015956445 -334.015956445 Force two-norm initial, final = 1.03058 2.39593e-05 Force max component initial, final = 0.934363 2.15924e-05 Final line search alpha, max atom move = 1 2.15924e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.594 | 12.594 | 12.594 | 0.0 | 84.88 Neigh | 1.0794 | 1.0794 | 1.0794 | 0.0 | 7.27 Comm | 0.24736 | 0.24736 | 0.24736 | 0.0 | 1.67 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.01 Other | | 0.9151 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46080 ave 46080 max 46080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46080 Ave neighs/atom = 397.241 Neighbor list builds = 120 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 : 888849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888849 -334.14123 -334.14123 -164.52027 289.29405 84.017916 -866.87277 -334.14123 0 888900 -334.14597 -334.14597 -21.467871 -41.038773 -66.010534 42.645695 -334.14597 0 889000 -334.14631 -334.14631 10.765041 9.9226478 18.018963 4.3535133 -334.14631 0 889100 -334.14633 -334.14633 -1.5669708 -0.3938265 -2.010077 -2.2970088 -334.14633 0 889200 -334.14633 -334.14633 -0.021444781 0.068040736 0.086547449 -0.21892253 -334.14633 0 889300 -334.14633 -334.14633 -0.014302106 -0.10129554 -0.045699144 0.10408837 -334.14633 0 889400 -334.14633 -334.14633 -0.057353905 -0.012606098 -0.010150369 -0.14930525 -334.14633 0 889500 -334.14633 -334.14633 0.047638183 0.081285736 0.067589882 -0.0059610687 -334.14633 0 889600 -334.14633 -334.14633 -0.00081765248 -0.0073742191 -0.0010327466 0.0059540082 -334.14633 0 889700 -334.14633 -334.14633 -2.4813408e-05 -1.110769e-05 3.8452851e-05 -0.00010178538 -334.14633 0 889800 -334.14633 -334.14633 4.4384954e-07 3.6867348e-07 6.7210896e-07 2.9076619e-07 -334.14633 0 889900 -334.14633 -334.14633 -3.3928393e-09 -1.6019148e-09 -1.1681463e-08 3.1048596e-09 -334.14633 0 889989 -334.14633 -334.14633 -2.8494679e-09 1.2326107e-09 1.330531e-09 -1.1111546e-08 -334.14633 0 Loop time of 33.1018 on 1 procs for 1140 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.141230866 -334.146328706 -334.146328706 Force two-norm initial, final = 1.13436 1.55192e-11 Force max component initial, final = 1.03655 1.3289e-11 Final line search alpha, max atom move = 1 1.3289e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.939 | 29.939 | 29.939 | 0.0 | 90.45 Neigh | 1.0054 | 1.0054 | 1.0054 | 0.0 | 3.04 Comm | 0.71563 | 0.71563 | 0.71563 | 0.0 | 2.16 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.00 Modify | 0.0025182 | 0.0025182 | 0.0025182 | 0.0 | 0.01 Other | | 1.439 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 397.69 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 : 889989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889989 -334.27983 -334.27983 -177.50444 276.47671 110.79169 -919.78171 -334.27983 0 890000 -334.28417 -334.28417 132.92446 117.15792 154.80788 126.80757 -334.28417 0 890100 -334.2856 -334.2856 1.2906335 3.4255871 5.5290235 -5.08271 -334.2856 0 890200 -334.28566 -334.28566 -1.4817518 -1.9924902 -2.8288409 0.37607581 -334.28566 0 890300 -334.28567 -334.28567 2.0987395 2.8737119 0.81537488 2.6071316 -334.28567 0 890400 -334.28567 -334.28567 0.070421542 -2.0729499 1.1440195 1.140195 -334.28567 0 890500 -334.28567 -334.28567 0.020847197 -0.32656839 0.13404582 0.25506416 -334.28567 0 890600 -334.28567 -334.28567 -0.0036731231 0.013470705 0.0039403432 -0.028430417 -334.28567 0 890692 -334.28567 -334.28567 0.0006279097 -0.030157592 -0.00058903205 0.032630354 -334.28567 0 Loop time of 20.6846 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 = -334.279827591 -334.285669213 -334.285669213 Force two-norm initial, final = 1.19517 5.3794e-05 Force max component initial, final = 1.09949 3.90142e-05 Final line search alpha, max atom move = 1 3.90142e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.372 | 18.372 | 18.372 | 0.0 | 88.82 Neigh | 0.91544 | 0.91544 | 0.91544 | 0.0 | 4.43 Comm | 0.42254 | 0.42254 | 0.42254 | 0.0 | 2.04 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0015154 | 0.0015154 | 0.0015154 | 0.0 | 0.01 Other | | 0.973 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46156 ave 46156 max 46156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46156 Ave neighs/atom = 397.897 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890692 -334.4225 -334.4225 -185.68969 237.38224 135.40913 -929.86046 -334.4225 0 890700 -334.4265 -334.4265 -25.423335 -102.03538 182.8783 -157.11292 -334.4265 0 890800 -334.42857 -334.42857 -22.824921 -39.119892 -19.654539 -9.7003328 -334.42857 0 890900 -334.4286 -334.4286 -1.5544485 1.9126627 -3.9506335 -2.6253747 -334.4286 0 891000 -334.4286 -334.4286 0.16323037 0.37574019 0.080506641 0.03344429 -334.4286 0 891100 -334.4286 -334.4286 -0.01174243 -0.089595879 -0.035590244 0.089958832 -334.4286 0 891182 -334.4286 -334.4286 -0.00043653319 -0.0027372606 -0.00026753386 0.0016951949 -334.4286 0 Loop time of 14.6131 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 = -334.422498246 -334.428599477 -334.428599477 Force two-norm initial, final = 1.19905 4.41828e-06 Force max component initial, final = 1.11119 3.26922e-06 Final line search alpha, max atom move = 1 3.26922e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.768 | 12.768 | 12.768 | 0.0 | 87.38 Neigh | 0.94892 | 0.94892 | 0.94892 | 0.0 | 6.49 Comm | 0.24046 | 0.24046 | 0.24046 | 0.0 | 1.65 Output | 0.016474 | 0.016474 | 0.016474 | 0.0 | 0.11 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.01 Other | | 0.6377 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46209 ave 46209 max 46209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46209 Ave neighs/atom = 398.353 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 : 891182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891182 -334.56272 -334.56272 -170.55748 196.62562 167.90005 -876.19809 -334.56272 0 891200 -334.56746 -334.56746 14.173871 32.627388 -56.782162 66.676387 -334.56746 0 891300 -334.56845 -334.56845 -4.4891844 -5.0279533 0.41499342 -8.8545935 -334.56845 0 891400 -334.56847 -334.56847 -0.45994639 0.94818024 -0.42257265 -1.9054468 -334.56847 0 891500 -334.56847 -334.56847 0.15066175 0.14848548 1.1862614 -0.88276163 -334.56847 0 891600 -334.56847 -334.56847 -0.073805977 -0.15257021 -0.012574278 -0.056273442 -334.56847 0 891700 -334.56847 -334.56847 -0.016735113 0.018217263 -0.075040948 0.0066183446 -334.56847 0 891800 -334.56847 -334.56847 -0.0014719808 0.0061644629 0.0043699266 -0.014950332 -334.56847 0 891900 -334.56847 -334.56847 -1.6600662e-06 -0.00014492663 -0.00015077953 0.00029072596 -334.56847 0 892000 -334.56847 -334.56847 1.7243771e-07 1.9969092e-07 2.0252998e-07 1.1509222e-07 -334.56847 0 892062 -334.56847 -334.56847 -5.9310308e-09 -5.4077949e-09 -3.7377256e-09 -8.647572e-09 -334.56847 0 Loop time of 25.8728 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 = -334.562719696 -334.568471539 -334.568471539 Force two-norm initial, final = 1.13224 2.68206e-11 Force max component initial, final = 1.04673 1.03333e-11 Final line search alpha, max atom move = 1 1.03333e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.546 | 22.546 | 22.546 | 0.0 | 87.14 Neigh | 1.624 | 1.624 | 1.624 | 0.0 | 6.28 Comm | 0.46278 | 0.46278 | 0.46278 | 0.0 | 1.79 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.0019164 | 0.0019164 | 0.0019164 | 0.0 | 0.01 Other | | 1.238 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46189 ave 46189 max 46189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46189 Ave neighs/atom = 398.181 Neighbor list builds = 129 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892062 -334.69295 -334.69295 -153.5156 129.63204 208.63127 -798.81011 -334.69295 0 892100 -334.6974 -334.6974 -1.2784969 28.810038 -5.0480931 -27.597435 -334.6974 0 892200 -334.69787 -334.69787 7.8994265 2.9065787 7.3309373 13.460763 -334.69787 0 892300 -334.69788 -334.69788 0.096843922 0.11612205 0.339062 -0.16465229 -334.69788 0 892400 -334.69788 -334.69788 -0.17421146 -0.059317178 -0.23188517 -0.23143204 -334.69788 0 892500 -334.69788 -334.69788 0.0094900473 0.0081429082 -0.0020118893 0.022339123 -334.69788 0 892549 -334.69788 -334.69788 0.0026632136 0.0026630544 0.0027319783 0.0025946079 -334.69788 0 Loop time of 14.5631 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.69295491 -334.697883599 -334.697883599 Force two-norm initial, final = 1.03609 5.56196e-06 Force max component initial, final = 0.954018 3.2617e-06 Final line search alpha, max atom move = 1 3.2617e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.828 | 12.828 | 12.828 | 0.0 | 88.09 Neigh | 0.8075 | 0.8075 | 0.8075 | 0.0 | 5.54 Comm | 0.2652 | 0.2652 | 0.2652 | 0.0 | 1.82 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.01 Other | | 0.6607 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46026 ave 46026 max 46026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46026 Ave neighs/atom = 396.776 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 : 892549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892549 -334.80582 -334.80582 -140.1904 27.794743 236.33164 -684.69759 -334.80582 0 892600 -334.80927 -334.80927 -35.395508 -2.4498158 -34.12849 -69.608217 -334.80927 0 892700 -334.80952 -334.80952 0.0016210766 -0.3325496 -0.91266065 1.2500735 -334.80952 0 892800 -334.80953 -334.80953 2.2691555 1.502034 3.8832847 1.4221479 -334.80953 0 892900 -334.80953 -334.80953 0.095480518 0.025971227 0.11977097 0.14069935 -334.80953 0 892939 -334.80953 -334.80953 0.011705504 0.0077323492 0.0020209848 0.025363177 -334.80953 0 Loop time of 11.8968 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.805815887 -334.809529176 -334.809529176 Force two-norm initial, final = 0.898239 5.7391e-05 Force max component initial, final = 0.817537 3.02911e-05 Final line search alpha, max atom move = 1 3.02911e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.931 | 9.931 | 9.931 | 0.0 | 83.48 Neigh | 0.92135 | 0.92135 | 0.92135 | 0.0 | 7.74 Comm | 0.18053 | 0.18053 | 0.18053 | 0.0 | 1.52 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.01 Other | | 0.8629 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46050 ave 46050 max 46050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46050 Ave neighs/atom = 396.983 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 : 892939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892939 -334.89475 -334.89475 -111.08402 -75.767503 275.97224 -533.4568 -334.89475 0 893000 -334.89699 -334.89699 7.9615278 5.0273505 12.369343 6.4878896 -334.89699 0 893100 -334.89708 -334.89708 -2.4575665 -0.15432643 -3.0612991 -4.1570741 -334.89708 0 893200 -334.89708 -334.89708 -0.81572655 0.25482077 -0.82683917 -1.8751612 -334.89708 0 893300 -334.89708 -334.89708 0.052301089 0.26407157 0.36417838 -0.47134669 -334.89708 0 893400 -334.89708 -334.89708 -0.017997595 0.028580146 -0.045277269 -0.037295663 -334.89708 0 893500 -334.89708 -334.89708 0.0026857904 0.012930916 -0.024109664 0.019236119 -334.89708 0 893600 -334.89708 -334.89708 0.0014061969 -0.00064281632 -0.00039704278 0.0052584499 -334.89708 0 Loop time of 19.3028 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 = -334.894752674 -334.897083373 -334.897083373 Force two-norm initial, final = 0.747018 7.26948e-06 Force max component initial, final = 0.636822 6.27857e-06 Final line search alpha, max atom move = 1 6.27857e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.393 | 17.393 | 17.393 | 0.0 | 90.10 Neigh | 0.58063 | 0.58063 | 0.58063 | 0.0 | 3.01 Comm | 0.29349 | 0.29349 | 0.29349 | 0.0 | 1.52 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0016139 | 0.0016139 | 0.0016139 | 0.0 | 0.01 Other | | 1.034 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46062 ave 46062 max 46062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46062 Ave neighs/atom = 397.086 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 : 893600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893600 -334.95538 -334.95538 -70.536956 -171.3287 316.05292 -356.33509 -334.95538 0 893700 -334.9565 -334.9565 6.8926841 10.047404 3.1775244 7.4531239 -334.9565 0 893800 -334.9565 -334.9565 0.21183736 -0.14649894 -0.76251994 1.5445309 -334.9565 0 893900 -334.9565 -334.9565 -0.11924412 0.1333554 0.015172633 -0.5062604 -334.9565 0 894000 -334.9565 -334.9565 -0.18485924 -0.63515821 0.23795674 -0.15737625 -334.9565 0 894100 -334.9565 -334.9565 -0.00056190432 -0.0015911349 -0.00088983399 0.00079525595 -334.9565 0 894107 -334.9565 -334.9565 0.00088584253 0.00099912116 0.00081150484 0.00084690159 -334.9565 0 Loop time of 14.9392 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 = -334.955376032 -334.956503934 -334.956503934 Force two-norm initial, final = 0.617791 2.18761e-06 Force max component initial, final = 0.425313 1.19259e-06 Final line search alpha, max atom move = 1 1.19259e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.412 | 13.412 | 13.412 | 0.0 | 89.78 Neigh | 0.53785 | 0.53785 | 0.53785 | 0.0 | 3.60 Comm | 0.24807 | 0.24807 | 0.24807 | 0.0 | 1.66 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.01 Other | | 0.7397 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46086 ave 46086 max 46086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46086 Ave neighs/atom = 397.293 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 : 894107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894107 -334.98638 -334.98638 -33.650913 -258.03545 336.42389 -179.34118 -334.98638 0 894200 -334.98676 -334.98676 -1.1123304 -1.6885528 0.27650693 -1.9249453 -334.98676 0 894300 -334.98676 -334.98676 -0.33977415 -0.10189255 -0.18068868 -0.73674123 -334.98676 0 894400 -334.98676 -334.98676 -0.084609976 0.29182322 -0.47246374 -0.073189408 -334.98676 0 894500 -334.98676 -334.98676 0.017081506 0.1050553 0.096060758 -0.14987154 -334.98676 0 894600 -334.98676 -334.98676 -0.00026885029 -0.00041396156 -0.00052773123 0.00013514192 -334.98676 0 894700 -334.98676 -334.98676 8.4115688e-08 3.3424144e-06 1.1481191e-06 -4.2381865e-06 -334.98676 0 894800 -334.98676 -334.98676 2.2970054e-07 -4.2907126e-07 7.4427308e-07 3.738998e-07 -334.98676 0 894900 -334.98676 -334.98676 1.6380937e-08 3.2807888e-08 -1.8424569e-08 3.4759491e-08 -334.98676 0 894950 -334.98676 -334.98676 2.677806e-09 3.6693823e-09 2.6763298e-09 1.687706e-09 -334.98676 0 Loop time of 24.0617 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 = -334.986375476 -334.98676387 -334.98676387 Force two-norm initial, final = 0.5535 7.02332e-12 Force max component initial, final = 0.401509 4.38019e-12 Final line search alpha, max atom move = 1 4.38019e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.21 | 22.21 | 22.21 | 0.0 | 92.30 Neigh | 0.38233 | 0.38233 | 0.38233 | 0.0 | 1.59 Comm | 0.33697 | 0.33697 | 0.33697 | 0.0 | 1.40 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.002054 | 0.002054 | 0.002054 | 0.0 | 0.01 Other | | 1.13 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46103 ave 46103 max 46103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46103 Ave neighs/atom = 397.44 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 : 894950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894950 -334.98995 -334.98995 -7.6015109 -345.12456 343.43211 -21.112083 -334.98995 0 895000 -334.99011 -334.99011 2.4868428 2.4458039 3.1894734 1.825251 -334.99011 0 895100 -334.99011 -334.99011 -0.3426845 0.24348337 -0.15513575 -1.1164011 -334.99011 0 895200 -334.99011 -334.99011 -0.57593083 -0.29016787 -1.1415106 -0.29611404 -334.99011 0 895300 -334.99011 -334.99011 -0.69989859 -0.71499058 -0.5137 -0.8710052 -334.99011 0 895372 -334.99011 -334.99011 3.8207056e-05 5.8545099e-05 0.00022421825 -0.00016814218 -334.99011 0 Loop time of 11.9733 on 1 procs for 422 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.989953684 -334.990113152 -334.990113152 Force two-norm initial, final = 0.581836 1.65201e-06 Force max component initial, final = 0.411874 3.71492e-07 Final line search alpha, max atom move = 1 3.71492e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.056 | 11.056 | 11.056 | 0.0 | 92.33 Neigh | 0.093164 | 0.093164 | 0.093164 | 0.0 | 0.78 Comm | 0.23479 | 0.23479 | 0.23479 | 0.0 | 1.96 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.01 Other | | 0.5884 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45870 ave 45870 max 45870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45870 Ave neighs/atom = 395.431 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 : 895372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895372 -334.97121 -334.97121 19.789249 -399.89455 346.61649 112.6458 -334.97121 0 895400 -334.97148 -334.97148 2.1096882 0.45343783 -1.8760981 7.7517248 -334.97148 0 895500 -334.97149 -334.97149 -2.2306951 -1.2680537 -4.8743582 -0.54967351 -334.97149 0 895600 -334.97149 -334.97149 -0.16374683 -0.2027615 -0.13768957 -0.15078943 -334.97149 0 895700 -334.97149 -334.97149 -0.23475673 -0.39656932 -0.10294925 -0.20475162 -334.97149 0 895800 -334.97149 -334.97149 -0.013033774 0.019600024 -0.053689029 -0.0050123173 -334.97149 0 895900 -334.97149 -334.97149 -5.1620974e-05 2.7563257e-05 -8.8558915e-05 -9.3867263e-05 -334.97149 0 896000 -334.97149 -334.97149 -2.2182497e-08 1.9768461e-07 -3.0873561e-07 4.4503508e-08 -334.97149 0 896100 -334.97149 -334.97149 2.7009053e-08 -2.0432862e-09 5.7770271e-08 2.5300173e-08 -334.97149 0 896113 -334.97149 -334.97149 1.8028408e-08 1.0559444e-08 1.61603e-08 2.736548e-08 -334.97149 0 Loop time of 21.2286 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 = -334.971211094 -334.971489897 -334.971489897 Force two-norm initial, final = 0.647124 4.75085e-11 Force max component initial, final = 0.477232 3.26562e-11 Final line search alpha, max atom move = 1 3.26562e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.954 | 19.954 | 19.954 | 0.0 | 94.00 Neigh | 0.24001 | 0.24001 | 0.24001 | 0.0 | 1.13 Comm | 0.27204 | 0.27204 | 0.27204 | 0.0 | 1.28 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.022422 | 0.022422 | 0.022422 | 0.0 | 0.11 Other | | 0.7394 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45852 ave 45852 max 45852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45852 Ave neighs/atom = 395.276 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 : 896113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896113 -334.93689 -334.93689 43.008059 -412.32119 331.49336 209.852 -334.93689 0 896200 -334.9374 -334.9374 0.011863618 -1.7623076 3.0704525 -1.2725541 -334.9374 0 896300 -334.93741 -334.93741 0.20412021 0.71275332 0.38823813 -0.48863082 -334.93741 0 896400 -334.93741 -334.93741 -0.42835237 -0.2303498 -0.39529288 -0.65941443 -334.93741 0 896500 -334.93741 -334.93741 0.015723322 0.0038871482 0.007806737 0.035476081 -334.93741 0 896600 -334.93741 -334.93741 0.00047826175 -0.0016263715 0.0027419127 0.00031924412 -334.93741 0 896700 -334.93741 -334.93741 0.00034057323 0.00056039638 0.00040798095 5.3342348e-05 -334.93741 0 896800 -334.93741 -334.93741 1.4193031e-06 2.2674782e-06 2.4985422e-06 -5.0811108e-07 -334.93741 0 896900 -334.93741 -334.93741 1.3750402e-07 2.971255e-07 1.1134336e-07 4.0431901e-09 -334.93741 0 896925 -334.93741 -334.93741 3.5183859e-10 -7.609608e-09 6.583634e-09 2.0814897e-09 -334.93741 0 Loop time of 23.2955 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 = -334.936894796 -334.937405843 -334.937405843 Force two-norm initial, final = 0.683435 1.65893e-11 Force max component initial, final = 0.492075 9.08566e-12 Final line search alpha, max atom move = 1 9.08566e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.649 | 21.649 | 21.649 | 0.0 | 92.93 Neigh | 0.20532 | 0.20532 | 0.20532 | 0.0 | 0.88 Comm | 0.39697 | 0.39697 | 0.39697 | 0.0 | 1.70 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0023234 | 0.0023234 | 0.0023234 | 0.0 | 0.01 Other | | 1.041 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45825 ave 45825 max 45825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45825 Ave neighs/atom = 395.043 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 : 896925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896925 -334.89424 -334.89424 57.546526 -386.54853 296.32582 262.86228 -334.89424 0 897000 -334.89489 -334.89489 9.4066397 14.476807 0.049576899 13.693535 -334.89489 0 897100 -334.89491 -334.89491 1.4864243 0.40284816 -0.50512216 4.5615468 -334.89491 0 897200 -334.89491 -334.89491 -0.34432652 0.16904636 0.46993981 -1.6719657 -334.89491 0 897300 -334.89491 -334.89491 -0.034727691 -0.006654726 0.067191745 -0.16472009 -334.89491 0 897400 -334.89491 -334.89491 0.0043536719 0.038372622 -0.057212761 0.031901155 -334.89491 0 897500 -334.89491 -334.89491 -0.035905054 -0.057366557 -0.036559276 -0.013789331 -334.89491 0 897600 -334.89491 -334.89491 0.0015999566 0.0074942894 -0.0074177869 0.0047233674 -334.89491 0 897700 -334.89491 -334.89491 -0.0001927592 -0.0003733661 -0.00036840205 0.00016349054 -334.89491 0 897749 -334.89491 -334.89491 -1.0405392e-06 1.9723565e-06 1.3659062e-06 -6.4598803e-06 -334.89491 0 Loop time of 23.9038 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 = -334.894243527 -334.89491004 -334.89491004 Force two-norm initial, final = 0.66719 9.73103e-09 Force max component initial, final = 0.461343 7.70913e-09 Final line search alpha, max atom move = 1 7.70913e-09 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.214 | 22.214 | 22.214 | 0.0 | 92.93 Neigh | 0.43738 | 0.43738 | 0.43738 | 0.0 | 1.83 Comm | 0.336 | 0.336 | 0.336 | 0.0 | 1.41 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.002368 | 0.002368 | 0.002368 | 0.0 | 0.01 Other | | 0.9139 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45617 ave 45617 max 45617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45617 Ave neighs/atom = 393.25 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 : 897749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897749 -334.85017 -334.85017 52.746062 -350.83583 253.8 255.27402 -334.85017 0 897800 -334.8508 -334.8508 0.079387353 4.7469568 -7.2904154 2.7816206 -334.8508 0 897900 -334.85082 -334.85082 -0.60335147 -0.74872976 -0.76174404 -0.29958059 -334.85082 0 898000 -334.85082 -334.85082 -0.33206203 -1.105415 -0.11771799 0.22694691 -334.85082 0 898100 -334.85082 -334.85082 -0.01057411 0.0012304425 -0.028019416 -0.0049333557 -334.85082 0 898200 -334.85082 -334.85082 9.4458521e-07 -5.6724605e-06 1.1678714e-05 -3.1724976e-06 -334.85082 0 898245 -334.85082 -334.85082 -6.2275716e-07 -7.0884418e-07 -6.3219452e-07 -5.2723279e-07 -334.85082 0 Loop time of 14.4246 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 = -334.850170706 -334.850821877 -334.850821877 Force two-norm initial, final = 0.607758 3.08507e-09 Force max component initial, final = 0.418752 8.46396e-10 Final line search alpha, max atom move = 1 8.46396e-10 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.286 | 13.286 | 13.286 | 0.0 | 92.11 Neigh | 0.30291 | 0.30291 | 0.30291 | 0.0 | 2.10 Comm | 0.20464 | 0.20464 | 0.20464 | 0.0 | 1.42 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.021786 | 0.021786 | 0.021786 | 0.0 | 0.15 Other | | 0.6085 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45650 ave 45650 max 45650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45650 Ave neighs/atom = 393.534 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 : 898245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898245 -334.81001 -334.81001 51.690123 -302.57082 207.11483 250.52635 -334.81001 0 898300 -334.81054 -334.81054 -0.97451871 2.7644056 -5.6716274 -0.016334385 -334.81054 0 898400 -334.81055 -334.81055 2.1940683 2.3429552 2.671371 1.5678788 -334.81055 0 898500 -334.81056 -334.81056 -0.87688531 -1.0773657 -0.77191946 -0.78137077 -334.81056 0 898600 -334.81056 -334.81056 -0.30775838 0.21872558 -0.58651611 -0.5554846 -334.81056 0 898700 -334.81056 -334.81056 0.00019614387 0.018160826 -0.0060224046 -0.01154999 -334.81056 0 898762 -334.81056 -334.81056 0.00074154131 0.0017996658 0.0010458775 -0.00062091938 -334.81056 0 Loop time of 15.1649 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.810014095 -334.81055628 -334.81055628 Force two-norm initial, final = 0.537438 3.40841e-06 Force max component initial, final = 0.36117 2.14893e-06 Final line search alpha, max atom move = 1 2.14893e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.49 | 13.49 | 13.49 | 0.0 | 88.96 Neigh | 0.42841 | 0.42841 | 0.42841 | 0.0 | 2.82 Comm | 0.25632 | 0.25632 | 0.25632 | 0.0 | 1.69 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0014765 | 0.0014765 | 0.0014765 | 0.0 | 0.01 Other | | 0.988 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45624 ave 45624 max 45624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45624 Ave neighs/atom = 393.31 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 : 898762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898762 -334.77812 -334.77812 31.232212 -248.84607 147.69789 194.84482 -334.77812 0 898800 -334.77844 -334.77844 0.0034780191 1.0268748 -0.021299557 -0.99514122 -334.77844 0 898900 -334.77846 -334.77846 -0.16349337 -0.02647403 -0.15658644 -0.30741963 -334.77846 0 899000 -334.77846 -334.77846 -0.018710843 0.11271314 -0.087309875 -0.08153579 -334.77846 0 899100 -334.77846 -334.77846 -0.00049961333 -0.0013754033 7.0093666e-05 -0.00019353038 -334.77846 0 899117 -334.77846 -334.77846 -0.00017286621 -0.00018897156 -0.00021823462 -0.00011139245 -334.77846 0 Loop time of 10.4112 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 = -334.778123293 -334.778455614 -334.778455614 Force two-norm initial, final = 0.422257 1.07527e-06 Force max component initial, final = 0.297061 2.60496e-07 Final line search alpha, max atom move = 1 2.60496e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1885 | 9.1885 | 9.1885 | 0.0 | 88.26 Neigh | 0.28461 | 0.28461 | 0.28461 | 0.0 | 2.73 Comm | 0.20027 | 0.20027 | 0.20027 | 0.0 | 1.92 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.01 Other | | 0.7366 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 393.552 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 : 899117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899117 -334.75759 -334.75759 8.1136682 -165.67812 92.072991 97.94613 -334.75759 0 899200 -334.75771 -334.75771 2.406727 -0.53685585 7.3428079 0.41422891 -334.75771 0 899300 -334.75771 -334.75771 -0.00065489059 0.022300007 0.026137201 -0.05040188 -334.75771 0 899400 -334.75772 -334.75772 -0.0073028792 -0.0065506978 -0.0046252138 -0.010732726 -334.75772 0 899500 -334.75772 -334.75772 5.1585311e-07 -0.00016291785 0.00018154698 -1.7081564e-05 -334.75772 0 899600 -334.75772 -334.75772 -3.3489396e-08 7.1455832e-08 -3.6223165e-08 -1.3570085e-07 -334.75772 0 899686 -334.75772 -334.75772 -2.5719749e-09 -1.0405228e-08 -5.4699572e-10 3.2362994e-09 -334.75772 0 Loop time of 16.3306 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 = -334.757592401 -334.757715001 -334.757715001 Force two-norm initial, final = 0.258547 2.06967e-11 Force max component initial, final = 0.197788 1.24237e-11 Final line search alpha, max atom move = 1 1.24237e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.212 | 15.212 | 15.212 | 0.0 | 93.15 Neigh | 0.14791 | 0.14791 | 0.14791 | 0.0 | 0.91 Comm | 0.18363 | 0.18363 | 0.18363 | 0.0 | 1.12 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.0016553 | 0.0016553 | 0.0016553 | 0.0 | 0.01 Other | | 0.7853 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 393.552 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 : 899686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899686 -334.75017 -334.75017 1.5702489 -62.99249 28.446442 39.256795 -334.75017 0 899700 -334.75019 -334.75019 -4.2199029 -5.5767788 -7.4266303 0.34370051 -334.75019 0 899800 -334.75019 -334.75019 -0.87497634 -1.897396 0.071081251 -0.79861426 -334.75019 0 899900 -334.75019 -334.75019 0.24155584 0.25976965 0.24570687 0.21919099 -334.75019 0 900000 -334.75019 -334.75019 0.05535842 -0.0081467172 0.10477895 0.069443028 -334.75019 0 900100 -334.75019 -334.75019 0.010213227 0.012157297 0.0075304721 0.010951913 -334.75019 0 900116 -334.75019 -334.75019 5.0545601e-05 0.00013845712 -5.9446375e-05 7.262606e-05 -334.75019 0 Loop time of 12.1927 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.750169922 -334.750191538 -334.750191538 Force two-norm initial, final = 0.0965559 1.04331e-06 Force max component initial, final = 0.075202 2.42521e-07 Final line search alpha, max atom move = 1 2.42521e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.208 | 11.208 | 11.208 | 0.0 | 91.92 Neigh | 0.005918 | 0.005918 | 0.005918 | 0.0 | 0.05 Comm | 0.27573 | 0.27573 | 0.27573 | 0.0 | 2.26 Output | 0.020549 | 0.020549 | 0.020549 | 0.0 | 0.17 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.01 Other | | 0.6816 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45680 ave 45680 max 45680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45680 Ave neighs/atom = 393.793 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 : 900116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900116 -334.75643 -334.75643 -14.089758 35.294166 -25.112175 -52.451265 -334.75643 0 900200 -334.75644 -334.75644 0.79625679 1.4995125 0.070664681 0.81859318 -334.75644 0 900300 -334.75644 -334.75644 -0.04532645 0.22561224 -0.17470205 -0.18688954 -334.75644 0 900400 -334.75644 -334.75644 -0.14886346 -0.070189156 -0.32336661 -0.053034631 -334.75644 0 900500 -334.75644 -334.75644 -0.0061662089 0.0013149161 -0.01367326 -0.0061402828 -334.75644 0 900600 -334.75644 -334.75644 -2.083963e-05 0.0004015189 -0.00043252393 -3.1513865e-05 -334.75644 0 900700 -334.75644 -334.75644 -5.2314457e-06 -1.070302e-05 1.1293207e-06 -6.1206375e-06 -334.75644 0 900800 -334.75644 -334.75644 -1.872013e-07 -3.2395084e-07 -6.7381563e-08 -1.702715e-07 -334.75644 0 900897 -334.75644 -334.75644 3.2902957e-10 9.9998829e-10 1.1858185e-09 -1.1987181e-09 -334.75644 0 Loop time of 22.1557 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 = -334.756425806 -334.756444439 -334.756444439 Force two-norm initial, final = 0.0828547 4.20825e-12 Force max component initial, final = 0.0626178 1.43108e-12 Final line search alpha, max atom move = 1 1.43108e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.364 | 20.364 | 20.364 | 0.0 | 91.91 Neigh | 0.086162 | 0.086162 | 0.086162 | 0.0 | 0.39 Comm | 0.51329 | 0.51329 | 0.51329 | 0.0 | 2.32 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.022584 | 0.022584 | 0.022584 | 0.0 | 0.10 Other | | 1.169 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45684 ave 45684 max 45684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45684 Ave neighs/atom = 393.828 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 : 900897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900897 -334.77578 -334.77578 -21.994519 133.93529 -92.759281 -107.15957 -334.77578 0 900900 -334.77581 -334.77581 12.040696 -0.74366291 71.894063 -35.028312 -334.77581 0 901000 -334.7759 -334.7759 0.46505248 2.0308891 0.7155823 -1.3513139 -334.7759 0 901100 -334.7759 -334.7759 0.33458261 0.90101072 0.8911654 -0.78842828 -334.7759 0 901200 -334.7759 -334.7759 0.16399173 0.17123434 -0.32356296 0.64430382 -334.7759 0 901300 -334.7759 -334.7759 0.016600374 0.081797353 0.013781249 -0.04577748 -334.7759 0 901400 -334.7759 -334.7759 -0.031199155 0.0027141182 -0.043254949 -0.053056635 -334.7759 0 901450 -334.7759 -334.7759 -0.00022848309 -0.0010238532 0.012407251 -0.012068847 -334.7759 0 Loop time of 16.1573 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 = -334.775782891 -334.775903551 -334.775903551 Force two-norm initial, final = 0.236771 2.24632e-05 Force max component initial, final = 0.159893 1.48125e-05 Final line search alpha, max atom move = 1 1.48125e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.78 | 14.78 | 14.78 | 0.0 | 91.48 Neigh | 0.52273 | 0.52273 | 0.52273 | 0.0 | 3.24 Comm | 0.31208 | 0.31208 | 0.31208 | 0.0 | 1.93 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.01 Other | | 0.5403 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45708 ave 45708 max 45708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45708 Ave neighs/atom = 394.034 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 : 901450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901450 -334.8065 -334.8065 -29.226873 231.92986 -140.43424 -179.17624 -334.8065 0 901500 -334.80679 -334.80679 -2.5626179 7.4256176 -10.087313 -5.026158 -334.80679 0 901600 -334.80681 -334.80681 -1.3484162 -3.6596031 -0.85459594 0.46895043 -334.80681 0 901700 -334.80681 -334.80681 -0.56036923 -0.1487532 -0.16060475 -1.3717498 -334.80681 0 901800 -334.80681 -334.80681 0.078000839 -0.5559531 0.34537698 0.44457864 -334.80681 0 901900 -334.80681 -334.80681 -0.017276028 -0.011844985 -0.033059952 -0.0069231483 -334.80681 0 902000 -334.80681 -334.80681 0.00010231384 -0.00036766433 -0.0003678447 0.0010424506 -334.80681 0 902064 -334.80681 -334.80681 3.2428305e-06 -3.6871701e-05 5.6923498e-05 -1.0323305e-05 -334.80681 0 Loop time of 17.6033 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 = -334.806503053 -334.806806476 -334.806806476 Force two-norm initial, final = 0.393701 8.51392e-08 Force max component initial, final = 0.27687 6.79591e-08 Final line search alpha, max atom move = 1 6.79591e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.774 | 15.774 | 15.774 | 0.0 | 89.61 Neigh | 0.31982 | 0.31982 | 0.31982 | 0.0 | 1.82 Comm | 0.31445 | 0.31445 | 0.31445 | 0.0 | 1.79 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0017297 | 0.0017297 | 0.0017297 | 0.0 | 0.01 Other | | 1.193 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45716 ave 45716 max 45716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45716 Ave neighs/atom = 394.103 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 : 902064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902064 -334.84562 -334.84562 -46.241801 299.39958 -202.74295 -235.38203 -334.84562 0 902100 -334.84609 -334.84609 -1.0683244 -5.270719 3.1844066 -1.1186608 -334.84609 0 902200 -334.84614 -334.84614 -1.4022012 -0.70574799 -2.5470123 -0.95384321 -334.84614 0 902300 -334.84614 -334.84614 -0.07869961 -0.078048343 -0.14743453 -0.010615959 -334.84614 0 902400 -334.84614 -334.84614 -0.15948889 -0.14487644 -0.23150957 -0.10208066 -334.84614 0 902500 -334.84614 -334.84614 0.00071416453 0.00071232893 -0.00014633165 0.0015764963 -334.84614 0 902600 -334.84614 -334.84614 1.7884703e-07 -3.5102348e-07 -3.9288935e-07 1.2804539e-06 -334.84614 0 902692 -334.84614 -334.84614 -5.9499606e-08 4.2687129e-09 -1.2596548e-07 -5.6802051e-08 -334.84614 0 Loop time of 18.2573 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 = -334.84562227 -334.846136645 -334.846136645 Force two-norm initial, final = 0.522053 1.65737e-10 Force max component initial, final = 0.357398 1.50384e-10 Final line search alpha, max atom move = 1 1.50384e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.509 | 16.509 | 16.509 | 0.0 | 90.42 Neigh | 0.54871 | 0.54871 | 0.54871 | 0.0 | 3.01 Comm | 0.31378 | 0.31378 | 0.31378 | 0.0 | 1.72 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.022117 | 0.022117 | 0.022117 | 0.0 | 0.12 Other | | 0.8634 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45771 ave 45771 max 45771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45771 Ave neighs/atom = 394.578 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 : 902692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902692 -334.88907 -334.88907 -44.458301 350.5309 -247.17433 -236.73148 -334.88907 0 902700 -334.88952 -334.88952 -16.60177 -36.178398 -20.170587 6.5436753 -334.88952 0 902800 -334.88969 -334.88969 16.593874 7.3511347 26.939202 15.491284 -334.88969 0 902900 -334.88969 -334.88969 0.53146582 1.3016005 0.63200875 -0.33921179 -334.88969 0 903000 -334.88969 -334.88969 -0.15807059 -0.48925569 -0.10302862 0.11807252 -334.88969 0 903100 -334.88969 -334.88969 0.055664797 0.38928487 0.042613581 -0.26490406 -334.88969 0 903200 -334.88969 -334.88969 0.0061162836 0.0074695753 0.00038994416 0.010489331 -334.88969 0 903300 -334.88969 -334.88969 -0.0013755424 -0.0028471873 -0.00080910115 -0.00047033873 -334.88969 0 903400 -334.88969 -334.88969 -1.2142109e-06 8.0685088e-05 -5.1889504e-05 -3.2438217e-05 -334.88969 0 903416 -334.88969 -334.88969 -6.9576576e-08 -6.102065e-06 5.703648e-06 1.8968726e-07 -334.88969 0 Loop time of 20.7683 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.88907198 -334.889690724 -334.889690724 Force two-norm initial, final = 0.592219 4.61759e-08 Force max component initial, final = 0.418406 9.51187e-09 Final line search alpha, max atom move = 1 9.51187e-09 Iterations, force evaluations = 724 1448 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 | 0.2497 | 0.2497 | 0.2497 | 0.0 | 1.20 Comm | 0.43369 | 0.43369 | 0.43369 | 0.0 | 2.09 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.0020874 | 0.0020874 | 0.0020874 | 0.0 | 0.01 Other | | 0.9061 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45787 ave 45787 max 45787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45787 Ave neighs/atom = 394.716 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 : 903416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903416 -334.93131 -334.93131 -54.766007 385.23984 -294.88752 -254.65034 -334.93131 0 903500 -334.93195 -334.93195 4.405781 12.947898 -3.3873427 3.6567878 -334.93195 0 903600 -334.93197 -334.93197 -0.22937479 -0.35400605 -0.1603855 -0.17373281 -334.93197 0 903700 -334.93197 -334.93197 0.0052710592 0.060841007 -0.042064345 -0.0029634845 -334.93197 0 903800 -334.93197 -334.93197 -0.0024235617 -0.0021762383 -0.0050349325 -5.9514347e-05 -334.93197 0 903886 -334.93197 -334.93197 2.1322322e-05 -3.9158893e-05 5.764804e-05 4.5477819e-05 -334.93197 0 Loop time of 14.0844 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 = -334.931314556 -334.931969985 -334.931969985 Force two-norm initial, final = 0.660331 1.16292e-07 Force max component initial, final = 0.459807 6.88206e-08 Final line search alpha, max atom move = 1 6.88206e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.217 | 12.217 | 12.217 | 0.0 | 86.74 Neigh | 0.91352 | 0.91352 | 0.91352 | 0.0 | 6.49 Comm | 0.30434 | 0.30434 | 0.30434 | 0.0 | 2.16 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.022349 | 0.022349 | 0.022349 | 0.0 | 0.16 Other | | 0.6265 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45999 ave 45999 max 45999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45999 Ave neighs/atom = 396.543 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 : 903886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903886 -334.96585 -334.96585 -44.962468 399.36401 -325.36424 -208.88718 -334.96585 0 903900 -334.96628 -334.96628 0.57212081 -36.273588 70.382113 -32.392163 -334.96628 0 904000 -334.96636 -334.96636 0.38402063 -0.23791308 1.0416687 0.34830625 -334.96636 0 904100 -334.96636 -334.96636 1.2956633 1.5803761 0.73293816 1.5736757 -334.96636 0 904200 -334.96636 -334.96636 -0.15863285 -0.41095626 -0.069767946 0.0048256398 -334.96636 0 904300 -334.96636 -334.96636 -0.0010745942 0.0053134927 0.0068859417 -0.015423217 -334.96636 0 904400 -334.96636 -334.96636 -8.1213228e-05 -0.00015993279 -0.00045210052 0.00036839362 -334.96636 0 904443 -334.96636 -334.96636 8.5491083e-05 -0.0008587811 -0.00022477478 0.0013400291 -334.96636 0 Loop time of 16.0658 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 = -334.965848582 -334.966358655 -334.966358655 Force two-norm initial, final = 0.667617 1.92801e-06 Force max component initial, final = 0.476629 1.59941e-06 Final line search alpha, max atom move = 1 1.59941e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.945 | 14.945 | 14.945 | 0.0 | 93.02 Neigh | 0.28241 | 0.28241 | 0.28241 | 0.0 | 1.76 Comm | 0.2345 | 0.2345 | 0.2345 | 0.0 | 1.46 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0015721 | 0.0015721 | 0.0015721 | 0.0 | 0.01 Other | | 0.6022 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46047 ave 46047 max 46047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46047 Ave neighs/atom = 396.957 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904443 -334.98559 -334.98559 -28.574731 390.55602 -350.99287 -125.28735 -334.98559 0 904500 -334.98588 -334.98588 1.3202386 8.8719647 -7.3936504 2.4824016 -334.98588 0 904600 -334.98588 -334.98588 0.89533223 -0.66370559 1.4755757 1.8741266 -334.98588 0 904700 -334.98588 -334.98588 -0.01634277 0.028348089 -0.0098570779 -0.06751932 -334.98588 0 904800 -334.98588 -334.98588 0.00027339444 0.0024316048 0.0026310185 -0.00424244 -334.98588 0 904900 -334.98588 -334.98588 5.3339163e-05 4.2045613e-05 6.3767406e-05 5.4204469e-05 -334.98588 0 905000 -334.98588 -334.98588 5.3303908e-09 8.6464063e-09 1.1354017e-08 -4.0092506e-09 -334.98588 0 905097 -334.98588 -334.98588 -1.4364832e-09 -1.5821215e-09 1.2307695e-09 -3.9580976e-09 -334.98588 0 Loop time of 18.8518 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.985588303 -334.985884801 -334.985884801 Force two-norm initial, final = 0.645765 5.54809e-12 Force max component initial, final = 0.466089 4.7238e-12 Final line search alpha, max atom move = 1 4.7238e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.012 | 17.012 | 17.012 | 0.0 | 90.24 Neigh | 0.36553 | 0.36553 | 0.36553 | 0.0 | 1.94 Comm | 0.28185 | 0.28185 | 0.28185 | 0.0 | 1.50 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.022204 | 0.022204 | 0.022204 | 0.0 | 0.12 Other | | 1.17 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46063 ave 46063 max 46063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46063 Ave neighs/atom = 397.095 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905097 -334.98377 -334.98377 6.0926158 356.5508 -352.91775 14.644793 -334.98377 0 905100 -334.98393 -334.98393 -6.7377333 -17.004263 0.54614826 -3.7550854 -334.98393 0 905200 -334.98394 -334.98394 0.72920785 1.0168827 1.5285715 -0.35783065 -334.98394 0 905300 -334.98394 -334.98394 0.0068275673 -0.054300487 0.012498665 0.062284524 -334.98394 0 905400 -334.98394 -334.98394 -0.081410489 -0.078928489 -0.14144734 -0.02385564 -334.98394 0 905500 -334.98394 -334.98394 -0.0042046383 -0.0029650302 -0.030952795 0.021303911 -334.98394 0 905543 -334.98394 -334.98394 0.0041158293 0.0078372245 0.00080555739 0.003704706 -334.98394 0 Loop time of 12.6252 on 1 procs for 446 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.983773194 -334.983939358 -334.983939358 Force two-norm initial, final = 0.599139 1.12334e-05 Force max component initial, final = 0.425491 9.3493e-06 Final line search alpha, max atom move = 1 9.3493e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.636 | 11.636 | 11.636 | 0.0 | 92.16 Neigh | 0.0029728 | 0.0029728 | 0.0029728 | 0.0 | 0.02 Comm | 0.16695 | 0.16695 | 0.16695 | 0.0 | 1.32 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.01 Other | | 0.8179 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46255 ave 46255 max 46255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46255 Ave neighs/atom = 398.75 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 : 905543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905543 -334.95503 -334.95503 40.438992 287.81278 -349.65615 183.16034 -334.95503 0 905600 -334.95542 -334.95542 -8.8760629 -1.3194435 -17.944831 -7.3639141 -334.95542 0 905700 -334.95543 -334.95543 0.043612209 -0.05181832 -0.17470006 0.35735501 -334.95543 0 905800 -334.95543 -334.95543 -0.018110196 -0.0004191478 -0.051128814 -0.0027826267 -334.95543 0 905900 -334.95543 -334.95543 -0.00094521633 -0.0045645742 0.0014652206 0.00026370459 -334.95543 0 905951 -334.95543 -334.95543 -0.0027340245 0.00067861972 -0.0050987788 -0.0037819146 -334.95543 0 Loop time of 11.8514 on 1 procs for 408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.955032826 -334.955427848 -334.955427848 Force two-norm initial, final = 0.58672 9.8789e-06 Force max component initial, final = 0.417266 6.0871e-06 Final line search alpha, max atom move = 1 6.0871e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.842 | 10.842 | 10.842 | 0.0 | 91.48 Neigh | 0.20486 | 0.20486 | 0.20486 | 0.0 | 1.73 Comm | 0.20845 | 0.20845 | 0.20845 | 0.0 | 1.76 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.01 Other | | 0.5947 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46247 ave 46247 max 46247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46247 Ave neighs/atom = 398.681 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905951 -334.89675 -334.89675 66.458702 182.40923 -333.201 350.16787 -334.89675 0 906000 -334.89779 -334.89779 -22.64829 -6.971035 -3.9407967 -57.033039 -334.89779 0 906100 -334.89784 -334.89784 1.5668801 0.34520915 2.0031014 2.3523298 -334.89784 0 906200 -334.89784 -334.89784 2.9997535 -1.2646281 7.2579911 3.0058976 -334.89784 0 906300 -334.89784 -334.89784 -0.27033572 -0.68391969 0.27415659 -0.40124405 -334.89784 0 906400 -334.89784 -334.89784 0.014940149 0.003054598 0.012150367 0.029615482 -334.89784 0 906500 -334.89784 -334.89784 0.0023353694 0.023552784 -0.028019896 0.011473221 -334.89784 0 906543 -334.89784 -334.89784 -0.0021738479 -0.0013150339 -0.0025710545 -0.0026354552 -334.89784 0 Loop time of 17.1182 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.896746211 -334.897840242 -334.897840242 Force two-norm initial, final = 0.630143 6.09255e-06 Force max component initial, final = 0.417899 3.1448e-06 Final line search alpha, max atom move = 1 3.1448e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.769 | 15.769 | 15.769 | 0.0 | 92.12 Neigh | 0.39577 | 0.39577 | 0.39577 | 0.0 | 2.31 Comm | 0.29739 | 0.29739 | 0.29739 | 0.0 | 1.74 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.021994 | 0.021994 | 0.021994 | 0.0 | 0.13 Other | | 0.6338 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46232 ave 46232 max 46232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46232 Ave neighs/atom = 398.552 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 : 906543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906543 -334.80978 -334.80978 109.30977 85.7787 -300.73689 542.8875 -334.80978 0 906600 -334.81204 -334.81204 -3.7257677 0.21784947 -6.9721276 -4.4230249 -334.81204 0 906700 -334.81209 -334.81209 3.7626326 4.4809205 5.3289133 1.4780641 -334.81209 0 906800 -334.8121 -334.8121 -0.60255178 0.56511292 -0.743821 -1.6289472 -334.8121 0 906900 -334.8121 -334.8121 -0.0034803456 -0.1038593 -0.13311126 0.22652953 -334.8121 0 907000 -334.8121 -334.8121 -0.068179143 -0.10602458 -0.076292631 -0.022220218 -334.8121 0 907100 -334.8121 -334.8121 -0.0015935589 -0.0024486573 -0.00016563384 -0.0021663855 -334.8121 0 907200 -334.8121 -334.8121 -3.6560357e-05 -5.5796291e-05 -2.5503331e-05 -2.8381448e-05 -334.8121 0 907300 -334.8121 -334.8121 8.0246964e-09 -1.5399687e-08 -1.558698e-08 5.5060756e-08 -334.8121 0 907327 -334.8121 -334.8121 3.9804682e-08 3.230242e-08 9.4111643e-09 7.7700462e-08 -334.8121 0 Loop time of 22.7074 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 = -334.809775895 -334.812097231 -334.812097231 Force two-norm initial, final = 0.77294 1.09355e-10 Force max component initial, final = 0.647958 9.27207e-11 Final line search alpha, max atom move = 1 9.27207e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.469 | 21.469 | 21.469 | 0.0 | 94.54 Neigh | 0.50936 | 0.50936 | 0.50936 | 0.0 | 2.24 Comm | 0.16474 | 0.16474 | 0.16474 | 0.0 | 0.73 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.0022511 | 0.0022511 | 0.0022511 | 0.0 | 0.01 Other | | 0.562 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46214 ave 46214 max 46214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46214 Ave neighs/atom = 398.397 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 : 907327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907327 -334.69814 -334.69814 136.65373 -30.567821 -262.49047 703.01948 -334.69814 0 907400 -334.70179 -334.70179 30.506358 -7.3905469 37.393252 61.51637 -334.70179 0 907500 -334.7019 -334.7019 -7.5682258 2.4373622 -11.861397 -13.280643 -334.7019 0 907600 -334.70191 -334.70191 0.19566532 0.065713593 0.80575489 -0.28447252 -334.70191 0 907700 -334.70191 -334.70191 -0.075933337 -0.64710329 -0.2708448 0.69014808 -334.70191 0 907800 -334.70191 -334.70191 0.051276603 0.12072111 0.013731155 0.019377541 -334.70191 0 907820 -334.70191 -334.70191 -0.012287946 -0.026734041 -0.0051136225 -0.0050161752 -334.70191 0 Loop time of 15.0772 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 = -334.698136777 -334.701912015 -334.701912015 Force two-norm initial, final = 0.931651 5.2732e-05 Force max component initial, final = 0.839207 3.19214e-05 Final line search alpha, max atom move = 1 3.19214e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.265 | 13.265 | 13.265 | 0.0 | 87.98 Neigh | 0.85205 | 0.85205 | 0.85205 | 0.0 | 5.65 Comm | 0.31821 | 0.31821 | 0.31821 | 0.0 | 2.11 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.037929 | 0.037929 | 0.037929 | 0.0 | 0.25 Other | | 0.6039 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46182 ave 46182 max 46182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46182 Ave neighs/atom = 398.121 Neighbor list builds = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907820 -334.56848 -334.56848 158.20799 -137.13921 -224.5799 836.34309 -334.56848 0 907900 -334.57353 -334.57353 -9.257408 -1.0166726 -14.396693 -12.358859 -334.57353 0 908000 -334.57357 -334.57357 1.37029 -0.64229024 7.5068444 -2.7536841 -334.57357 0 908100 -334.57358 -334.57358 0.71761813 0.25858921 -0.10724684 2.001512 -334.57358 0 908200 -334.57358 -334.57358 0.37153694 0.69395109 -1.0808905 1.5015502 -334.57358 0 908300 -334.57358 -334.57358 -0.014823542 -0.017012313 -0.017523948 -0.0099343648 -334.57358 0 908400 -334.57358 -334.57358 -0.003147914 0.0011520848 -0.0019617662 -0.0086340606 -334.57358 0 908500 -334.57358 -334.57358 -1.6826496e-05 -0.00015762453 0.00028710006 -0.00017995502 -334.57358 0 908600 -334.57358 -334.57358 6.9821145e-09 5.4354127e-08 3.1598239e-08 -6.5006023e-08 -334.57358 0 908700 -334.57358 -334.57358 5.2391721e-09 1.1376136e-08 2.1481013e-09 2.1932793e-09 -334.57358 0 908705 -334.57358 -334.57358 -4.9456969e-10 -2.8047576e-09 6.8577639e-11 1.2524709e-09 -334.57358 0 Loop time of 25.7852 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 = -334.56848021 -334.573576841 -334.573576841 Force two-norm initial, final = 1.08837 6.06011e-12 Force max component initial, final = 0.998556 3.35008e-12 Final line search alpha, max atom move = 1 3.35008e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.796 | 23.796 | 23.796 | 0.0 | 92.28 Neigh | 0.4778 | 0.4778 | 0.4778 | 0.0 | 1.85 Comm | 0.36984 | 0.36984 | 0.36984 | 0.0 | 1.43 Output | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.00 Modify | 0.018712 | 0.018712 | 0.018712 | 0.0 | 0.07 Other | | 1.123 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46324 ave 46324 max 46324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46324 Ave neighs/atom = 399.345 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 : 908705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908705 -334.42837 -334.42837 177.58901 -210.03773 -184.02547 926.83022 -334.42837 0 908800 -334.43436 -334.43436 -1.8124996 -21.433162 -8.4008194 24.396483 -334.43436 0 908900 -334.43439 -334.43439 -0.015139559 -0.18169662 0.14901566 -0.012737718 -334.43439 0 909000 -334.43439 -334.43439 0.079768004 -0.047722946 -0.069173492 0.35620045 -334.43439 0 909100 -334.43439 -334.43439 -0.64394615 -0.65416323 0.29788576 -1.575561 -334.43439 0 909200 -334.43439 -334.43439 -0.0029871063 -0.0061354796 -0.015200181 0.012374342 -334.43439 0 909300 -334.43439 -334.43439 -0.00018689044 -0.0002455251 -0.0001867869 -0.00012835932 -334.43439 0 909324 -334.43439 -334.43439 -6.4013829e-06 6.3622244e-05 -6.0385041e-05 -2.2441351e-05 -334.43439 0 Loop time of 18.2475 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.428373823 -334.434389184 -334.434389184 Force two-norm initial, final = 1.20118 1.09754e-07 Force max component initial, final = 1.10685 7.60165e-08 Final line search alpha, max atom move = 1 7.60165e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.456 | 16.456 | 16.456 | 0.0 | 90.18 Neigh | 0.54042 | 0.54042 | 0.54042 | 0.0 | 2.96 Comm | 0.32355 | 0.32355 | 0.32355 | 0.0 | 1.77 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.00175 | 0.00175 | 0.00175 | 0.0 | 0.01 Other | | 0.9256 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46316 ave 46316 max 46316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46316 Ave neighs/atom = 399.276 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 : 909324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909324 -334.28531 -334.28531 189.14687 -260.25254 -149.26707 976.96022 -334.28531 0 909400 -334.29157 -334.29157 2.5469063 -46.617848 35.254446 19.004121 -334.29157 0 909500 -334.29173 -334.29173 -1.1202817 0.69364435 -2.4568259 -1.5976636 -334.29173 0 909600 -334.29173 -334.29173 -1.1918757 -1.0544229 -0.31752185 -2.2036823 -334.29173 0 909700 -334.29173 -334.29173 -0.32882421 -0.72881025 0.089675298 -0.34733766 -334.29173 0 909800 -334.29173 -334.29173 0.036164565 0.022263124 0.027049958 0.059180614 -334.29173 0 909900 -334.29173 -334.29173 -0.12768233 -0.072863703 -0.14123493 -0.16894835 -334.29173 0 910000 -334.29173 -334.29173 -0.0036036189 -0.014051335 -0.0083832514 0.01162373 -334.29173 0 910100 -334.29173 -334.29173 0.00011278351 -7.9493028e-05 -7.6192514e-05 0.00049403607 -334.29173 0 910200 -334.29173 -334.29173 1.9510933e-08 6.6268919e-09 4.3156664e-08 8.749243e-09 -334.29173 0 910282 -334.29173 -334.29173 3.747726e-09 6.01069e-09 -2.2835483e-09 7.5160362e-09 -334.29173 0 Loop time of 27.9513 on 1 procs for 958 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.285305791 -334.291729113 -334.291729113 Force two-norm initial, final = 1.26662 3.12798e-11 Force max component initial, final = 1.16703 8.97609e-12 Final line search alpha, max atom move = 1 8.97609e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.738 | 25.738 | 25.738 | 0.0 | 92.08 Neigh | 0.65872 | 0.65872 | 0.65872 | 0.0 | 2.36 Comm | 0.46726 | 0.46726 | 0.46726 | 0.0 | 1.67 Output | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.00 Modify | 0.0027294 | 0.0027294 | 0.0027294 | 0.0 | 0.01 Other | | 1.085 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46260 ave 46260 max 46260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46260 Ave neighs/atom = 398.793 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 : 910282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910282 -334.1461 -334.1461 189.72015 -286.50172 -119.55421 975.21638 -334.1461 0 910300 -334.15154 -334.15154 84.265278 272.41003 -154.77163 135.15744 -334.15154 0 910400 -334.15228 -334.15228 -3.7592185 -6.0417914 -5.3516192 0.11575524 -334.15228 0 910500 -334.15228 -334.15228 -3.6354108 -4.1407715 -2.4387682 -4.3266928 -334.15228 0 910600 -334.15228 -334.15228 0.12413921 1.4943039 0.077732393 -1.1996187 -334.15228 0 910700 -334.15228 -334.15228 -0.012134137 0.00049098467 -0.046748571 0.0098551743 -334.15228 0 910800 -334.15228 -334.15228 0.0016910154 0.003025202 -0.00026629378 0.002314138 -334.15228 0 910900 -334.15228 -334.15228 0.00022436377 0.00037269756 8.7718339e-06 0.00029162193 -334.15228 0 911000 -334.15228 -334.15228 -8.7185751e-08 -1.9347692e-06 1.7471923e-06 -7.3980349e-08 -334.15228 0 911049 -334.15228 -334.15228 1.0996543e-07 9.2739013e-06 -7.3987593e-06 -1.5452457e-06 -334.15228 0 Loop time of 22.5584 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 = -334.146102606 -334.152284384 -334.152284384 Force two-norm initial, final = 1.26731 1.44858e-08 Force max component initial, final = 1.1653 1.10878e-08 Final line search alpha, max atom move = 1 1.10878e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.676 | 19.676 | 19.676 | 0.0 | 87.22 Neigh | 1.1187 | 1.1187 | 1.1187 | 0.0 | 4.96 Comm | 0.51321 | 0.51321 | 0.51321 | 0.0 | 2.28 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.038821 | 0.038821 | 0.038821 | 0.0 | 0.17 Other | | 1.212 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46212 ave 46212 max 46212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46212 Ave neighs/atom = 398.379 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911049 -334.16962 -334.16962 -17.230488 6.0194518 51.278061 -108.98898 -334.16962 0 911100 -334.1697 -334.1697 2.6735492 -0.2138715 11.552263 -3.3177439 -334.1697 0 911200 -334.16971 -334.16971 1.3986081 4.0735702 1.1536333 -1.0313791 -334.16971 0 911300 -334.16971 -334.16971 1.0350491 1.6187718 0.80223419 0.68414124 -334.16971 0 911400 -334.16971 -334.16971 0.27715844 0.22688409 0.36036941 0.24422181 -334.16971 0 911500 -334.16971 -334.16971 0.025907487 0.02691281 0.068604471 -0.017794819 -334.16971 0 911600 -334.16971 -334.16971 0.016750273 0.0011890001 0.024534456 0.024527364 -334.16971 0 911700 -334.16971 -334.16971 0.0021701482 -0.014017641 0.0035735242 0.016954562 -334.16971 0 911800 -334.16971 -334.16971 6.5272645e-06 5.4686785e-06 -1.1423418e-06 1.5255457e-05 -334.16971 0 911836 -334.16971 -334.16971 1.5811549e-07 3.795208e-07 4.3815695e-07 -3.4333127e-07 -334.16971 0 Loop time of 22.8458 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 = -334.169618055 -334.169710005 -334.169710005 Force two-norm initial, final = 0.149409 1.8759e-09 Force max component initial, final = 0.130275 5.23694e-10 Final line search alpha, max atom move = 1 5.23694e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.313 | 20.313 | 20.313 | 0.0 | 88.91 Neigh | 0.67783 | 0.67783 | 0.67783 | 0.0 | 2.97 Comm | 0.6298 | 0.6298 | 0.6298 | 0.0 | 2.76 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.022486 | 0.022486 | 0.022486 | 0.0 | 0.10 Other | | 1.202 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46204 ave 46204 max 46204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46204 Ave neighs/atom = 398.31 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 : 911836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911836 -334.03523 -334.03523 180.11915 -299.37802 -85.844369 925.57984 -334.03523 0 911900 -334.04043 -334.04043 21.096834 38.226537 3.8580989 21.205865 -334.04043 0 912000 -334.04057 -334.04057 -0.26712747 -0.34604382 -0.60149339 0.14615479 -334.04057 0 912100 -334.04057 -334.04057 0.087176753 0.11972762 0.03579793 0.10600471 -334.04057 0 912200 -334.04057 -334.04057 -0.020600945 -0.014700677 -0.02621631 -0.020885849 -334.04057 0 912221 -334.04057 -334.04057 -0.0041989453 -0.0036088 -0.0044731521 -0.0045148838 -334.04057 0 Loop time of 11.6581 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.03523164 -334.040567671 -334.040567671 Force two-norm initial, final = 1.20759 1.03192e-05 Force max component initial, final = 1.10631 5.39546e-06 Final line search alpha, max atom move = 1 5.39546e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8753 | 9.8753 | 9.8753 | 0.0 | 84.71 Neigh | 0.86604 | 0.86604 | 0.86604 | 0.0 | 7.43 Comm | 0.37837 | 0.37837 | 0.37837 | 0.0 | 3.25 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.01 Other | | 0.5371 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46176 ave 46176 max 46176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46176 Ave neighs/atom = 398.069 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912221 -333.91949 -333.91949 164.09972 -290.85337 -59.907571 843.06009 -333.91949 0 912300 -333.92387 -333.92387 -6.9574102 19.736475 -23.492712 -17.115994 -333.92387 0 912400 -333.92389 -333.92389 -2.4648004 -3.4962867 -5.361081 1.4629665 -333.92389 0 912500 -333.92389 -333.92389 -0.074894329 -1.1913543 -0.1109278 1.0775991 -333.92389 0 912600 -333.92389 -333.92389 -0.038640604 -0.095376303 0.3704157 -0.39096121 -333.92389 0 912700 -333.92389 -333.92389 -0.16369441 -0.29113502 -0.24039444 0.040446226 -333.92389 0 912800 -333.92389 -333.92389 -0.0095722467 -0.0043703911 0.0090778386 -0.033424188 -333.92389 0 912814 -333.92389 -333.92389 0.01013211 -0.0086449915 0.029421862 0.0096194595 -333.92389 0 Loop time of 17.2628 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 = -333.919493783 -333.923888533 -333.923888533 Force two-norm initial, final = 1.10478 3.88889e-05 Force max component initial, final = 1.00798 3.5185e-05 Final line search alpha, max atom move = 1 3.5185e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.537 | 15.537 | 15.537 | 0.0 | 90.00 Neigh | 0.36939 | 0.36939 | 0.36939 | 0.0 | 2.14 Comm | 0.38966 | 0.38966 | 0.38966 | 0.0 | 2.26 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0016773 | 0.0016773 | 0.0016773 | 0.0 | 0.01 Other | | 0.965 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46128 ave 46128 max 46128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46128 Ave neighs/atom = 397.655 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 : 912814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912814 -333.81949 -333.81949 152.21458 -258.44504 -31.015813 746.10459 -333.81949 0 912900 -333.82279 -333.82279 -8.3387272 1.1385721 -19.81339 -6.3413631 -333.82279 0 913000 -333.82281 -333.82281 -1.8752148 -1.9219127 0.4749446 -4.1786763 -333.82281 0 913100 -333.82281 -333.82281 0.54372211 -0.14459067 0.29191666 1.4838403 -333.82281 0 913200 -333.82281 -333.82281 -0.85934633 1.108318 -2.2618532 -1.4245039 -333.82281 0 913300 -333.82281 -333.82281 -0.70421614 -1.2073773 -0.35926509 -0.54600603 -333.82281 0 913400 -333.82281 -333.82281 -0.17480373 -0.017122513 -0.62925264 0.12196395 -333.82281 0 913500 -333.82281 -333.82281 -0.11172191 -0.28941026 0.21621874 -0.26197421 -333.82281 0 913542 -333.82281 -333.82281 -0.0035675269 0.020871951 -0.021672807 -0.009901724 -333.82281 0 Loop time of 21.0081 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 = -333.819493779 -333.822814639 -333.822814639 Force two-norm initial, final = 0.975947 5.71472e-05 Force max component initial, final = 0.892311 2.59247e-05 Final line search alpha, max atom move = 1 2.59247e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.933 | 18.933 | 18.933 | 0.0 | 90.12 Neigh | 0.37535 | 0.37535 | 0.37535 | 0.0 | 1.79 Comm | 0.49834 | 0.49834 | 0.49834 | 0.0 | 2.37 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.042596 | 0.042596 | 0.042596 | 0.0 | 0.20 Other | | 1.159 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46125 ave 46125 max 46125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46125 Ave neighs/atom = 397.629 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 : 913542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913542 -333.73741 -333.73741 118.02157 -227.80427 -24.657095 606.52606 -333.73741 0 913600 -333.7396 -333.7396 14.927117 17.436483 -0.058298073 27.403166 -333.7396 0 913700 -333.73965 -333.73965 1.193818 -3.75073 11.012772 -3.6805878 -333.73965 0 913800 -333.73965 -333.73965 -0.2497678 -1.2733264 -0.26526204 0.78928502 -333.73965 0 913900 -333.73965 -333.73965 0.0071728558 -0.027141257 -0.010591778 0.059251603 -333.73965 0 913961 -333.73965 -333.73965 0.0055374622 0.004885378 0.0074618622 0.0042651464 -333.73965 0 Loop time of 12.2935 on 1 procs for 419 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.73741428 -333.739651794 -333.739651794 Force two-norm initial, final = 0.800921 1.19518e-05 Force max component initial, final = 0.725569 8.92771e-06 Final line search alpha, max atom move = 1 8.92771e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.917 | 10.917 | 10.917 | 0.0 | 88.80 Neigh | 0.50625 | 0.50625 | 0.50625 | 0.0 | 4.12 Comm | 0.36185 | 0.36185 | 0.36185 | 0.0 | 2.94 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.021451 | 0.021451 | 0.021451 | 0.0 | 0.17 Other | | 0.4868 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46104 ave 46104 max 46104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46104 Ave neighs/atom = 397.448 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 : 913961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913961 -333.67457 -333.67457 85.347703 -189.44296 -16.009431 461.4955 -333.67457 0 914000 -333.67581 -333.67581 2.7158214 -1.3621722 -2.6815493 12.191186 -333.67581 0 914100 -333.67587 -333.67587 -0.46465163 -4.4130061 5.9435496 -2.9244983 -333.67587 0 914200 -333.67587 -333.67587 0.22294599 0.0097165818 0.86545624 -0.20633485 -333.67587 0 914300 -333.67587 -333.67587 -0.79489087 -1.0323413 0.32416787 -1.6764992 -333.67587 0 914400 -333.67587 -333.67587 -0.038403887 -0.53827414 -0.53717188 0.96023436 -333.67587 0 914481 -333.67587 -333.67587 0.0075914076 -0.025067171 -0.034280644 0.082122038 -333.67587 0 Loop time of 14.9235 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 = -333.674574957 -333.675873608 -333.675873608 Force two-norm initial, final = 0.616386 0.000117446 Force max component initial, final = 0.55219 9.82543e-05 Final line search alpha, max atom move = 1 9.82543e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.575 | 13.575 | 13.575 | 0.0 | 90.97 Neigh | 0.21461 | 0.21461 | 0.21461 | 0.0 | 1.44 Comm | 0.36056 | 0.36056 | 0.36056 | 0.0 | 2.42 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 0.01 Other | | 0.7714 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 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 : 914481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914481 -333.6321 -333.6321 57.668992 -128.01277 -11.70748 312.72722 -333.6321 0 914500 -333.63262 -333.63262 -13.370222 5.1864109 -15.679417 -29.617661 -333.63262 0 914600 -333.6327 -333.6327 -0.1486948 0.228792 -0.48806871 -0.1868077 -333.6327 0 914700 -333.6327 -333.6327 -0.20577299 -0.062802573 -0.26826343 -0.28625297 -333.6327 0 914800 -333.6327 -333.6327 -0.13042058 -0.17557698 -0.085220342 -0.1304644 -333.6327 0 914900 -333.6327 -333.6327 0.032797529 0.045967358 0.039339576 0.013085653 -333.6327 0 915000 -333.6327 -333.6327 0.0073427611 0.013975874 0.00054267975 0.0075097299 -333.6327 0 915100 -333.6327 -333.6327 0.0012684163 0.0003356195 0.0013503175 0.0021193118 -333.6327 0 915200 -333.6327 -333.6327 3.2066867e-08 -1.4861657e-06 -1.2258117e-06 2.808178e-06 -333.6327 0 915276 -333.6327 -333.6327 -1.508757e-07 -2.5292792e-07 -7.9676946e-08 -1.2002222e-07 -333.6327 0 Loop time of 22.6787 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.632100963 -333.632698994 -333.632698994 Force two-norm initial, final = 0.417626 3.66656e-10 Force max component initial, final = 0.374245 3.02739e-10 Final line search alpha, max atom move = 1 3.02739e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.66 | 20.66 | 20.66 | 0.0 | 91.10 Neigh | 0.38717 | 0.38717 | 0.38717 | 0.0 | 1.71 Comm | 0.45647 | 0.45647 | 0.45647 | 0.0 | 2.01 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0022171 | 0.0022171 | 0.0022171 | 0.0 | 0.01 Other | | 1.173 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 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 : 915276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915276 -333.61063 -333.61063 29.171915 -66.758709 -4.2809836 158.55544 -333.61063 0 915300 -333.61077 -333.61077 8.0007283 -0.68120931 8.738958 15.944436 -333.61077 0 915400 -333.61079 -333.61079 -0.48779716 2.3183922 -1.9314371 -1.8503466 -333.61079 0 915500 -333.61079 -333.61079 0.48053031 -0.011933424 2.0002836 -0.5467592 -333.61079 0 915600 -333.61079 -333.61079 -0.21172647 -0.046280816 -0.43921134 -0.14968724 -333.61079 0 915685 -333.61079 -333.61079 -0.0015892317 -0.0018775788 -0.0011716642 -0.0017184519 -333.61079 0 Loop time of 11.7039 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.610626671 -333.610788891 -333.610788891 Force two-norm initial, final = 0.212834 3.8967e-06 Force max component initial, final = 0.189766 2.24738e-06 Final line search alpha, max atom move = 1 2.24738e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.685 | 10.685 | 10.685 | 0.0 | 91.29 Neigh | 0.20804 | 0.20804 | 0.20804 | 0.0 | 1.78 Comm | 0.15406 | 0.15406 | 0.15406 | 0.0 | 1.32 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.01 Other | | 0.6555 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46096 ave 46096 max 46096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46096 Ave neighs/atom = 397.379 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 : 915685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915685 -333.61041 -333.61041 -1.1478311 -5.262214 4.9786074 -3.1598867 -333.61041 0 915700 -333.61042 -333.61042 -0.92084179 4.3093445 -4.3811434 -2.6907264 -333.61042 0 915800 -333.61042 -333.61042 -0.17062185 -1.6464889 0.080824146 1.0537992 -333.61042 0 915900 -333.61042 -333.61042 -0.19252725 0.1222218 -0.27832609 -0.42147745 -333.61042 0 916000 -333.61042 -333.61042 0.13471198 0.13806641 0.09852844 0.16754108 -333.61042 0 916100 -333.61042 -333.61042 0.11817319 0.099174478 0.1288358 0.1265093 -333.61042 0 916200 -333.61042 -333.61042 0.00056901002 0.0011033259 0.00015985712 0.00044384709 -333.61042 0 916300 -333.61042 -333.61042 3.6985728e-07 -6.3246583e-05 8.6284688e-06 5.5727686e-05 -333.61042 0 916400 -333.61042 -333.61042 1.5502992e-06 -1.5454604e-07 2.4662663e-06 2.3391773e-06 -333.61042 0 916420 -333.61042 -333.61042 -1.2940517e-08 -1.3293249e-10 -3.5595805e-08 -3.0928122e-09 -333.61042 0 Loop time of 20.735 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.610410157 -333.610422704 -333.610422704 Force two-norm initial, final = 0.0171966 3.19811e-10 Force max component initial, final = 0.00629837 8.27225e-11 Final line search alpha, max atom move = 1 8.27225e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.078 | 19.078 | 19.078 | 0.0 | 92.01 Neigh | 0.052553 | 0.052553 | 0.052553 | 0.0 | 0.25 Comm | 0.318 | 0.318 | 0.318 | 0.0 | 1.53 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.0020959 | 0.0020959 | 0.0020959 | 0.0 | 0.01 Other | | 1.284 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 397.552 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 : 916420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916420 -333.6315 -333.6315 -19.278522 66.056664 16.391857 -140.28409 -333.6315 0 916500 -333.63164 -333.63164 -0.016933625 -5.3832483 2.0084261 3.3240213 -333.63164 0 916600 -333.63164 -333.63164 0.3947233 -0.084633385 1.5149124 -0.24610908 -333.63164 0 916700 -333.63164 -333.63164 0.60386003 1.1196183 0.14864928 0.54331252 -333.63164 0 916800 -333.63164 -333.63164 -0.037294031 -0.024264912 -0.010205645 -0.077411537 -333.63164 0 916900 -333.63164 -333.63164 0.0032775986 -0.00093761383 0.0098944732 0.00087593635 -333.63164 0 916962 -333.63164 -333.63164 -0.00021106635 -0.00014632824 -0.00013380807 -0.00035306275 -333.63164 0 Loop time of 15.512 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 = -333.631499183 -333.631641077 -333.631641077 Force two-norm initial, final = 0.193422 8.53987e-07 Force max component initial, final = 0.167907 4.22594e-07 Final line search alpha, max atom move = 1 4.22594e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.528 | 14.528 | 14.528 | 0.0 | 93.65 Neigh | 0.27541 | 0.27541 | 0.27541 | 0.0 | 1.78 Comm | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.97 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0015075 | 0.0015075 | 0.0015075 | 0.0 | 0.01 Other | | 0.5572 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 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 : 916962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916962 -333.67364 -333.67364 -62.464976 108.25964 13.748704 -309.40328 -333.67364 0 917000 -333.67417 -333.67417 -2.783587 4.1171215 -16.211966 3.7440832 -333.67417 0 917100 -333.67422 -333.67422 0.28088419 -2.6432689 1.7750048 1.7109167 -333.67422 0 917200 -333.67422 -333.67422 0.29638271 -0.9908279 0.85913042 1.0208456 -333.67422 0 917300 -333.67422 -333.67422 -0.14225048 0.24289228 -0.24735075 -0.42229298 -333.67422 0 917393 -333.67422 -333.67422 0.0076633999 0.0069730898 0.0062496836 0.0097674264 -333.67422 0 Loop time of 12.6251 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 = -333.673635815 -333.674218606 -333.674218606 Force two-norm initial, final = 0.405124 3.9308e-05 Force max component initial, final = 0.370311 1.16906e-05 Final line search alpha, max atom move = 1 1.16906e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.663 | 11.663 | 11.663 | 0.0 | 92.38 Neigh | 0.44723 | 0.44723 | 0.44723 | 0.0 | 3.54 Comm | 0.13519 | 0.13519 | 0.13519 | 0.0 | 1.07 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.01 Other | | 0.378 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7461 ave 7461 max 7461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46125 ave 46125 max 46125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46125 Ave neighs/atom = 397.629 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 : 917393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917393 -333.73624 -333.73624 -83.684239 163.69559 24.274525 -439.02283 -333.73624 0 917400 -333.73708 -333.73708 24.827728 -8.9547214 40.212798 43.225108 -333.73708 0 917500 -333.73747 -333.73747 1.3821638 4.201763 -1.2962177 1.2409462 -333.73747 0 917600 -333.73748 -333.73748 0.45806787 1.357544 -0.83997067 0.85663026 -333.73748 0 917700 -333.73748 -333.73748 0.4350788 0.28227943 0.795856 0.22710098 -333.73748 0 917800 -333.73748 -333.73748 0.043586073 0.18140671 -0.10179882 0.051150328 -333.73748 0 917809 -333.73748 -333.73748 -0.0015000584 -0.010164531 0.0016635194 0.0040008364 -333.73748 0 Loop time of 12.3894 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.736242875 -333.737477395 -333.737477395 Force two-norm initial, final = 0.579999 2.16401e-05 Force max component initial, final = 0.525385 1.21609e-05 Final line search alpha, max atom move = 1 1.21609e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.975 | 10.975 | 10.975 | 0.0 | 88.58 Neigh | 0.51302 | 0.51302 | 0.51302 | 0.0 | 4.14 Comm | 0.18116 | 0.18116 | 0.18116 | 0.0 | 1.46 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.01 Other | | 0.7188 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7469 ave 7469 max 7469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 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 : 917809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917809 -333.81819 -333.81819 -111.3962 210.14491 30.1483 -574.48182 -333.81819 0 917900 -333.82026 -333.82026 -3.559013 -7.596687 9.7967828 -12.877135 -333.82026 0 918000 -333.8203 -333.8203 2.0130096 1.3911537 1.4604318 3.1874433 -333.8203 0 918100 -333.8203 -333.8203 0.85466319 1.0064342 1.0488182 0.50873721 -333.8203 0 918200 -333.8203 -333.8203 -0.62909978 -1.0281798 -0.34049625 -0.51862327 -333.8203 0 918300 -333.8203 -333.8203 -0.079300072 -0.035438846 -0.072150152 -0.13031122 -333.8203 0 918400 -333.8203 -333.8203 -0.0022645853 -0.005672959 0.0037471513 -0.0048679482 -333.8203 0 918500 -333.8203 -333.8203 -0.00014213387 0.00027629964 -4.0740989e-05 -0.00066196028 -333.8203 0 918590 -333.8203 -333.8203 -1.3269571e-07 8.8985792e-08 3.9745358e-08 -5.2681829e-07 -333.8203 0 Loop time of 22.7202 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.818189752 -333.82029831 -333.82029831 Force two-norm initial, final = 0.756692 6.62052e-10 Force max component initial, final = 0.687384 6.30411e-10 Final line search alpha, max atom move = 1 6.30411e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.034 | 20.034 | 20.034 | 0.0 | 88.18 Neigh | 0.85989 | 0.85989 | 0.85989 | 0.0 | 3.78 Comm | 0.45984 | 0.45984 | 0.45984 | 0.0 | 2.02 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0022061 | 0.0022061 | 0.0022061 | 0.0 | 0.01 Other | | 1.364 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46093 ave 46093 max 46093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46093 Ave neighs/atom = 397.353 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 : 918590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918590 -333.91808 -333.91808 -131.69226 252.16499 38.998818 -686.24059 -333.91808 0 918600 -333.92028 -333.92028 78.042992 139.21344 -157.1463 252.06184 -333.92028 0 918700 -333.92114 -333.92114 -0.059744713 -0.89077661 1.3116147 -0.60007227 -333.92114 0 918800 -333.92117 -333.92117 0.21161298 0.25347839 0.22038733 0.16097322 -333.92117 0 918900 -333.92117 -333.92117 -0.0018279224 -0.0077766446 0.0022436645 4.9212837e-05 -333.92117 0 919000 -333.92117 -333.92117 -1.5406901e-05 -0.00019870268 -0.00030105241 0.00045353438 -333.92117 0 919052 -333.92117 -333.92117 -7.153049e-08 -4.1209825e-08 -1.447863e-07 -2.8595343e-08 -333.92117 0 Loop time of 13.6077 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.918081324 -333.921166211 -333.921166211 Force two-norm initial, final = 0.904805 1.74022e-09 Force max component initial, final = 0.820939 3.69857e-10 Final line search alpha, max atom move = 1 3.69857e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.173 | 12.173 | 12.173 | 0.0 | 89.46 Neigh | 0.54408 | 0.54408 | 0.54408 | 0.0 | 4.00 Comm | 0.22407 | 0.22407 | 0.22407 | 0.0 | 1.65 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.017504 | 0.017504 | 0.017504 | 0.0 | 0.13 Other | | 0.6483 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 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 : 919052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919052 -334.03356 -334.03356 -143.13039 286.74229 55.063473 -771.19693 -334.03356 0 919100 -334.03735 -334.03735 -2.492998 -62.969691 20.058841 35.431856 -334.03735 0 919200 -334.03765 -334.03765 1.4743901 -5.7787768 2.6585965 7.5433507 -334.03765 0 919300 -334.03766 -334.03766 -0.16072678 -1.3308826 0.094395774 0.75430646 -334.03766 0 919400 -334.03766 -334.03766 0.92047141 1.5117408 0.55261472 0.69705872 -334.03766 0 919500 -334.03766 -334.03766 0.15303462 0.18885413 0.1606954 0.10955434 -334.03766 0 919600 -334.03766 -334.03766 -0.039005847 -0.040587436 -0.060304164 -0.016125941 -334.03766 0 919700 -334.03766 -334.03766 0.0017993506 0.028097473 -0.040285023 0.017585601 -334.03766 0 919800 -334.03766 -334.03766 -0.0018404393 -0.0043285206 0.00853838 -0.0097311772 -334.03766 0 919900 -334.03766 -334.03766 -3.5266942e-07 1.1541783e-06 -1.1509454e-06 -1.0612412e-06 -334.03766 0 919977 -334.03766 -334.03766 1.742236e-06 1.9261552e-06 1.7021687e-06 1.5983842e-06 -334.03766 0 Loop time of 26.9635 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 = -334.033561499 -334.037656197 -334.037656197 Force two-norm initial, final = 1.01974 4.03783e-09 Force max component initial, final = 0.922349 2.30253e-09 Final line search alpha, max atom move = 1 2.30253e-09 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.393 | 24.393 | 24.393 | 0.0 | 90.47 Neigh | 0.80661 | 0.80661 | 0.80661 | 0.0 | 2.99 Comm | 0.37929 | 0.37929 | 0.37929 | 0.0 | 1.41 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.0025852 | 0.0025852 | 0.0025852 | 0.0 | 0.01 Other | | 1.381 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 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 : 919977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919977 -334.16177 -334.16177 -157.59687 296.11069 82.346457 -851.24775 -334.16177 0 920000 -334.16591 -334.16591 -57.024911 -128.07988 -27.494268 -15.50058 -334.16591 0 920100 -334.16665 -334.16665 -21.234944 -30.035928 -4.9157375 -28.753167 -334.16665 0 920200 -334.16673 -334.16673 3.4099137 4.8946773 2.6346435 2.7004203 -334.16673 0 920300 -334.16674 -334.16674 0.54944413 -0.40167302 2.6535509 -0.60354549 -334.16674 0 920400 -334.16674 -334.16674 -0.08497673 0.038703348 -0.18811609 -0.10551745 -334.16674 0 920500 -334.16674 -334.16674 0.0048979882 -0.061206805 0.12851427 -0.052613501 -334.16674 0 920540 -334.16674 -334.16674 5.7557324e-05 -0.003792051 -0.014298713 0.018263436 -334.16674 0 Loop time of 17.0164 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 = -334.16176668 -334.166737665 -334.166737665 Force two-norm initial, final = 1.11877 3.47172e-05 Force max component initial, final = 1.01781 2.18413e-05 Final line search alpha, max atom move = 1 2.18413e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.704 | 14.704 | 14.704 | 0.0 | 86.41 Neigh | 1.056 | 1.056 | 1.056 | 0.0 | 6.21 Comm | 0.34886 | 0.34886 | 0.34886 | 0.0 | 2.05 Output | 0.01655 | 0.01655 | 0.01655 | 0.0 | 0.10 Modify | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.01 Other | | 0.8896 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46136 ave 46136 max 46136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46136 Ave neighs/atom = 397.724 Neighbor list builds = 124 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 : 920540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920540 -334.29844 -334.29844 -180.04289 270.64646 97.840793 -908.61593 -334.29844 0 920600 -334.30381 -334.30381 -4.631117 14.095449 -16.892503 -11.096297 -334.30381 0 920700 -334.30412 -334.30412 -0.76482017 4.386237 -4.1040403 -2.5766572 -334.30412 0 920800 -334.30412 -334.30412 0.50500516 0.99262851 -1.3605194 1.8829064 -334.30412 0 920900 -334.30412 -334.30412 3.9132305 4.0354505 6.831193 0.87304815 -334.30412 0 921000 -334.30412 -334.30412 -0.12494097 -0.18470098 -0.032206151 -0.15791577 -334.30412 0 921100 -334.30412 -334.30412 -0.0059418973 0.0014152781 -0.018916984 -0.00032398593 -334.30412 0 921200 -334.30412 -334.30412 -0.00016256797 -7.471795e-05 -0.00033714773 -7.5838213e-05 -334.30412 0 921300 -334.30412 -334.30412 3.4993231e-08 -6.3817957e-08 9.2049863e-08 7.6747787e-08 -334.30412 0 921400 -334.30412 -334.30412 -1.0512308e-08 -6.8662133e-09 -1.212593e-08 -1.2544781e-08 -334.30412 0 921479 -334.30412 -334.30412 5.0996708e-09 -2.6346576e-09 6.4783802e-09 1.145529e-08 -334.30412 0 Loop time of 27.4091 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 = -334.298441052 -334.304123555 -334.304123555 Force two-norm initial, final = 1.17817 1.68116e-11 Force max component initial, final = 1.08609 1.36956e-11 Final line search alpha, max atom move = 1 1.36956e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.894 | 24.894 | 24.894 | 0.0 | 90.82 Neigh | 0.73045 | 0.73045 | 0.73045 | 0.0 | 2.66 Comm | 0.38945 | 0.38945 | 0.38945 | 0.0 | 1.42 Output | 0.020736 | 0.020736 | 0.020736 | 0.0 | 0.08 Modify | 0.022942 | 0.022942 | 0.022942 | 0.0 | 0.08 Other | | 1.352 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46176 ave 46176 max 46176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46176 Ave neighs/atom = 398.069 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 : 921479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921479 -334.4385 -334.4385 -172.09614 252.58697 126.67889 -895.55428 -334.4385 0 921500 -334.44352 -334.44352 44.46465 105.73089 126.66039 -98.997334 -334.44352 0 921600 -334.4443 -334.4443 -3.7768892 -2.1238726 -4.8065334 -4.4002615 -334.4443 0 921700 -334.44433 -334.44433 0.92722194 1.2429594 0.32991079 1.2087956 -334.44433 0 921800 -334.44433 -334.44433 0.53943622 1.0645945 0.14099024 0.41272395 -334.44433 0 921900 -334.44433 -334.44433 -0.066907805 -0.073541027 0.37072982 -0.49791221 -334.44433 0 922000 -334.44433 -334.44433 -0.0021099387 0.01197936 -0.0045814909 -0.013727685 -334.44433 0 922100 -334.44433 -334.44433 -0.00085895179 -0.001430043 0.00025359021 -0.0014004026 -334.44433 0 922200 -334.44433 -334.44433 -3.1742989e-05 -0.0002013737 0.00011843435 -1.2289619e-05 -334.44433 0 922225 -334.44433 -334.44433 8.2456677e-08 4.6937039e-07 -9.2372403e-06 9.0152399e-06 -334.44433 0 Loop time of 21.9801 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 = -334.438497763 -334.444331402 -334.444331402 Force two-norm initial, final = 1.16258 4.25789e-08 Force max component initial, final = 1.07014 1.10349e-08 Final line search alpha, max atom move = 1 1.10349e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.679 | 19.679 | 19.679 | 0.0 | 89.53 Neigh | 0.86707 | 0.86707 | 0.86707 | 0.0 | 3.94 Comm | 0.37741 | 0.37741 | 0.37741 | 0.0 | 1.72 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0020721 | 0.0020721 | 0.0020721 | 0.0 | 0.01 Other | | 1.054 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46213 ave 46213 max 46213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46213 Ave neighs/atom = 398.388 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 : 922225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922225 -334.57507 -334.57507 -169.59305 187.46949 156.8142 -853.06283 -334.57507 0 922300 -334.58042 -334.58042 -9.9996017 -0.54051904 3.9271034 -33.385389 -334.58042 0 922400 -334.58053 -334.58053 -1.207868 -0.8317213 -1.8887518 -0.90313099 -334.58053 0 922500 -334.58053 -334.58053 0.89754368 -0.34014057 1.2926165 1.7401551 -334.58053 0 922600 -334.58053 -334.58053 0.03594015 0.072995133 -0.09721718 0.1320425 -334.58053 0 922700 -334.58053 -334.58053 0.0022626849 0.0011187283 0.0050152457 0.00065408079 -334.58053 0 922800 -334.58053 -334.58053 0.0003177263 -0.00032257309 0.00041969317 0.00085605882 -334.58053 0 922813 -334.58053 -334.58053 -3.1997604e-05 9.7220448e-05 -8.3343309e-05 -0.00010986995 -334.58053 0 Loop time of 17.5239 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 = -334.575068819 -334.580530363 -334.580530363 Force two-norm initial, final = 1.10005 2.60131e-07 Force max component initial, final = 1.01907 1.31283e-07 Final line search alpha, max atom move = 1 1.31283e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.17 | 15.17 | 15.17 | 0.0 | 86.57 Neigh | 1.0074 | 1.0074 | 1.0074 | 0.0 | 5.75 Comm | 0.42552 | 0.42552 | 0.42552 | 0.0 | 2.43 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.021943 | 0.021943 | 0.021943 | 0.0 | 0.13 Other | | 0.8986 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46033 ave 46033 max 46033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46033 Ave neighs/atom = 396.836 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 : 922813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922813 -334.70061 -334.70061 -147.81833 128.04186 198.22103 -769.71788 -334.70061 0 922900 -334.70514 -334.70514 -5.5734774 -10.720243 -2.7800009 -3.2201886 -334.70514 0 923000 -334.7052 -334.7052 1.4628818 1.8149326 0.19350538 2.3802075 -334.7052 0 923100 -334.7052 -334.7052 -0.018992533 -0.21784445 0.19047087 -0.029604015 -334.7052 0 923200 -334.7052 -334.7052 -0.32095336 -0.31336078 -0.19430126 -0.45519804 -334.7052 0 923300 -334.7052 -334.7052 -0.014350937 -0.02025062 0.02388979 -0.04669198 -334.7052 0 923400 -334.7052 -334.7052 0.00023584627 -0.0013943832 -1.5219497e-05 0.0021171415 -334.7052 0 923500 -334.7052 -334.7052 0.00011125768 0.0003052972 0.00079116523 -0.00076268939 -334.7052 0 923600 -334.7052 -334.7052 -3.7390871e-08 2.978822e-07 -6.0695319e-07 1.9689838e-07 -334.7052 0 923605 -334.7052 -334.7052 -3.3347511e-08 -3.8422686e-07 4.504554e-07 -1.6627108e-07 -334.7052 0 Loop time of 23.184 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 = -334.700614494 -334.705197527 -334.705197527 Force two-norm initial, final = 0.998164 8.42671e-10 Force max component initial, final = 0.919253 5.37792e-10 Final line search alpha, max atom move = 1 5.37792e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.932 | 20.932 | 20.932 | 0.0 | 90.29 Neigh | 0.90106 | 0.90106 | 0.90106 | 0.0 | 3.89 Comm | 0.2664 | 0.2664 | 0.2664 | 0.0 | 1.15 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.018553 | 0.018553 | 0.018553 | 0.0 | 0.08 Other | | 1.065 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46042 ave 46042 max 46042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46042 Ave neighs/atom = 396.914 Neighbor list builds = 90 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 : 923605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923605 -334.80778 -334.80778 -126.49745 32.228256 235.86804 -647.58865 -334.80778 0 923700 -334.81106 -334.81106 -1.8460443 15.29482 -20.265758 -0.56719571 -334.81106 0 923800 -334.81111 -334.81111 -1.4987232 -2.4419398 -2.974344 0.92011416 -334.81111 0 923900 -334.81111 -334.81111 2.0730217 1.3537163 1.4415518 3.4237971 -334.81111 0 924000 -334.81111 -334.81111 0.00089858303 -0.015938301 -0.079514559 0.098148609 -334.81111 0 924100 -334.81111 -334.81111 0.028228318 0.0318712 0.0063902058 0.046423548 -334.81111 0 924200 -334.81111 -334.81111 -0.034001566 0.064600198 0.0085106714 -0.17511557 -334.81111 0 924300 -334.81111 -334.81111 -0.003609163 -0.0099164344 -0.0033511905 0.0024401358 -334.81111 0 924400 -334.81111 -334.81111 -1.3309508e-06 -3.1528058e-05 -5.6106521e-05 8.3641726e-05 -334.81111 0 924496 -334.81111 -334.81111 -7.3178145e-09 -1.0380801e-08 -8.7550598e-09 -2.817583e-09 -334.81111 0 Loop time of 25.9965 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 = -334.807776255 -334.811112331 -334.811112331 Force two-norm initial, final = 0.854785 1.9278e-11 Force max component initial, final = 0.773219 1.23914e-11 Final line search alpha, max atom move = 1 1.23914e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.544 | 23.544 | 23.544 | 0.0 | 90.57 Neigh | 0.65086 | 0.65086 | 0.65086 | 0.0 | 2.50 Comm | 0.49455 | 0.49455 | 0.49455 | 0.0 | 1.90 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.018694 | 0.018694 | 0.018694 | 0.0 | 0.07 Other | | 1.288 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46062 ave 46062 max 46062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46062 Ave neighs/atom = 397.086 Neighbor list builds = 95 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 : 924496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924496 -334.89022 -334.89022 -105.17205 -71.176795 251.45205 -495.79141 -334.89022 0 924500 -334.8914 -334.8914 265.47544 244.87822 312.21705 239.33104 -334.8914 0 924600 -334.89219 -334.89219 7.5645503 -5.0513474 14.825247 12.919751 -334.89219 0 924700 -334.89222 -334.89222 -0.93806941 -0.91725919 -0.039242903 -1.8577061 -334.89222 0 924800 -334.89222 -334.89222 0.22335235 0.21184736 0.094803604 0.3634061 -334.89222 0 924900 -334.89222 -334.89222 0.018603199 0.015181878 0.031752759 0.0088749596 -334.89222 0 925000 -334.89222 -334.89222 0.0036703398 0.0025251428 0.0042076515 0.0042782252 -334.89222 0 925100 -334.89222 -334.89222 4.4485469e-05 0.0001829064 8.9963026e-05 -0.00013941302 -334.89222 0 925200 -334.89222 -334.89222 3.1060441e-05 6.7357828e-05 -0.00019499992 0.00022082342 -334.89222 0 925229 -334.89222 -334.89222 -1.0767601e-07 7.6227625e-06 -8.5609164e-06 6.1512581e-07 -334.89222 0 Loop time of 21.5788 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.890216264 -334.89222451 -334.89222451 Force two-norm initial, final = 0.691766 1.63155e-08 Force max component initial, final = 0.591863 1.02161e-08 Final line search alpha, max atom move = 1 1.02161e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.482 | 19.482 | 19.482 | 0.0 | 90.28 Neigh | 1.014 | 1.014 | 1.014 | 0.0 | 4.70 Comm | 0.32263 | 0.32263 | 0.32263 | 0.0 | 1.50 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.0020006 | 0.0020006 | 0.0020006 | 0.0 | 0.01 Other | | 0.7579 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46086 ave 46086 max 46086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46086 Ave neighs/atom = 397.293 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925229 -334.94402 -334.94402 -74.668572 -184.6975 284.51137 -323.81959 -334.94402 0 925300 -334.94492 -334.94492 -3.0997269 -5.7709141 -0.93913667 -2.5891301 -334.94492 0 925400 -334.94494 -334.94494 -0.38585661 0.18476266 -2.7874815 1.445149 -334.94494 0 925500 -334.94494 -334.94494 0.93433857 0.57442036 1.8649354 0.36365993 -334.94494 0 925600 -334.94494 -334.94494 -1.0521506 -1.055273 -1.5999036 -0.50127519 -334.94494 0 925700 -334.94494 -334.94494 -0.00048120038 0.037022181 -0.042076733 0.0036109515 -334.94494 0 925800 -334.94494 -334.94494 -0.0018367168 8.4207598e-06 -0.0011115241 -0.0044070471 -334.94494 0 925900 -334.94494 -334.94494 -1.5023172e-05 -9.0662018e-05 0.00014585307 -0.00010026056 -334.94494 0 925931 -334.94494 -334.94494 3.2886477e-06 5.2295985e-06 2.422165e-06 2.2141797e-06 -334.94494 0 Loop time of 20.3209 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 = -334.944021953 -334.944942366 -334.944942366 Force two-norm initial, final = 0.571553 8.91238e-09 Force max component initial, final = 0.38651 6.2424e-09 Final line search alpha, max atom move = 1 6.2424e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.882 | 18.882 | 18.882 | 0.0 | 92.92 Neigh | 0.37053 | 0.37053 | 0.37053 | 0.0 | 1.82 Comm | 0.21826 | 0.21826 | 0.21826 | 0.0 | 1.07 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0019314 | 0.0019314 | 0.0019314 | 0.0 | 0.01 Other | | 0.8478 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 925931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925931 -334.96835 -334.96835 -22.469651 -258.47601 328.34253 -137.27547 -334.96835 0 926000 -334.96863 -334.96863 -16.662003 -16.069027 -25.308388 -8.6085957 -334.96863 0 926100 -334.96863 -334.96863 -0.74017797 0.53985298 1.7599803 -4.5203672 -334.96863 0 926200 -334.96863 -334.96863 0.040214557 0.039013052 0.060250762 0.021379857 -334.96863 0 926300 -334.96863 -334.96863 0.004848815 0.0076400066 0.0021225275 0.0047839109 -334.96863 0 926400 -334.96863 -334.96863 1.643193e-07 -1.7771698e-06 1.9279721e-06 3.4215557e-07 -334.96863 0 926500 -334.96863 -334.96863 5.1653954e-08 1.4910368e-08 5.8738652e-09 1.3417763e-07 -334.96863 0 926535 -334.96863 -334.96863 -3.1957705e-08 -3.555419e-09 -6.428506e-08 -2.8032634e-08 -334.96863 0 Loop time of 17.3313 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 = -334.968354839 -334.96863296 -334.96863296 Force two-norm initial, final = 0.527631 8.79874e-11 Force max component initial, final = 0.391868 7.66956e-11 Final line search alpha, max atom move = 1 7.66956e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.654 | 15.654 | 15.654 | 0.0 | 90.32 Neigh | 0.38658 | 0.38658 | 0.38658 | 0.0 | 2.23 Comm | 0.35008 | 0.35008 | 0.35008 | 0.0 | 2.02 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.017985 | 0.017985 | 0.017985 | 0.0 | 0.10 Other | | 0.9219 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46086 ave 46086 max 46086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46086 Ave neighs/atom = 397.293 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926535 -334.96578 -334.96578 3.0553066 -343.81437 334.41231 18.567976 -334.96578 0 926600 -334.96594 -334.96594 0.011127232 0.16419183 -0.6992139 0.56840376 -334.96594 0 926700 -334.96594 -334.96594 0.037147623 0.3036213 -0.20053898 0.0083605432 -334.96594 0 926800 -334.96594 -334.96594 0.026019983 0.14716774 -0.13669839 0.067590594 -334.96594 0 926900 -334.96594 -334.96594 -0.00083449955 -0.0049578665 -0.0035985997 0.0060529676 -334.96594 0 927000 -334.96594 -334.96594 0.00034583873 0.00046711028 0.00028853021 0.0002818757 -334.96594 0 927065 -334.96594 -334.96594 -9.4511301e-06 5.1390748e-06 -1.3230959e-05 -2.0261506e-05 -334.96594 0 Loop time of 15.0128 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 = -334.965784131 -334.965937374 -334.965937374 Force two-norm initial, final = 0.573058 2.95977e-08 Force max component initial, final = 0.410321 2.41806e-08 Final line search alpha, max atom move = 1 2.41806e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.794 | 13.794 | 13.794 | 0.0 | 91.88 Neigh | 0.086183 | 0.086183 | 0.086183 | 0.0 | 0.57 Comm | 0.20267 | 0.20267 | 0.20267 | 0.0 | 1.35 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.021799 | 0.021799 | 0.021799 | 0.0 | 0.15 Other | | 0.9075 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46068 ave 46068 max 46068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46068 Ave neighs/atom = 397.138 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 : 927065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927065 -334.94177 -334.94177 26.083824 -397.13848 329.62644 145.76351 -334.94177 0 927100 -334.94209 -334.94209 4.5589302 6.8533061 -4.7254272 11.548912 -334.94209 0 927200 -334.9421 -334.9421 0.67729603 -2.5135407 3.1877942 1.3576346 -334.9421 0 927300 -334.9421 -334.9421 0.17516669 1.3279906 -0.39441333 -0.40807716 -334.9421 0 927400 -334.9421 -334.9421 0.17888226 0.093208295 0.37892068 0.064517793 -334.9421 0 927500 -334.9421 -334.9421 0.020012082 0.036800002 0.039740849 -0.016504606 -334.9421 0 927600 -334.9421 -334.9421 7.8310379e-05 0.00029105079 0.00034039063 -0.00039651029 -334.9421 0 927700 -334.9421 -334.9421 4.2473002e-06 2.7945377e-06 5.6289633e-06 4.3183995e-06 -334.9421 0 927706 -334.9421 -334.9421 8.6728221e-07 -4.5030057e-07 2.227916e-06 8.2423121e-07 -334.9421 0 Loop time of 18.4107 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.941767026 -334.942104667 -334.942104667 Force two-norm initial, final = 0.642344 8.93807e-09 Force max component initial, final = 0.473962 2.6581e-09 Final line search alpha, max atom move = 1 2.6581e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.015 | 17.015 | 17.015 | 0.0 | 92.42 Neigh | 0.29318 | 0.29318 | 0.29318 | 0.0 | 1.59 Comm | 0.21509 | 0.21509 | 0.21509 | 0.0 | 1.17 Output | 0.020783 | 0.020783 | 0.020783 | 0.0 | 0.11 Modify | 0.0017784 | 0.0017784 | 0.0017784 | 0.0 | 0.01 Other | | 0.8653 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45856 ave 45856 max 45856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45856 Ave neighs/atom = 395.31 Neighbor list builds = 33 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 : 927706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927706 -334.90316 -334.90316 48.281682 -407.77458 314.83193 237.7877 -334.90316 0 927800 -334.90375 -334.90375 -3.6774389 -15.41559 -3.7354127 8.1186863 -334.90375 0 927900 -334.90376 -334.90376 0.022784088 -0.21642652 -0.092835434 0.37761422 -334.90376 0 928000 -334.90376 -334.90376 -0.020572274 0.02134194 -0.19580595 0.11274719 -334.90376 0 928100 -334.90376 -334.90376 0.013074738 0.0093277066 0.0229639 0.0069326058 -334.90376 0 928120 -334.90376 -334.90376 0.003406304 -0.036239618 0.044865183 0.0015933473 -334.90376 0 Loop time of 12.1084 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 = -334.90316033 -334.90375695 -334.90375695 Force two-norm initial, final = 0.682543 7.03035e-05 Force max component initial, final = 0.486672 5.3533e-05 Final line search alpha, max atom move = 1 5.3533e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.089 | 11.089 | 11.089 | 0.0 | 91.58 Neigh | 0.32576 | 0.32576 | 0.32576 | 0.0 | 2.69 Comm | 0.12858 | 0.12858 | 0.12858 | 0.0 | 1.06 Output | 0.020535 | 0.020535 | 0.020535 | 0.0 | 0.17 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.01 Other | | 0.543 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45817 ave 45817 max 45817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45817 Ave neighs/atom = 394.974 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928120 -334.85722 -334.85722 65.145384 -376.79844 284.6549 287.57969 -334.85722 0 928200 -334.85797 -334.85797 -6.1174224 -14.99278 -2.7296383 -0.62984902 -334.85797 0 928300 -334.85797 -334.85797 0.030380641 -0.65602995 0.071835912 0.67533596 -334.85797 0 928400 -334.85797 -334.85797 -0.0095668214 0.098970665 -0.23561121 0.10794009 -334.85797 0 928500 -334.85797 -334.85797 -0.00078051459 0.0021816555 0.0012367305 -0.0057599297 -334.85797 0 928527 -334.85797 -334.85797 0.0017584023 -0.0074643779 -0.0047006333 0.017440218 -334.85797 0 Loop time of 11.8568 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.857221061 -334.857974084 -334.857974084 Force two-norm initial, final = 0.667732 3.64381e-05 Force max component initial, final = 0.449732 2.0814e-05 Final line search alpha, max atom move = 1 2.0814e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.786 | 10.786 | 10.786 | 0.0 | 90.97 Neigh | 0.32699 | 0.32699 | 0.32699 | 0.0 | 2.76 Comm | 0.17664 | 0.17664 | 0.17664 | 0.0 | 1.49 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.01 Other | | 0.5655 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45590 ave 45590 max 45590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45590 Ave neighs/atom = 393.017 Neighbor list builds = 45 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928527 -334.81077 -334.81077 55.868467 -344.50035 239.84567 272.26009 -334.81077 0 928600 -334.81147 -334.81147 -0.97091764 1.3097452 -4.3466532 0.12415512 -334.81147 0 928700 -334.81148 -334.81148 -0.22443788 0.0038386731 -1.4248485 0.74769623 -334.81148 0 928800 -334.81148 -334.81148 -0.058931531 -0.50379532 0.14998113 0.1770196 -334.81148 0 928900 -334.81148 -334.81148 -0.1810304 -0.51886572 -0.14172457 0.11749911 -334.81148 0 929000 -334.81148 -334.81148 -0.016289416 -0.0041709419 -0.098343969 0.053646664 -334.81148 0 929100 -334.81148 -334.81148 0.00087260241 0.0012950657 0.00045984712 0.00086289438 -334.81148 0 929200 -334.81148 -334.81148 -3.4113204e-06 1.4578185e-05 -8.8984488e-06 -1.5913697e-05 -334.81148 0 929218 -334.81148 -334.81148 -3.2981968e-05 -7.3463959e-06 -4.3063721e-05 -4.8535788e-05 -334.81148 0 Loop time of 20.0553 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 = -334.810770521 -334.811483497 -334.811483497 Force two-norm initial, final = 0.606002 7.80946e-08 Force max component initial, final = 0.411218 5.793e-08 Final line search alpha, max atom move = 1 5.793e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.281 | 18.281 | 18.281 | 0.0 | 91.15 Neigh | 0.33454 | 0.33454 | 0.33454 | 0.0 | 1.67 Comm | 0.36106 | 0.36106 | 0.36106 | 0.0 | 1.80 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0019631 | 0.0019631 | 0.0019631 | 0.0 | 0.01 Other | | 1.076 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45609 ave 45609 max 45609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45609 Ave neighs/atom = 393.181 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 : 929218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929218 -334.76908 -334.76908 41.6582 -312.43147 189.79928 247.6068 -334.76908 0 929300 -334.76963 -334.76963 -1.8385972 -1.2698435 -0.18444779 -4.0615004 -334.76963 0 929400 -334.76964 -334.76964 -0.15504482 0.022800576 0.36009864 -0.84803368 -334.76964 0 929500 -334.76964 -334.76964 -0.35402394 -0.89348401 0.024072328 -0.19266015 -334.76964 0 929600 -334.76964 -334.76964 -0.091043828 -0.15314942 -0.12691916 0.0069370919 -334.76964 0 929700 -334.76964 -334.76964 -0.01631776 -0.13088239 0.10917955 -0.027250435 -334.76964 0 929785 -334.76964 -334.76964 -0.00080882407 -0.013159704 0.016973347 -0.0062401149 -334.76964 0 Loop time of 16.391 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.769077155 -334.769637734 -334.769637734 Force two-norm initial, final = 0.535037 4.25415e-05 Force max component initial, final = 0.372969 2.026e-05 Final line search alpha, max atom move = 1 2.026e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.905 | 14.905 | 14.905 | 0.0 | 90.93 Neigh | 0.44512 | 0.44512 | 0.44512 | 0.0 | 2.72 Comm | 0.26338 | 0.26338 | 0.26338 | 0.0 | 1.61 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.021902 | 0.021902 | 0.021902 | 0.0 | 0.13 Other | | 0.7559 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45616 ave 45616 max 45616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45616 Ave neighs/atom = 393.241 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 : 929785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929785 -334.7363 -334.7363 34.049612 -240.44897 140.32079 202.27702 -334.7363 0 929800 -334.73659 -334.73659 8.9097859 8.0658333 6.1786865 12.484838 -334.73659 0 929900 -334.73664 -334.73664 2.1059209 1.8182322 1.8081561 2.6913743 -334.73664 0 930000 -334.73665 -334.73665 0.48350835 -0.39365215 1.0368314 0.80734577 -334.73665 0 930100 -334.73665 -334.73665 -0.34661974 -0.027222964 -0.48457945 -0.52805682 -334.73665 0 930200 -334.73665 -334.73665 -0.011587089 -0.0063061643 0.013244461 -0.041699564 -334.73665 0 930300 -334.73665 -334.73665 -0.010306327 0.018223562 -0.0050101102 -0.044132433 -334.73665 0 930384 -334.73665 -334.73665 -0.00087627342 0.0014362415 0.00088792593 -0.0049529877 -334.73665 0 Loop time of 17.3991 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 = -334.736297123 -334.736645741 -334.736645741 Force two-norm initial, final = 0.417128 6.36756e-06 Force max component initial, final = 0.287057 5.91261e-06 Final line search alpha, max atom move = 1 5.91261e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.534 | 15.534 | 15.534 | 0.0 | 89.28 Neigh | 0.36497 | 0.36497 | 0.36497 | 0.0 | 2.10 Comm | 0.40493 | 0.40493 | 0.40493 | 0.0 | 2.33 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.001754 | 0.001754 | 0.001754 | 0.0 | 0.01 Other | | 1.093 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930384 -334.71539 -334.71539 8.6363315 -161.33481 85.995452 101.24836 -334.71539 0 930400 -334.71551 -334.71551 -10.21594 -5.6816821 -7.0265419 -17.939596 -334.71551 0 930500 -334.71552 -334.71552 -0.11811094 -2.2301755 2.0073872 -0.13154449 -334.71552 0 930600 -334.71552 -334.71552 -0.11885954 0.89675824 -0.89623736 -0.35709949 -334.71552 0 930700 -334.71552 -334.71552 0.096554966 -0.18527672 0.47642559 -0.0014839734 -334.71552 0 930800 -334.71552 -334.71552 -0.032886451 -0.0008145481 0.16871933 -0.26656413 -334.71552 0 930900 -334.71552 -334.71552 -0.0027997621 -0.013451194 0.013922589 -0.0088706808 -334.71552 0 931000 -334.71552 -334.71552 -0.00024619149 -0.0023932999 0.0015775219 7.7203477e-05 -334.71552 0 931100 -334.71552 -334.71552 1.2942361e-08 1.8154891e-05 -1.9727647e-05 1.6115833e-06 -334.71552 0 931185 -334.71552 -334.71552 -6.1593765e-10 1.7295996e-09 6.5989033e-10 -4.2373029e-09 -334.71552 0 Loop time of 22.8731 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.715393868 -334.715519986 -334.715519986 Force two-norm initial, final = 0.253614 2.96611e-11 Force max component initial, final = 0.192617 6.63072e-12 Final line search alpha, max atom move = 1 6.63072e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.402 | 21.402 | 21.402 | 0.0 | 93.57 Neigh | 0.063435 | 0.063435 | 0.063435 | 0.0 | 0.28 Comm | 0.35348 | 0.35348 | 0.35348 | 0.0 | 1.55 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0022984 | 0.0022984 | 0.0022984 | 0.0 | 0.01 Other | | 1.052 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45660 ave 45660 max 45660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45660 Ave neighs/atom = 393.621 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 : 931185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931185 -334.70804 -334.70804 4.9741274 -53.857824 29.171977 39.60823 -334.70804 0 931200 -334.70806 -334.70806 -1.0012628 -1.7522475 -2.4627037 1.211163 -334.70806 0 931300 -334.70807 -334.70807 -0.37349323 -0.7389402 0.17693533 -0.5584748 -334.70807 0 931400 -334.70807 -334.70807 -0.11483125 -0.03846136 -0.21004171 -0.095990676 -334.70807 0 931500 -334.70807 -334.70807 -0.10864406 -0.059264073 -0.15894763 -0.10772047 -334.70807 0 931600 -334.70807 -334.70807 0.094023458 0.072205995 0.086012141 0.12385224 -334.70807 0 931700 -334.70807 -334.70807 0.0079368164 -0.012159458 0.0081936963 0.027776211 -334.70807 0 931725 -334.70807 -334.70807 -0.0029394176 0.0026494809 0.0244721 -0.035939833 -334.70807 0 Loop time of 15.365 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.708044613 -334.708066093 -334.708066093 Force two-norm initial, final = 0.0889324 5.27065e-05 Force max component initial, final = 0.0643016 4.29083e-05 Final line search alpha, max atom move = 1 4.29083e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.338 | 14.338 | 14.338 | 0.0 | 93.31 Neigh | 0.12481 | 0.12481 | 0.12481 | 0.0 | 0.81 Comm | 0.14314 | 0.14314 | 0.14314 | 0.0 | 0.93 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.021796 | 0.021796 | 0.021796 | 0.0 | 0.14 Other | | 0.7374 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45684 ave 45684 max 45684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45684 Ave neighs/atom = 393.828 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 : 931725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931725 -334.71483 -334.71483 -13.059397 37.778452 -28.296509 -48.660134 -334.71483 0 931800 -334.71485 -334.71485 0.24602476 -0.65155656 -1.2858621 2.6754929 -334.71485 0 931900 -334.71485 -334.71485 -0.41291282 -0.62979237 -0.30403162 -0.30491447 -334.71485 0 932000 -334.71485 -334.71485 0.25950739 0.27389214 0.29394966 0.21068036 -334.71485 0 932100 -334.71485 -334.71485 0.018743524 0.025851094 0.0033408963 0.027038582 -334.71485 0 932165 -334.71485 -334.71485 -0.0044372988 -0.0064594036 0.0066721368 -0.01352463 -334.71485 0 Loop time of 12.5527 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.714831022 -334.714851169 -334.714851169 Force two-norm initial, final = 0.0828444 2.34987e-05 Force max component initial, final = 0.0580965 1.61475e-05 Final line search alpha, max atom move = 1 1.61475e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.385 | 11.385 | 11.385 | 0.0 | 90.70 Neigh | 0.17665 | 0.17665 | 0.17665 | 0.0 | 1.41 Comm | 0.30219 | 0.30219 | 0.30219 | 0.0 | 2.41 Output | 0.016479 | 0.016479 | 0.016479 | 0.0 | 0.13 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.01 Other | | 0.6712 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45700 ave 45700 max 45700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45700 Ave neighs/atom = 393.966 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 : 932165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932165 -334.73521 -334.73521 -23.459327 132.63931 -88.459358 -114.55793 -334.73521 0 932200 -334.73534 -334.73534 4.462913 1.8799237 -5.5018902 17.010706 -334.73534 0 932300 -334.73534 -334.73534 -0.57207407 -0.34261826 -1.8321731 0.45856917 -334.73534 0 932400 -334.73534 -334.73534 -0.084321891 -0.25124503 0.064933239 -0.066653882 -334.73534 0 932500 -334.73534 -334.73534 0.078448391 0.074212381 0.3426889 -0.18155611 -334.73534 0 932560 -334.73534 -334.73534 -0.0033767612 -0.0065116784 0.006787901 -0.010406506 -334.73534 0 Loop time of 11.4448 on 1 procs for 395 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.73521338 -334.735344324 -334.735344324 Force two-norm initial, final = 0.238741 2.99376e-05 Force max component initial, final = 0.158358 1.24248e-05 Final line search alpha, max atom move = 1 1.24248e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.594 | 10.594 | 10.594 | 0.0 | 92.57 Neigh | 0.079418 | 0.079418 | 0.079418 | 0.0 | 0.69 Comm | 0.113 | 0.113 | 0.113 | 0.0 | 0.99 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.01 Other | | 0.6568 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45696 ave 45696 max 45696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45696 Ave neighs/atom = 393.931 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 : 932560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932560 -334.76733 -334.76733 -43.07972 218.71386 -142.22814 -205.72488 -334.76733 0 932600 -334.76765 -334.76765 5.7063023 13.600796 0.3466982 3.1714124 -334.76765 0 932700 -334.76768 -334.76768 0.11931774 0.31874234 0.15969176 -0.12048087 -334.76768 0 932800 -334.76768 -334.76768 0.016716205 0.15787851 0.072004833 -0.17973472 -334.76768 0 932900 -334.76768 -334.76768 -0.0059369641 -0.03431307 0.095401922 -0.078899744 -334.76768 0 932986 -334.76768 -334.76768 -0.0058681148 -0.0094894134 0.00095957876 -0.0090745097 -334.76768 0 Loop time of 12.4756 on 1 procs for 426 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.767329145 -334.767676083 -334.767676083 Force two-norm initial, final = 0.402959 1.57963e-05 Force max component initial, final = 0.261114 1.13262e-05 Final line search alpha, max atom move = 1 1.13262e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.076 | 11.076 | 11.076 | 0.0 | 88.79 Neigh | 0.65264 | 0.65264 | 0.65264 | 0.0 | 5.23 Comm | 0.26018 | 0.26018 | 0.26018 | 0.0 | 2.09 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.01 Other | | 0.4849 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45736 ave 45736 max 45736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45736 Ave neighs/atom = 394.276 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932986 -334.8084 -334.8084 -31.553311 307.75264 -186.05738 -216.3552 -334.8084 0 933000 -334.80881 -334.80881 16.103711 24.406214 -27.995888 51.900807 -334.80881 0 933100 -334.80891 -334.80891 -2.7961987 -9.7213184 -15.801336 17.134058 -334.80891 0 933200 -334.80892 -334.80892 0.13998483 0.73056981 -0.16153307 -0.14908224 -334.80892 0 933300 -334.80892 -334.80892 0.32797702 0.17004888 0.79220772 0.02167446 -334.80892 0 933400 -334.80892 -334.80892 0.12151165 0.146201 0.07297836 0.14535557 -334.80892 0 933500 -334.80892 -334.80892 -0.031843857 -0.05519971 0.089361808 -0.12969367 -334.80892 0 933600 -334.80892 -334.80892 -0.020025272 -0.050323528 -0.017274486 0.0075221974 -334.80892 0 933700 -334.80892 -334.80892 0.0014177103 0.04061455 -0.036893025 0.00053160575 -334.80892 0 933800 -334.80892 -334.80892 9.3620093e-06 8.5703828e-06 3.2294057e-06 1.628624e-05 -334.80892 0 933862 -334.80892 -334.80892 -7.7109243e-08 -6.1001251e-09 -1.9596249e-09 -2.2326798e-07 -334.80892 0 Loop time of 25.3005 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 = -334.808395475 -334.808915406 -334.808915406 Force two-norm initial, final = 0.508804 3.51707e-10 Force max component initial, final = 0.367391 2.66559e-10 Final line search alpha, max atom move = 1 2.66559e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.648 | 22.648 | 22.648 | 0.0 | 89.51 Neigh | 0.50315 | 0.50315 | 0.50315 | 0.0 | 1.99 Comm | 0.61151 | 0.61151 | 0.61151 | 0.0 | 2.42 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.022506 | 0.022506 | 0.022506 | 0.0 | 0.09 Other | | 1.515 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45759 ave 45759 max 45759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45759 Ave neighs/atom = 394.474 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 : 933862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933862 -334.85424 -334.85424 -56.104231 339.3386 -236.7067 -270.9446 -334.85424 0 933900 -334.85489 -334.85489 11.876515 -18.747877 -1.6408313 56.018253 -334.85489 0 934000 -334.85494 -334.85494 0.90834596 -1.6157094 4.7850033 -0.44425606 -334.85494 0 934100 -334.85494 -334.85494 -0.396161 0.48883764 -1.2466893 -0.43063136 -334.85494 0 934200 -334.85494 -334.85494 -0.30973887 0.57568116 -1.2650819 -0.23981592 -334.85494 0 934300 -334.85494 -334.85494 0.028990189 0.021214012 0.031427684 0.034328872 -334.85494 0 934400 -334.85494 -334.85494 -0.013439112 -0.0054323911 -0.049876619 0.014991673 -334.85494 0 934478 -334.85494 -334.85494 0.0024974379 -0.0079136333 0.0077286987 0.0076772483 -334.85494 0 Loop time of 17.9026 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 = -334.854239114 -334.854938834 -334.854938834 Force two-norm initial, final = 0.598696 1.64708e-05 Force max component initial, final = 0.405077 9.44299e-06 Final line search alpha, max atom move = 1 9.44299e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.072 | 16.072 | 16.072 | 0.0 | 89.78 Neigh | 0.62445 | 0.62445 | 0.62445 | 0.0 | 3.49 Comm | 0.25208 | 0.25208 | 0.25208 | 0.0 | 1.41 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.001476 | 0.001476 | 0.001476 | 0.0 | 0.01 Other | | 0.952 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45743 ave 45743 max 45743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45743 Ave neighs/atom = 394.336 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 : 934478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934478 -334.89951 -334.89951 -53.192118 382.43721 -275.36684 -266.64672 -334.89951 0 934500 -334.90015 -334.90015 -0.077419371 0.40369649 6.8159495 -7.4519041 -334.90015 0 934600 -334.90023 -334.90023 2.1164279 0.20796045 3.8652137 2.2761095 -334.90023 0 934700 -334.90023 -334.90023 0.82578766 1.9944288 0.62346447 -0.14053026 -334.90023 0 934800 -334.90023 -334.90023 0.67872884 -0.0017371605 0.58603692 1.4518868 -334.90023 0 934900 -334.90023 -334.90023 0.10144609 0.066483391 -0.013127263 0.25098215 -334.90023 0 935000 -334.90023 -334.90023 0.017090304 0.021343054 0.018147419 0.011780438 -334.90023 0 935100 -334.90023 -334.90023 0.0010485147 -0.00016122735 0.0022007039 0.0011060674 -334.90023 0 935200 -334.90023 -334.90023 1.6286865e-07 2.7757389e-06 -3.4126475e-06 1.1255145e-06 -334.90023 0 935292 -334.90023 -334.90023 1.6953941e-08 1.8994268e-08 4.1575782e-08 -9.7082278e-09 -334.90023 0 Loop time of 23.2629 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 = -334.899512945 -334.900227898 -334.900227898 Force two-norm initial, final = 0.653698 6.68973e-11 Force max component initial, final = 0.456489 4.96356e-11 Final line search alpha, max atom move = 1 4.96356e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.434 | 21.434 | 21.434 | 0.0 | 92.14 Neigh | 0.299 | 0.299 | 0.299 | 0.0 | 1.29 Comm | 0.3635 | 0.3635 | 0.3635 | 0.0 | 1.56 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0019276 | 0.0019276 | 0.0019276 | 0.0 | 0.01 Other | | 1.165 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46003 ave 46003 max 46003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46003 Ave neighs/atom = 396.578 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 : 935292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935292 -334.93778 -334.93778 -51.209425 397.51443 -312.90415 -238.23856 -334.93778 0 935300 -334.93821 -334.93821 -12.736049 -34.286003 -10.449625 6.5274812 -334.93821 0 935400 -334.93837 -334.93837 2.0494843 2.3988744 0.89216839 2.8574101 -334.93837 0 935500 -334.93837 -334.93837 -0.61257361 -2.0354845 0.83980879 -0.64204515 -334.93837 0 935600 -334.93837 -334.93837 -0.029651179 0.036931389 -0.083909372 -0.041975555 -334.93837 0 935652 -334.93837 -334.93837 -0.0015639987 -0.0015819482 -0.0017551709 -0.0013548769 -334.93837 0 Loop time of 10.6533 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 = -334.937775343 -334.938368109 -334.938368109 Force two-norm initial, final = 0.672573 5.34395e-06 Force max component initial, final = 0.47445 2.09537e-06 Final line search alpha, max atom move = 1 2.09537e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5193 | 9.5193 | 9.5193 | 0.0 | 89.36 Neigh | 0.3125 | 0.3125 | 0.3125 | 0.0 | 2.93 Comm | 0.1893 | 0.1893 | 0.1893 | 0.0 | 1.78 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.01 Other | | 0.6311 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46039 ave 46039 max 46039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46039 Ave neighs/atom = 396.888 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 : 935652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935652 -334.96193 -334.96193 -28.679072 386.7753 -328.19112 -144.62139 -334.96193 0 935700 -334.96226 -334.96226 5.8180587 -8.2150477 10.361609 15.307615 -334.96226 0 935800 -334.96227 -334.96227 -0.35272243 -0.46663798 0.54246889 -1.1339982 -334.96227 0 935900 -334.96227 -334.96227 -0.57699724 -0.44252924 -0.55994308 -0.72851939 -334.96227 0 936000 -334.96227 -334.96227 -0.10465313 0.13924526 -0.21314696 -0.24005769 -334.96227 0 936100 -334.96227 -334.96227 -0.0012362017 -0.0014315869 -0.0013155894 -0.00096142881 -334.96227 0 936200 -334.96227 -334.96227 -1.4118693e-05 -4.3073392e-05 1.9260417e-05 -1.8543104e-05 -334.96227 0 936290 -334.96227 -334.96227 -2.7850035e-05 -4.2939016e-05 8.6758298e-06 -4.9286919e-05 -334.96227 0 Loop time of 18.4098 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 = -334.961934892 -334.962268391 -334.962268391 Force two-norm initial, final = 0.631752 7.97699e-08 Force max component initial, final = 0.4616 5.88253e-08 Final line search alpha, max atom move = 1 5.88253e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.764 | 16.764 | 16.764 | 0.0 | 91.06 Neigh | 0.42229 | 0.42229 | 0.42229 | 0.0 | 2.29 Comm | 0.34614 | 0.34614 | 0.34614 | 0.0 | 1.88 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0015147 | 0.0015147 | 0.0015147 | 0.0 | 0.01 Other | | 0.8755 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46239 ave 46239 max 46239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46239 Ave neighs/atom = 398.612 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 : 936290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936290 -334.96504 -334.96504 -8.2795665 344.11317 -342.94175 -26.010113 -334.96504 0 936300 -334.96519 -334.96519 2.6203829 2.3222753 -2.3301012 7.8689747 -334.96519 0 936400 -334.9652 -334.9652 0.2733537 -1.7107165 -0.0060464862 2.536824 -334.9652 0 936500 -334.9652 -334.9652 0.28689721 0.087337181 0.58317444 0.19018 -334.9652 0 936600 -334.9652 -334.9652 -0.25663848 -0.360209 0.11853958 -0.52824601 -334.9652 0 936700 -334.9652 -334.9652 -0.24591242 -0.28000195 -0.18048508 -0.27725023 -334.9652 0 936800 -334.9652 -334.9652 -1.3760906e-05 0.00050777075 -0.00041328844 -0.00013576502 -334.9652 0 936900 -334.9652 -334.9652 4.8677543e-06 4.5980419e-06 8.3008893e-06 1.7043315e-06 -334.9652 0 937000 -334.9652 -334.9652 -1.0284276e-07 -4.029343e-07 1.4536958e-07 -5.0963571e-08 -334.9652 0 937099 -334.9652 -334.9652 -3.1158942e-08 -2.6326738e-08 -3.6805733e-08 -3.0344354e-08 -334.9652 0 Loop time of 22.832 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 = -334.965035894 -334.965198331 -334.965198331 Force two-norm initial, final = 0.580857 8.25579e-11 Force max component initial, final = 0.410669 4.3939e-11 Final line search alpha, max atom move = 1 4.3939e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.642 | 21.642 | 21.642 | 0.0 | 94.79 Neigh | 0.011807 | 0.011807 | 0.011807 | 0.0 | 0.05 Comm | 0.31861 | 0.31861 | 0.31861 | 0.0 | 1.40 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.0019786 | 0.0019786 | 0.0019786 | 0.0 | 0.01 Other | | 0.8576 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46255 ave 46255 max 46255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46255 Ave neighs/atom = 398.75 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 : 937099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937099 -334.94162 -334.94162 30.682213 277.70466 -333.8621 148.20408 -334.94162 0 937100 -334.94174 -334.94174 -34.654144 5.2207102 -42.434298 -66.748845 -334.94174 0 937200 -334.94191 -334.94191 -0.9551779 -1.7295048 -1.1479554 0.011926486 -334.94191 0 937300 -334.94192 -334.94192 -1.0063587 -0.78404988 -0.49522155 -1.7398048 -334.94192 0 937400 -334.94192 -334.94192 -0.0089121198 0.038427187 -0.056450867 -0.0087126787 -334.94192 0 937500 -334.94192 -334.94192 -0.0094343985 -0.014404069 -0.01518479 0.0012856641 -334.94192 0 937557 -334.94192 -334.94192 0.0018506377 0.0021696422 0.001654594 0.0017276768 -334.94192 0 Loop time of 13.2512 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.941617446 -334.941915667 -334.941915667 Force two-norm initial, final = 0.550325 5.5982e-06 Force max component initial, final = 0.39843 2.58865e-06 Final line search alpha, max atom move = 1 2.58865e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.891 | 11.891 | 11.891 | 0.0 | 89.74 Neigh | 0.33441 | 0.33441 | 0.33441 | 0.0 | 2.52 Comm | 0.37069 | 0.37069 | 0.37069 | 0.0 | 2.80 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.01 Other | | 0.6535 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46243 ave 46243 max 46243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46243 Ave neighs/atom = 398.647 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 : 937557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937557 -334.88883 -334.88883 66.484988 188.85385 -308.79523 319.39634 -334.88883 0 937600 -334.8897 -334.8897 -5.7674272 0.31528836 -40.333782 22.716212 -334.8897 0 937700 -334.88974 -334.88974 -2.3072089 -1.5416772 -2.6411383 -2.7388114 -334.88974 0 937800 -334.88974 -334.88974 0.12692084 0.48926128 1.1746482 -1.283147 -334.88974 0 937900 -334.88974 -334.88974 0.010699924 0.9862149 -0.84202334 -0.11209179 -334.88974 0 938000 -334.88974 -334.88974 0.10659247 0.37686109 0.12803738 -0.18512105 -334.88974 0 938100 -334.88974 -334.88974 0.045669404 0.062575016 0.065721484 0.0087117128 -334.88974 0 938146 -334.88974 -334.88974 0.013324533 0.0098615459 0.010043163 0.02006889 -334.88974 0 Loop time of 17.2423 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 = -334.888834215 -334.889743821 -334.889743821 Force two-norm initial, final = 0.588164 2.93063e-05 Force max component initial, final = 0.381182 2.39484e-05 Final line search alpha, max atom move = 1 2.39484e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.005 | 16.005 | 16.005 | 0.0 | 92.83 Neigh | 0.48663 | 0.48663 | 0.48663 | 0.0 | 2.82 Comm | 0.17327 | 0.17327 | 0.17327 | 0.0 | 1.00 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.01 Other | | 0.5754 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46236 ave 46236 max 46236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46236 Ave neighs/atom = 398.586 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 : 938146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938146 -334.80711 -334.80711 107.8139 84.577639 -276.82572 515.68978 -334.80711 0 938200 -334.80911 -334.80911 18.356425 19.51121 -7.7689491 43.327012 -334.80911 0 938300 -334.80918 -334.80918 -0.41838318 1.6381983 0.27115043 -3.1644983 -334.80918 0 938400 -334.80918 -334.80918 -1.0819399 -0.28191934 -2.6100182 -0.35388211 -334.80918 0 938500 -334.80918 -334.80918 -0.097779688 -0.050533752 -0.14315003 -0.099655284 -334.80918 0 938600 -334.80918 -334.80918 -0.0087554053 -0.0028881746 -0.015776877 -0.0076011644 -334.80918 0 938700 -334.80918 -334.80918 -1.1748494e-05 -0.0011571205 0.0012932467 -0.0001713716 -334.80918 0 938800 -334.80918 -334.80918 0.00036442941 0.00047201722 0.00026771742 0.00035355357 -334.80918 0 938850 -334.80918 -334.80918 -5.334261e-06 -9.5542651e-06 7.4345978e-06 -1.3883116e-05 -334.80918 0 Loop time of 20.3109 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 = -334.807109383 -334.809180899 -334.809180899 Force two-norm initial, final = 0.729496 2.24977e-08 Force max component initial, final = 0.615504 1.65673e-08 Final line search alpha, max atom move = 1 1.65673e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.662 | 18.662 | 18.662 | 0.0 | 91.88 Neigh | 0.47257 | 0.47257 | 0.47257 | 0.0 | 2.33 Comm | 0.31916 | 0.31916 | 0.31916 | 0.0 | 1.57 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0016859 | 0.0016859 | 0.0016859 | 0.0 | 0.01 Other | | 0.8548 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46214 ave 46214 max 46214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46214 Ave neighs/atom = 398.397 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938850 -334.70028 -334.70028 126.87744 -37.759604 -252.89592 671.28785 -334.70028 0 938900 -334.7035 -334.7035 -0.35851964 -21.097079 -4.4651841 24.486705 -334.7035 0 939000 -334.70371 -334.70371 -3.9480152 -4.8275834 -6.3369455 -0.67951682 -334.70371 0 939100 -334.70372 -334.70372 -0.14297172 -1.9035428 0.59839078 0.87623687 -334.70372 0 939200 -334.70372 -334.70372 -0.17725037 -0.57580851 -0.35078496 0.39484234 -334.70372 0 939300 -334.70372 -334.70372 0.04411966 0.053713839 0.035293457 0.043351684 -334.70372 0 939400 -334.70372 -334.70372 0.00051426106 0.00031615502 0.00072761964 0.00049900851 -334.70372 0 939500 -334.70372 -334.70372 0.00010634763 6.1530823e-05 0.00015057334 0.00010693872 -334.70372 0 939561 -334.70372 -334.70372 -2.0652255e-07 7.5746202e-06 6.6367499e-06 -1.4830938e-05 -334.70372 0 Loop time of 20.7569 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.700282509 -334.703722992 -334.703722992 Force two-norm initial, final = 0.891028 4.46231e-08 Force max component initial, final = 0.801336 1.77e-08 Final line search alpha, max atom move = 1 1.77e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.076 | 19.076 | 19.076 | 0.0 | 91.90 Neigh | 0.42307 | 0.42307 | 0.42307 | 0.0 | 2.04 Comm | 0.3225 | 0.3225 | 0.3225 | 0.0 | 1.55 Output | 0.016647 | 0.016647 | 0.016647 | 0.0 | 0.08 Modify | 0.0017326 | 0.0017326 | 0.0017326 | 0.0 | 0.01 Other | | 0.9168 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46206 ave 46206 max 46206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46206 Ave neighs/atom = 398.328 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 : 939561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939561 -334.57467 -334.57467 157.83221 -131.6531 -211.5586 816.70834 -334.57467 0 939600 -334.57917 -334.57917 -24.438968 24.587889 18.321179 -116.22597 -334.57917 0 939700 -334.57948 -334.57948 0.74009864 -0.38708207 1.9972725 0.61010543 -334.57948 0 939800 -334.57949 -334.57949 0.047898361 -0.027749387 0.3627745 -0.19133003 -334.57949 0 939900 -334.57949 -334.57949 0.046522746 -0.00078555399 0.063804278 0.076549514 -334.57949 0 940000 -334.57949 -334.57949 -0.00026437345 0.018243613 0.0030951074 -0.02213184 -334.57949 0 940100 -334.57949 -334.57949 -4.3000886e-07 4.4368984e-06 -3.0586378e-05 2.4859453e-05 -334.57949 0 940108 -334.57949 -334.57949 -1.4633795e-05 -1.2886184e-05 -7.508041e-05 4.4065208e-05 -334.57949 0 Loop time of 16.1155 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 = -334.574672656 -334.57948679 -334.57948679 Force two-norm initial, final = 1.05952 1.31947e-07 Force max component initial, final = 0.975103 8.96706e-08 Final line search alpha, max atom move = 1 8.96706e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.668 | 14.668 | 14.668 | 0.0 | 91.02 Neigh | 0.59613 | 0.59613 | 0.59613 | 0.0 | 3.70 Comm | 0.20273 | 0.20273 | 0.20273 | 0.0 | 1.26 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.022128 | 0.022128 | 0.022128 | 0.0 | 0.14 Other | | 0.6258 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46336 ave 46336 max 46336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46336 Ave neighs/atom = 399.448 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 : 940108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940108 -334.43789 -334.43789 174.87347 -205.77807 -172.73449 903.13296 -334.43789 0 940200 -334.44358 -334.44358 -10.147068 -13.004014 -2.9906553 -14.446534 -334.44358 0 940300 -334.44364 -334.44364 0.47417904 0.39399868 0.91933392 0.10920453 -334.44364 0 940400 -334.44364 -334.44364 -0.0038001762 -0.0035928306 -0.043630004 0.035822306 -334.44364 0 940500 -334.44364 -334.44364 -0.00012834599 0.00025011152 6.2109919e-05 -0.00069725941 -334.44364 0 940508 -334.44364 -334.44364 -0.0018711729 -0.0016631649 -0.0017667098 -0.0021836439 -334.44364 0 Loop time of 12.1623 on 1 procs for 400 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.437885973 -334.443644243 -334.443644243 Force two-norm initial, final = 1.16935 4.87475e-06 Force max component initial, final = 1.07854 2.60709e-06 Final line search alpha, max atom move = 1 2.60709e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.879 | 10.879 | 10.879 | 0.0 | 89.45 Neigh | 0.84717 | 0.84717 | 0.84717 | 0.0 | 6.97 Comm | 0.16029 | 0.16029 | 0.16029 | 0.0 | 1.32 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.01 Other | | 0.2748 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46300 ave 46300 max 46300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46300 Ave neighs/atom = 399.138 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 : 940508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940508 -334.29762 -334.29762 183.47082 -267.84335 -137.35177 955.60759 -334.29762 0 940600 -334.30376 -334.30376 5.6245755 -3.012511 13.963509 5.9227286 -334.30376 0 940700 -334.30379 -334.30379 -0.16997161 0.40604923 -0.56059943 -0.35536464 -334.30379 0 940800 -334.30379 -334.30379 -0.68759235 -2.5859012 -0.059063843 0.58218799 -334.30379 0 940900 -334.30379 -334.30379 -0.010363721 0.0085288074 -0.068224708 0.028604738 -334.30379 0 940948 -334.30379 -334.30379 -0.020380418 -0.011141479 -0.01340464 -0.036595137 -334.30379 0 Loop time of 13.3165 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.297624062 -334.303789827 -334.303789827 Force two-norm initial, final = 1.24157 4.96311e-05 Force max component initial, final = 1.14151 4.37035e-05 Final line search alpha, max atom move = 1 4.37035e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.528 | 11.528 | 11.528 | 0.0 | 86.57 Neigh | 0.83832 | 0.83832 | 0.83832 | 0.0 | 6.30 Comm | 0.33866 | 0.33866 | 0.33866 | 0.0 | 2.54 Output | 0.020537 | 0.020537 | 0.020537 | 0.0 | 0.15 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.01 Other | | 0.5896 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46260 ave 46260 max 46260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46260 Ave neighs/atom = 398.793 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 : 940948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940948 -334.1606 -334.1606 188.23363 -284.36149 -107.16272 956.2251 -334.1606 0 941000 -334.16624 -334.16624 -16.392683 -15.561552 -30.594851 -3.0216453 -334.16624 0 941100 -334.16658 -334.16658 0.50547529 0.61034904 -0.36472668 1.2708035 -334.16658 0 941200 -334.16659 -334.16659 -0.64278364 0.33369236 -1.0070794 -1.2549639 -334.16659 0 941300 -334.16659 -334.16659 -0.12509717 -0.23700779 0.78868928 -0.926973 -334.16659 0 941400 -334.16659 -334.16659 -0.018559722 0.00035336431 -0.078724744 0.022692215 -334.16659 0 941454 -334.16659 -334.16659 -0.025287654 -0.020295078 -0.028318807 -0.027249079 -334.16659 0 Loop time of 15.0584 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.160599402 -334.166593043 -334.166593043 Force two-norm initial, final = 1.24259 7.11544e-05 Force max component initial, final = 1.14258 3.38472e-05 Final line search alpha, max atom move = 1 3.38472e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.558 | 13.558 | 13.558 | 0.0 | 90.03 Neigh | 0.63645 | 0.63645 | 0.63645 | 0.0 | 4.23 Comm | 0.27044 | 0.27044 | 0.27044 | 0.0 | 1.80 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.01 Other | | 0.5925 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46204 ave 46204 max 46204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46204 Ave neighs/atom = 398.31 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 : 941454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941454 -334.1894 -334.1894 -25.90945 3.3056532 63.572428 -144.60643 -334.1894 0 941500 -334.18954 -334.18954 11.506613 5.9924056 10.507848 18.019584 -334.18954 0 941600 -334.18955 -334.18955 0.24271578 -2.7036922 -0.56413465 3.9959742 -334.18955 0 941700 -334.18955 -334.18955 -0.24508285 -0.56703439 0.9653219 -1.1335361 -334.18955 0 941800 -334.18955 -334.18955 -0.31038095 -0.89305718 -0.32445895 0.28637329 -334.18955 0 941900 -334.18955 -334.18955 0.12070171 0.21424549 -0.11046539 0.25832502 -334.18955 0 942000 -334.18955 -334.18955 0.03279543 0.066286178 -0.064246118 0.09634623 -334.18955 0 942100 -334.18955 -334.18955 -0.00015033955 -0.00042678107 -0.0029124264 0.0028881888 -334.18955 0 942200 -334.18955 -334.18955 -0.00014816879 -0.00011359262 -0.00017368026 -0.00015723348 -334.18955 0 942252 -334.18955 -334.18955 -1.8414652e-07 9.4968139e-06 -2.4702314e-06 -7.5790221e-06 -334.18955 0 Loop time of 23.1775 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 = -334.189395 -334.189552789 -334.189552789 Force two-norm initial, final = 0.195798 1.90883e-08 Force max component initial, final = 0.172843 1.13507e-08 Final line search alpha, max atom move = 1 1.13507e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.116 | 21.116 | 21.116 | 0.0 | 91.11 Neigh | 0.34303 | 0.34303 | 0.34303 | 0.0 | 1.48 Comm | 0.52546 | 0.52546 | 0.52546 | 0.0 | 2.27 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0019925 | 0.0019925 | 0.0019925 | 0.0 | 0.01 Other | | 1.19 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46216 ave 46216 max 46216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46216 Ave neighs/atom = 398.414 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 : 942252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942252 -334.05752 -334.05752 181.99602 -297.44282 -72.115669 915.54654 -334.05752 0 942300 -334.06241 -334.06241 -29.780909 -44.111628 -42.299309 -2.9317921 -334.06241 0 942400 -334.06269 -334.06269 0.034389759 1.3233357 1.3554755 -2.5756419 -334.06269 0 942500 -334.06269 -334.06269 0.6457251 0.067139156 -0.030785428 1.9008216 -334.06269 0 942600 -334.06269 -334.06269 0.91550233 0.61727363 1.3595725 0.76966088 -334.06269 0 942700 -334.06269 -334.06269 0.03010293 -0.09131406 0.29510302 -0.11348017 -334.06269 0 942800 -334.06269 -334.06269 0.011045613 -0.001838115 -0.015174075 0.050149029 -334.06269 0 942900 -334.06269 -334.06269 -0.066542384 -0.091818863 -0.067810413 -0.039997876 -334.06269 0 942976 -334.06269 -334.06269 -1.4985863e-05 0.00022887327 -0.0002280458 -4.5785066e-05 -334.06269 0 Loop time of 21.0675 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.057519525 -334.062694736 -334.062694736 Force two-norm initial, final = 1.19303 1.5555e-06 Force max component initial, final = 1.09427 3.15112e-07 Final line search alpha, max atom move = 1 3.15112e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.239 | 19.239 | 19.239 | 0.0 | 91.32 Neigh | 0.43512 | 0.43512 | 0.43512 | 0.0 | 2.07 Comm | 0.36384 | 0.36384 | 0.36384 | 0.0 | 1.73 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0019913 | 0.0019913 | 0.0019913 | 0.0 | 0.01 Other | | 1.027 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46172 ave 46172 max 46172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46172 Ave neighs/atom = 398.034 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 : 942976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942976 -333.94351 -333.94351 164.9741 -290.28664 -48.709231 833.91816 -333.94351 0 943000 -333.94731 -333.94731 20.219359 11.632997 33.272054 15.753026 -333.94731 0 943100 -333.94776 -333.94776 -9.3501026 -13.61896 -25.454956 11.023608 -333.94776 0 943200 -333.94779 -333.94779 0.84947606 2.1876569 -3.8036754 4.1644468 -333.94779 0 943300 -333.94779 -333.94779 1.1453575 4.6329555 2.105024 -3.301907 -333.94779 0 943400 -333.94779 -333.94779 0.061415927 0.2518679 -0.060721478 -0.0068986407 -333.94779 0 943500 -333.94779 -333.94779 0.082012697 0.12767572 0.053530714 0.064831656 -333.94779 0 943600 -333.94779 -333.94779 0.055937502 0.066892737 -0.037733426 0.13865319 -333.94779 0 943700 -333.94779 -333.94779 -2.530906e-05 0.012313716 -0.0084689217 -0.0039207211 -333.94779 0 943800 -333.94779 -333.94779 -1.7854041e-06 -5.3359269e-06 -1.941783e-06 1.9214977e-06 -333.94779 0 943900 -333.94779 -333.94779 -5.3585791e-08 -6.6281355e-08 -3.28612e-08 -6.1614816e-08 -333.94779 0 943974 -333.94779 -333.94779 -4.5732566e-09 -9.0454885e-09 -3.318318e-09 -1.3559632e-09 -333.94779 0 Loop time of 29.2891 on 1 procs for 998 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.943505516 -333.947792444 -333.947792444 Force two-norm initial, final = 1.09255 1.8174e-11 Force max component initial, final = 0.996999 1.08199e-11 Final line search alpha, max atom move = 1 1.08199e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.343 | 26.343 | 26.343 | 0.0 | 89.94 Neigh | 0.9951 | 0.9951 | 0.9951 | 0.0 | 3.40 Comm | 0.57549 | 0.57549 | 0.57549 | 0.0 | 1.96 Output | 0.020952 | 0.020952 | 0.020952 | 0.0 | 0.07 Modify | 0.0024703 | 0.0024703 | 0.0024703 | 0.0 | 0.01 Other | | 1.352 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46128 ave 46128 max 46128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46128 Ave neighs/atom = 397.655 Neighbor list builds = 118 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943974 -333.84494 -333.84494 139.75302 -265.17593 -32.107518 716.5425 -333.84494 0 944000 -333.84786 -333.84786 -5.4071345 -5.9873728 -10.052295 -0.18173557 -333.84786 0 944100 -333.84814 -333.84814 -0.90668074 -3.957854 0.4038033 0.83400851 -333.84814 0 944200 -333.84814 -333.84814 -2.5280534 -2.0452567 -2.4169434 -3.1219602 -333.84814 0 944300 -333.84814 -333.84814 -0.06570771 -0.15591722 -0.053353953 0.012148042 -333.84814 0 944400 -333.84814 -333.84814 -0.0086327166 0.0057644584 0.0015320897 -0.033194698 -333.84814 0 944499 -333.84814 -333.84814 4.1452479e-05 0.00010365788 -4.9556661e-05 7.0256222e-05 -333.84814 0 Loop time of 15.6086 on 1 procs for 525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.844940911 -333.84813943 -333.84813943 Force two-norm initial, final = 0.945253 3.94677e-07 Force max component initial, final = 0.856915 1.24019e-07 Final line search alpha, max atom move = 1 1.24019e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.74 | 13.74 | 13.74 | 0.0 | 88.03 Neigh | 0.55956 | 0.55956 | 0.55956 | 0.0 | 3.58 Comm | 0.39891 | 0.39891 | 0.39891 | 0.0 | 2.56 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 0.01 Other | | 0.9082 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46093 ave 46093 max 46093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46093 Ave neighs/atom = 397.353 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 : 944499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944499 -333.764 -333.764 112.75137 -228.14671 -24.536597 590.93743 -333.764 0 944500 -333.76418 -333.76418 -76.59069 -95.942758 -40.437339 -93.391973 -333.76418 0 944600 -333.76612 -333.76612 -4.8720351 -6.8320654 0.71188757 -8.4959275 -333.76612 0 944700 -333.76614 -333.76614 0.53095923 0.9147383 0.62225494 0.05588444 -333.76614 0 944800 -333.76614 -333.76614 0.017513594 0.00087220889 0.023382255 0.028286318 -333.76614 0 944900 -333.76614 -333.76614 0.0049981881 0.036040914 0.031723349 -0.052769699 -333.76614 0 945000 -333.76614 -333.76614 -7.9942248e-05 0.00011800444 -0.00025368399 -0.0001041472 -333.76614 0 945050 -333.76614 -333.76614 -1.9273104e-08 -8.1610643e-08 2.8921984e-07 -2.6542851e-07 -333.76614 0 Loop time of 16.0214 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 = -333.763997018 -333.766138014 -333.766138014 Force two-norm initial, final = 0.783363 1.86447e-09 Force max component initial, final = 0.706881 4.04561e-10 Final line search alpha, max atom move = 1 4.04561e-10 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.273 | 14.273 | 14.273 | 0.0 | 89.09 Neigh | 0.42768 | 0.42768 | 0.42768 | 0.0 | 2.67 Comm | 0.44626 | 0.44626 | 0.44626 | 0.0 | 2.79 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0015216 | 0.0015216 | 0.0015216 | 0.0 | 0.01 Other | | 0.8728 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 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 : 945050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945050 -333.70199 -333.70199 80.603239 -190.0332 -18.992652 450.83557 -333.70199 0 945100 -333.7032 -333.7032 20.640114 25.796438 24.97602 11.147883 -333.7032 0 945200 -333.70324 -333.70324 0.47662776 0.92442668 0.10285391 0.40260268 -333.70324 0 945300 -333.70324 -333.70324 0.96247697 1.9415782 0.64378157 0.30207116 -333.70324 0 945400 -333.70324 -333.70324 0.3673603 0.82162833 0.10385291 0.17659967 -333.70324 0 945491 -333.70324 -333.70324 -0.00087695836 -0.00042666977 -0.0017265492 -0.00047765611 -333.70324 0 Loop time of 12.7195 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 = -333.701994259 -333.703243043 -333.703243043 Force two-norm initial, final = 0.604673 4.34515e-06 Force max component initial, final = 0.539398 2.06592e-06 Final line search alpha, max atom move = 1 2.06592e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.606 | 11.606 | 11.606 | 0.0 | 91.25 Neigh | 0.30264 | 0.30264 | 0.30264 | 0.0 | 2.38 Comm | 0.25193 | 0.25193 | 0.25193 | 0.0 | 1.98 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.01 Other | | 0.5574 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46084 ave 46084 max 46084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46084 Ave neighs/atom = 397.276 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945491 -333.66016 -333.66016 63.646584 -119.71061 -1.0485664 311.69893 -333.66016 0 945500 -333.66061 -333.66061 -4.9951112 9.6862344 -58.707383 34.035815 -333.66061 0 945600 -333.66074 -333.66074 1.3322959 -0.18693834 4.220907 -0.037080957 -333.66074 0 945700 -333.66075 -333.66075 -0.025029787 2.8636843 -4.0164146 1.077641 -333.66075 0 945800 -333.66075 -333.66075 -0.25835575 -1.3899225 -0.14639246 0.76124776 -333.66075 0 945900 -333.66075 -333.66075 0.35971857 0.390676 0.29198663 0.39649307 -333.66075 0 946000 -333.66075 -333.66075 0.00013123743 -0.00053535387 0.00068768446 0.00024138169 -333.66075 0 946100 -333.66075 -333.66075 3.361373e-05 -0.000125368 0.00011353199 0.0001126772 -333.66075 0 946164 -333.66075 -333.66075 7.9522985e-05 5.7495336e-05 6.0407788e-05 0.00012066583 -333.66075 0 Loop time of 19.4474 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.660160985 -333.660747624 -333.660747624 Force two-norm initial, final = 0.412325 1.76878e-07 Force max component initial, final = 0.372984 1.44385e-07 Final line search alpha, max atom move = 1 1.44385e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.719 | 17.719 | 17.719 | 0.0 | 91.11 Neigh | 0.32691 | 0.32691 | 0.32691 | 0.0 | 1.68 Comm | 0.42807 | 0.42807 | 0.42807 | 0.0 | 2.20 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.022185 | 0.022185 | 0.022185 | 0.0 | 0.11 Other | | 0.951 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 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 : 946164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946164 -333.63929 -333.63929 35.216817 -63.717072 10.484614 158.88291 -333.63929 0 946200 -333.63944 -333.63944 21.815382 16.159621 31.37894 17.907585 -333.63944 0 946300 -333.63945 -333.63945 -0.75264818 0.80746602 -0.51614423 -2.5492663 -333.63945 0 946400 -333.63945 -333.63945 0.32539051 -0.061064683 0.19893249 0.83830372 -333.63945 0 946500 -333.63945 -333.63945 -0.080453307 0.28529603 -0.58224247 0.055586514 -333.63945 0 946600 -333.63945 -333.63945 0.010889632 -0.13049149 0.45511485 -0.29195446 -333.63945 0 946700 -333.63945 -333.63945 -0.021574638 -0.017772587 -0.0099060963 -0.037045231 -333.63945 0 946800 -333.63945 -333.63945 -0.0026266242 -0.0028711255 -0.0014510533 -0.0035576936 -333.63945 0 946900 -333.63945 -333.63945 -4.5932703e-07 -2.3915445e-06 1.7757396e-06 -7.6217622e-07 -333.63945 0 947000 -333.63945 -333.63945 9.6932334e-08 4.8880728e-07 -9.346301e-08 -1.0454727e-07 -333.63945 0 947092 -333.63945 -333.63945 -3.6444305e-08 -5.4832242e-08 -1.8147772e-08 -3.63529e-08 -333.63945 0 Loop time of 26.2697 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 = -333.639286806 -333.639446232 -333.639446232 Force two-norm initial, final = 0.211873 8.57487e-11 Force max component initial, final = 0.190143 6.56275e-11 Final line search alpha, max atom move = 1 6.56275e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.405 | 24.405 | 24.405 | 0.0 | 92.90 Neigh | 0.19142 | 0.19142 | 0.19142 | 0.0 | 0.73 Comm | 0.38021 | 0.38021 | 0.38021 | 0.0 | 1.45 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.0024772 | 0.0024772 | 0.0024772 | 0.0 | 0.01 Other | | 1.29 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46096 ave 46096 max 46096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46096 Ave neighs/atom = 397.379 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947092 -333.63961 -333.63961 -1.9333533 -3.8972878 4.9780513 -6.8808233 -333.63961 0 947100 -333.63962 -333.63962 -2.428429 -4.6062822 -15.061579 12.382574 -333.63962 0 947200 -333.63963 -333.63963 -0.79818283 -0.21628302 -1.274495 -0.90377052 -333.63963 0 947300 -333.63963 -333.63963 -0.054914883 -0.41478194 0.57041681 -0.32037952 -333.63963 0 947400 -333.63963 -333.63963 0.50144353 0.5900936 0.22895029 0.68528671 -333.63963 0 947500 -333.63963 -333.63963 0.0047421734 0.11439864 0.065466947 -0.16563906 -333.63963 0 947550 -333.63963 -333.63963 0.032455897 0.10104593 -0.01344227 0.0097640362 -333.63963 0 Loop time of 12.9214 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 = -333.639614725 -333.639628918 -333.639628918 Force two-norm initial, final = 0.0184731 0.00012379 Force max component initial, final = 0.00823515 0.000120935 Final line search alpha, max atom move = 1 0.000120935 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.019 | 12.019 | 12.019 | 0.0 | 93.02 Neigh | 0.048469 | 0.048469 | 0.048469 | 0.0 | 0.38 Comm | 0.22168 | 0.22168 | 0.22168 | 0.0 | 1.72 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.01 Other | | 0.6304 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 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 : 947550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947550 -333.66103 -333.66103 -28.13109 64.38002 4.6166505 -153.38994 -333.66103 0 947600 -333.66118 -333.66118 3.3815592 2.0388415 7.9576386 0.14819756 -333.66118 0 947700 -333.66119 -333.66119 -2.0711323 -2.3666384 -3.2125996 -0.63415883 -333.66119 0 947800 -333.66119 -333.66119 -0.83248615 -1.318845 -0.70281168 -0.47580176 -333.66119 0 947900 -333.66119 -333.66119 0.13131946 -0.1358718 0.63346656 -0.10363638 -333.66119 0 948000 -333.66119 -333.66119 0.064712603 -0.12839448 0.41509148 -0.092559191 -333.66119 0 948083 -333.66119 -333.66119 -0.00013740046 -0.00050695162 0.00045296925 -0.00035821903 -333.66119 0 Loop time of 15.3512 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.661030452 -333.661187982 -333.661187982 Force two-norm initial, final = 0.205877 1.69138e-06 Force max component initial, final = 0.183581 6.06675e-07 Final line search alpha, max atom move = 1 6.06675e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.907 | 13.907 | 13.907 | 0.0 | 90.59 Neigh | 0.27416 | 0.27416 | 0.27416 | 0.0 | 1.79 Comm | 0.3208 | 0.3208 | 0.3208 | 0.0 | 2.09 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.01 Other | | 0.8478 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46140 ave 46140 max 46140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46140 Ave neighs/atom = 397.759 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 : 948083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948083 -333.70339 -333.70339 -55.728333 118.94521 15.373843 -301.50405 -333.70339 0 948100 -333.70385 -333.70385 -0.42805436 29.770544 -80.020429 48.965722 -333.70385 0 948200 -333.70396 -333.70396 0.44619556 0.58399314 0.26280458 0.49178897 -333.70396 0 948300 -333.70396 -333.70396 -0.27205309 -0.28867972 -0.10425543 -0.42322411 -333.70396 0 948400 -333.70396 -333.70396 0.0016316856 0.0021842371 -0.002717352 0.0054281717 -333.70396 0 948450 -333.70396 -333.70396 -5.2580219e-05 -9.61401e-05 0.00026415006 -0.00032575062 -333.70396 0 Loop time of 10.6317 on 1 procs for 367 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.70338551 -333.703957152 -333.703957152 Force two-norm initial, final = 0.400856 3.61069e-06 Force max component initial, final = 0.360826 9.9795e-07 Final line search alpha, max atom move = 1 9.9795e-07 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6858 | 9.6858 | 9.6858 | 0.0 | 91.10 Neigh | 0.17581 | 0.17581 | 0.17581 | 0.0 | 1.65 Comm | 0.23343 | 0.23343 | 0.23343 | 0.0 | 2.20 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.01 Other | | 0.5356 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7461 ave 7461 max 7461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46137 ave 46137 max 46137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46137 Ave neighs/atom = 397.733 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 : 948450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948450 -333.76593 -333.76593 -88.512132 164.45942 15.885191 -445.881 -333.76593 0 948500 -333.76708 -333.76708 15.52221 -4.160392 0.35949007 50.367531 -333.76708 0 948600 -333.76717 -333.76717 2.3698353 2.8961019 6.6995083 -2.4861044 -333.76717 0 948700 -333.76717 -333.76717 -0.21901492 0.58651099 -0.2413835 -1.0021722 -333.76717 0 948800 -333.76718 -333.76718 -0.26248548 -1.0642538 -0.1653979 0.4421952 -333.76718 0 948900 -333.76718 -333.76718 0.014605905 0.019006592 0.033961492 -0.0091503694 -333.76718 0 949000 -333.76718 -333.76718 0.011648325 0.00037700311 0.043586328 -0.0090183563 -333.76718 0 949100 -333.76718 -333.76718 -4.0215114e-05 0.00036647822 0.00036493214 -0.0008520557 -333.76718 0 949180 -333.76718 -333.76718 -0.00025028996 -0.00024102756 -0.00025870894 -0.00025113337 -333.76718 0 Loop time of 21.4831 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 = -333.765926341 -333.767175981 -333.767175981 Force two-norm initial, final = 0.587327 5.20803e-07 Force max component initial, final = 0.533554 3.09543e-07 Final line search alpha, max atom move = 1 3.09543e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.274 | 19.274 | 19.274 | 0.0 | 89.72 Neigh | 0.88612 | 0.88612 | 0.88612 | 0.0 | 4.12 Comm | 0.31447 | 0.31447 | 0.31447 | 0.0 | 1.46 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.001967 | 0.001967 | 0.001967 | 0.0 | 0.01 Other | | 1.006 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7469 ave 7469 max 7469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46126 ave 46126 max 46126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46126 Ave neighs/atom = 397.638 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 : 949180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949180 -333.84759 -333.84759 -107.26031 214.32854 26.320011 -562.42949 -333.84759 0 949200 -333.84931 -333.84931 -36.588065 -59.922517 -70.037427 20.19575 -333.84931 0 949300 -333.84965 -333.84965 -32.108121 -25.731033 -48.683637 -21.909694 -333.84965 0 949400 -333.84966 -333.84966 -0.70310974 -0.68446488 -0.84253143 -0.58233291 -333.84966 0 949500 -333.84966 -333.84966 -0.62608122 -0.3412223 -0.4400959 -1.0969255 -333.84966 0 949600 -333.84966 -333.84966 -0.0011186073 -0.050818228 0.033385298 0.014077108 -333.84966 0 949622 -333.84966 -333.84966 0.019328847 0.026762474 0.040847237 -0.0096231702 -333.84966 0 Loop time of 13.1404 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.847586276 -333.849658773 -333.849658773 Force two-norm initial, final = 0.744811 6.66115e-05 Force max component initial, final = 0.672911 4.88642e-05 Final line search alpha, max atom move = 1 4.88642e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.23 | 11.23 | 11.23 | 0.0 | 85.47 Neigh | 0.75949 | 0.75949 | 0.75949 | 0.0 | 5.78 Comm | 0.32133 | 0.32133 | 0.32133 | 0.0 | 2.45 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.021603 | 0.021603 | 0.021603 | 0.0 | 0.16 Other | | 0.8072 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46093 ave 46093 max 46093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46093 Ave neighs/atom = 397.353 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 : 949622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949622 -333.9469 -333.9469 -130.83836 254.90867 32.625645 -680.04938 -333.9469 0 949700 -333.94983 -333.94983 -2.1912304 37.277796 -15.733115 -28.118372 -333.94983 0 949800 -333.94994 -333.94994 -4.1242598 -4.4791385 1.7180579 -9.6116989 -333.94994 0 949900 -333.94995 -333.94995 2.209797 -0.2132634 1.4523613 5.3902931 -333.94995 0 950000 -333.94995 -333.94995 -0.077879649 0.11847981 0.22879422 -0.58091298 -333.94995 0 950100 -333.94995 -333.94995 -0.0025342548 -0.0021242389 -0.0028881413 -0.0025903843 -333.94995 0 950199 -333.94995 -333.94995 0.0017456002 0.0023789821 0.0013742591 0.0014835594 -333.94995 0 Loop time of 17.0399 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 = -333.946902964 -333.949947123 -333.949947123 Force two-norm initial, final = 0.898351 3.75207e-06 Force max component initial, final = 0.813475 2.84452e-06 Final line search alpha, max atom move = 1 2.84452e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.042 | 15.042 | 15.042 | 0.0 | 88.28 Neigh | 0.9484 | 0.9484 | 0.9484 | 0.0 | 5.57 Comm | 0.3502 | 0.3502 | 0.3502 | 0.0 | 2.06 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.078809 | 0.078809 | 0.078809 | 0.0 | 0.46 Other | | 0.6199 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46108 ave 46108 max 46108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46108 Ave neighs/atom = 397.483 Neighbor list builds = 87 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 : 950199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950199 -334.06125 -334.06125 -146.56693 286.532 50.23172 -776.46452 -334.06125 0 950200 -334.06158 -334.06158 96.090164 125.70103 57.86569 104.70378 -334.06158 0 950300 -334.06527 -334.06527 -1.8682212 -1.7813848 -1.5072883 -2.3159903 -334.06527 0 950400 -334.0653 -334.0653 0.62927236 -1.4793556 1.7523887 1.614784 -334.0653 0 950500 -334.0653 -334.0653 -0.98820333 -0.49583739 -1.6178488 -0.85092382 -334.0653 0 950600 -334.0653 -334.0653 -0.15604976 -1.0642212 0.76670127 -0.17062934 -334.0653 0 950700 -334.0653 -334.0653 -0.00068768542 -0.0013230337 0.006522953 -0.0072629755 -334.0653 0 950800 -334.0653 -334.0653 0.0011138054 0.0011030956 0.0015424024 0.00069591817 -334.0653 0 950878 -334.0653 -334.0653 -0.00038719106 -0.00091490865 0.0001145137 -0.00036117824 -334.0653 0 Loop time of 19.835 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.061253433 -334.06529885 -334.06529885 Force two-norm initial, final = 1.0244 1.19296e-06 Force max component initial, final = 0.928586 1.09361e-06 Final line search alpha, max atom move = 1 1.09361e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.979 | 17.979 | 17.979 | 0.0 | 90.64 Neigh | 0.76742 | 0.76742 | 0.76742 | 0.0 | 3.87 Comm | 0.35273 | 0.35273 | 0.35273 | 0.0 | 1.78 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0018718 | 0.0018718 | 0.0018718 | 0.0 | 0.01 Other | | 0.7333 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46120 ave 46120 max 46120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46120 Ave neighs/atom = 397.586 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 : 950878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950878 -334.18772 -334.18772 -158.49254 294.377 62.703205 -832.55784 -334.18772 0 950900 -334.19173 -334.19173 16.299377 9.9470722 -128.93157 167.88263 -334.19173 0 951000 -334.19253 -334.19253 1.8235279 11.774076 -8.8812903 2.5777983 -334.19253 0 951100 -334.19257 -334.19257 -1.6763273 1.0954726 -1.141912 -4.9825423 -334.19257 0 951200 -334.19257 -334.19257 -0.094034943 0.10027009 -0.41140936 0.029034441 -334.19257 0 951300 -334.19257 -334.19257 0.00098650472 0.025482141 -0.0015455813 -0.020977045 -334.19257 0 951400 -334.19257 -334.19257 -0.017259709 -0.0070891047 -0.021332791 -0.02335723 -334.19257 0 951500 -334.19257 -334.19257 -0.0050261867 -0.0055507052 -0.0063614716 -0.0031663834 -334.19257 0 951527 -334.19257 -334.19257 -4.9497026e-05 -0.00017992945 -0.0001846534 0.00021609177 -334.19257 0 Loop time of 19.088 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 = -334.187718022 -334.192567997 -334.192567997 Force two-norm initial, final = 1.09495 9.63186e-07 Force max component initial, final = 0.995396 2.58406e-07 Final line search alpha, max atom move = 1 2.58406e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.589 | 16.589 | 16.589 | 0.0 | 86.91 Neigh | 0.69625 | 0.69625 | 0.69625 | 0.0 | 3.65 Comm | 0.40518 | 0.40518 | 0.40518 | 0.0 | 2.12 Output | 0.020693 | 0.020693 | 0.020693 | 0.0 | 0.11 Modify | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.01 Other | | 1.376 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46156 ave 46156 max 46156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46156 Ave neighs/atom = 397.897 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 : 951527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951527 -334.32179 -334.32179 -171.3315 276.20126 89.165652 -879.36142 -334.32179 0 951600 -334.32704 -334.32704 27.80089 9.57528 46.70683 27.120559 -334.32704 0 951700 -334.32724 -334.32724 -1.3145262 -1.3375643 -5.2305503 2.624536 -334.32724 0 951800 -334.32725 -334.32725 -0.15509063 -1.4723336 0.038417825 0.96864383 -334.32725 0 951900 -334.32725 -334.32725 0.040145955 0.071464649 0.10707539 -0.05810217 -334.32725 0 952000 -334.32725 -334.32725 0.24450206 0.55713508 0.43666459 -0.26029349 -334.32725 0 952100 -334.32725 -334.32725 -0.01969201 0.040614951 -0.024379281 -0.075311701 -334.32725 0 952200 -334.32725 -334.32725 -0.0033508937 -0.0042941396 0.00012712688 -0.0058856682 -334.32725 0 952300 -334.32725 -334.32725 0.00015714238 8.9323024e-05 0.00021910221 0.0001630019 -334.32725 0 952400 -334.32725 -334.32725 2.0632694e-09 -1.6275184e-09 4.9398735e-09 2.8774531e-09 -334.32725 0 952500 -334.32725 -334.32725 1.3962051e-09 -6.4852301e-09 -8.021022e-09 1.8694867e-08 -334.32725 0 952559 -334.32725 -334.32725 -5.6653233e-11 -2.5138566e-10 5.2380649e-11 2.9045315e-11 -334.32725 0 Loop time of 30.6484 on 1 procs for 1032 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.321787169 -334.327252804 -334.327252804 Force two-norm initial, final = 1.14539 1.19321e-12 Force max component initial, final = 1.05105 3.53547e-13 Final line search alpha, max atom move = 1 3.53547e-13 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.265 | 27.265 | 27.265 | 0.0 | 88.96 Neigh | 1.2065 | 1.2065 | 1.2065 | 0.0 | 3.94 Comm | 0.62286 | 0.62286 | 0.62286 | 0.0 | 2.03 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.0028417 | 0.0028417 | 0.0028417 | 0.0 | 0.01 Other | | 1.551 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46201 ave 46201 max 46201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46201 Ave neighs/atom = 398.284 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 : 952559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952559 -334.45823 -334.45823 -162.31593 254.67229 121.96392 -863.58399 -334.45823 0 952600 -334.46317 -334.46317 -22.728399 -124.60354 65.797647 -9.3793075 -334.46317 0 952700 -334.46372 -334.46372 0.0050288476 -0.1141688 1.5914575 -1.4622021 -334.46372 0 952800 -334.46373 -334.46373 1.825186 2.8820034 3.7224327 -1.128878 -334.46373 0 952900 -334.46373 -334.46373 0.15396444 0.68316897 -0.4810228 0.25974716 -334.46373 0 953000 -334.46373 -334.46373 0.028985325 -0.029505546 0.1924586 -0.075997085 -334.46373 0 953100 -334.46373 -334.46373 0.0016254624 -0.0057370682 0.002703095 0.0079103603 -334.46373 0 953200 -334.46373 -334.46373 9.2166028e-05 0.00014244302 0.00014359653 -9.5414724e-06 -334.46373 0 953300 -334.46373 -334.46373 3.1182321e-05 3.3279962e-05 3.3729581e-05 2.653742e-05 -334.46373 0 953400 -334.46373 -334.46373 -6.4959052e-09 -7.186652e-09 -2.175122e-08 9.4501559e-09 -334.46373 0 953500 -334.46373 -334.46373 -2.0376188e-09 -3.2163972e-09 -4.3738019e-10 -2.4590789e-09 -334.46373 0 953527 -334.46373 -334.46373 -2.0794695e-11 -4.5723681e-10 9.3715919e-10 -5.4230647e-10 -334.46373 0 Loop time of 28.3506 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 = -334.458226807 -334.463734987 -334.463734987 Force two-norm initial, final = 1.12521 2.86801e-12 Force max component initial, final = 1.03188 1.11949e-12 Final line search alpha, max atom move = 1 1.11949e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.95 | 25.95 | 25.95 | 0.0 | 91.53 Neigh | 0.74369 | 0.74369 | 0.74369 | 0.0 | 2.62 Comm | 0.40437 | 0.40437 | 0.40437 | 0.0 | 1.43 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.039047 | 0.039047 | 0.039047 | 0.0 | 0.14 Other | | 1.213 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46249 ave 46249 max 46249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46249 Ave neighs/atom = 398.698 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 : 953527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953527 -334.58993 -334.58993 -158.44568 191.852 151.82865 -819.01769 -334.58993 0 953600 -334.59491 -334.59491 18.693526 51.064297 -3.0103488 8.0266291 -334.59491 0 953700 -334.595 -334.595 -1.7292526 -1.1804785 -0.32194967 -3.6853296 -334.595 0 953800 -334.595 -334.595 -1.319423 -0.77368253 -0.33611666 -2.8484698 -334.595 0 953900 -334.595 -334.595 0.012524992 -0.09592475 0.0018480422 0.13165168 -334.595 0 954000 -334.595 -334.595 0.019877576 0.028435675 0.020454654 0.010742398 -334.595 0 954100 -334.595 -334.595 -0.0022605839 -0.004201907 -0.00074508614 -0.0018347586 -334.595 0 954200 -334.595 -334.595 2.8299354e-05 7.8500418e-05 -1.6975252e-05 2.3372896e-05 -334.595 0 954300 -334.595 -334.595 2.8201256e-07 4.1674115e-07 1.7367625e-07 2.5562028e-07 -334.595 0 954307 -334.595 -334.595 4.0005374e-09 1.4844209e-06 -2.9135949e-07 -1.1810598e-06 -334.595 0 Loop time of 22.8342 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 = -334.589932821 -334.594997319 -334.594997319 Force two-norm initial, final = 1.05961 2.30001e-09 Force max component initial, final = 0.978351 1.77237e-09 Final line search alpha, max atom move = 1 1.77237e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.625 | 20.625 | 20.625 | 0.0 | 90.33 Neigh | 0.81527 | 0.81527 | 0.81527 | 0.0 | 3.57 Comm | 0.3219 | 0.3219 | 0.3219 | 0.0 | 1.41 Output | 0.020721 | 0.020721 | 0.020721 | 0.0 | 0.09 Modify | 0.0019472 | 0.0019472 | 0.0019472 | 0.0 | 0.01 Other | | 1.049 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46065 ave 46065 max 46065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46065 Ave neighs/atom = 397.112 Neighbor list builds = 96 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 : 954307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954307 -334.70934 -334.70934 -145.59601 121.96942 175.8473 -734.60476 -334.70934 0 954400 -334.71348 -334.71348 2.1458208 -1.7853075 -3.4151826 11.637952 -334.71348 0 954500 -334.7135 -334.7135 0.67693666 1.8286486 1.7181453 -1.5159839 -334.7135 0 954600 -334.71351 -334.71351 0.074061236 -1.8118873 0.74218776 1.2918833 -334.71351 0 954700 -334.71351 -334.71351 0.017469866 0.045728453 0.0091879409 -0.0025067945 -334.71351 0 954800 -334.71351 -334.71351 -0.0014038854 -0.025532887 0.040158495 -0.018837264 -334.71351 0 954900 -334.71351 -334.71351 0.0007058892 0.0014223222 -0.00038720858 0.001082554 -334.71351 0 954955 -334.71351 -334.71351 0.00018169926 0.00028440717 0.00011398398 0.00014670663 -334.71351 0 Loop time of 19.0204 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.709339975 -334.713506157 -334.713506157 Force two-norm initial, final = 0.948815 4.19289e-07 Force max component initial, final = 0.877295 3.3952e-07 Final line search alpha, max atom move = 1 3.3952e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.256 | 17.256 | 17.256 | 0.0 | 90.73 Neigh | 0.61379 | 0.61379 | 0.61379 | 0.0 | 3.23 Comm | 0.33868 | 0.33868 | 0.33868 | 0.0 | 1.78 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0016558 | 0.0016558 | 0.0016558 | 0.0 | 0.01 Other | | 0.8096 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46054 ave 46054 max 46054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46054 Ave neighs/atom = 397.017 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 : 954955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954955 -334.80926 -334.80926 -121.41764 29.366702 212.68655 -606.30617 -334.80926 0 955000 -334.81196 -334.81196 -0.80799314 11.941325 -23.959119 9.5938141 -334.81196 0 955100 -334.81217 -334.81217 -1.8088957 1.3586447 -6.4947853 -0.29054634 -334.81217 0 955200 -334.81218 -334.81218 -2.1641845 -3.3232568 -3.3301726 0.16087606 -334.81218 0 955300 -334.81218 -334.81218 1.2364539 0.16688514 2.6951474 0.84732913 -334.81218 0 955400 -334.81218 -334.81218 0.59578596 0.95308971 0.64997556 0.1842926 -334.81218 0 955500 -334.81218 -334.81218 0.13810479 0.10467478 0.21954965 0.090089947 -334.81218 0 955600 -334.81218 -334.81218 0.081197786 0.25609736 0.032071221 -0.044575226 -334.81218 0 955700 -334.81218 -334.81218 0.0099151825 -0.0094983288 -0.16829235 0.20753622 -334.81218 0 955771 -334.81218 -334.81218 0.0011919224 -0.0003637813 0.0031312998 0.00080824875 -334.81218 0 Loop time of 23.9109 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 = -334.809263793 -334.812176673 -334.812176673 Force two-norm initial, final = 0.796959 5.68634e-06 Force max component initial, final = 0.723914 3.73748e-06 Final line search alpha, max atom move = 1 3.73748e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.708 | 21.708 | 21.708 | 0.0 | 90.79 Neigh | 0.69501 | 0.69501 | 0.69501 | 0.0 | 2.91 Comm | 0.40276 | 0.40276 | 0.40276 | 0.0 | 1.68 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.0184 | 0.0184 | 0.0184 | 0.0 | 0.08 Other | | 1.086 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46096 ave 46096 max 46096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46096 Ave neighs/atom = 397.379 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 : 955771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955771 -334.88356 -334.88356 -85.337603 -69.969505 256.13435 -442.17765 -334.88356 0 955800 -334.88499 -334.88499 1.6121668 -1.135074 -8.241001 14.212576 -334.88499 0 955900 -334.88517 -334.88517 1.2837903 -3.053899 7.5871455 -0.68187548 -334.88517 0 956000 -334.88518 -334.88518 -1.6296588 -1.9937237 0.33067734 -3.2259301 -334.88518 0 956100 -334.88518 -334.88518 0.11363039 -0.69634006 0.95973092 0.077500321 -334.88518 0 956200 -334.88518 -334.88518 -0.021064799 -0.044356953 -0.014697207 -0.0041402377 -334.88518 0 956300 -334.88518 -334.88518 -8.034847e-05 0.00076887044 -0.001701005 0.00069108913 -334.88518 0 956400 -334.88518 -334.88518 9.1332402e-07 -1.5253828e-05 5.0435507e-06 1.2950249e-05 -334.88518 0 956500 -334.88518 -334.88518 -1.60817e-06 -1.8084211e-06 -1.6179709e-06 -1.3981181e-06 -334.88518 0 956556 -334.88518 -334.88518 2.8011566e-09 2.5340701e-08 -5.550871e-08 3.8571478e-08 -334.88518 0 Loop time of 22.8153 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 = -334.883556679 -334.885176514 -334.885176514 Force two-norm initial, final = 0.635706 9.74793e-11 Force max component initial, final = 0.527855 6.6242e-11 Final line search alpha, max atom move = 1 6.6242e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.838 | 20.838 | 20.838 | 0.0 | 91.33 Neigh | 0.71475 | 0.71475 | 0.71475 | 0.0 | 3.13 Comm | 0.32863 | 0.32863 | 0.32863 | 0.0 | 1.44 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.0020134 | 0.0020134 | 0.0020134 | 0.0 | 0.01 Other | | 0.9316 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 956556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956556 -334.92868 -334.92868 -57.54537 -177.78823 273.55925 -268.40713 -334.92868 0 956600 -334.92931 -334.92931 -6.6049799 -8.564265 -5.1449925 -6.1056822 -334.92931 0 956700 -334.92933 -334.92933 -0.53548843 -1.4284939 -0.9840687 0.8060973 -334.92933 0 956800 -334.92933 -334.92933 0.36444655 -0.84464723 1.0476742 0.89031265 -334.92933 0 956900 -334.92933 -334.92933 0.1115374 -0.15900384 0.87709481 -0.38347877 -334.92933 0 957000 -334.92933 -334.92933 0.00052655225 0.00079650217 -0.00074991144 0.001533066 -334.92933 0 957100 -334.92933 -334.92933 -2.0803468e-05 4.0552383e-05 -8.3151441e-05 -1.9811346e-05 -334.92933 0 957200 -334.92933 -334.92933 -1.3286176e-06 -2.7776598e-07 -5.4001946e-07 -3.1680673e-06 -334.92933 0 957300 -334.92933 -334.92933 3.8074089e-09 5.425402e-11 2.6922572e-08 -1.5554599e-08 -334.92933 0 957400 -334.92933 -334.92933 -1.1292782e-08 -2.9544998e-08 4.4623416e-09 -8.795691e-09 -334.92933 0 957427 -334.92933 -334.92933 3.5736435e-09 9.6802022e-09 4.0653749e-09 -3.0246467e-09 -334.92933 0 Loop time of 24.8469 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 = -334.928680756 -334.929334614 -334.929334614 Force two-norm initial, final = 0.513534 1.70576e-11 Force max component initial, final = 0.326525 1.15554e-11 Final line search alpha, max atom move = 1 1.15554e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.565 | 22.565 | 22.565 | 0.0 | 90.82 Neigh | 0.41072 | 0.41072 | 0.41072 | 0.0 | 1.65 Comm | 0.44511 | 0.44511 | 0.44511 | 0.0 | 1.79 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.00 Modify | 0.022577 | 0.022577 | 0.022577 | 0.0 | 0.09 Other | | 1.403 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46086 ave 46086 max 46086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46086 Ave neighs/atom = 397.293 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 : 957427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957427 -334.94457 -334.94457 -26.284416 -274.89406 290.94198 -94.901173 -334.94457 0 957500 -334.94476 -334.94476 -2.878957 -0.75460325 -10.457434 2.5751662 -334.94476 0 957600 -334.94476 -334.94476 -0.10481019 -0.38764336 -0.11882198 0.19203477 -334.94476 0 957700 -334.94476 -334.94476 -0.003528765 -0.01164821 -0.0030464458 0.0041083604 -334.94476 0 957800 -334.94476 -334.94476 0.0020942355 0.0013900959 0.00014697634 0.0047456342 -334.94476 0 957900 -334.94476 -334.94476 -2.2543063e-08 -3.1216378e-08 -2.9112513e-08 -7.300299e-09 -334.94476 0 957944 -334.94476 -334.94476 -5.2987634e-09 -1.1975688e-07 6.0440317e-08 4.3420269e-08 -334.94476 0 Loop time of 14.6775 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 = -334.944573379 -334.94475782 -334.94475782 Force two-norm initial, final = 0.492399 1.70441e-10 Force max component initial, final = 0.347246 1.42966e-10 Final line search alpha, max atom move = 1 1.42966e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.531 | 13.531 | 13.531 | 0.0 | 92.19 Neigh | 0.13614 | 0.13614 | 0.13614 | 0.0 | 0.93 Comm | 0.31188 | 0.31188 | 0.31188 | 0.0 | 2.12 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.01 Other | | 0.6966 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46086 ave 46086 max 46086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46086 Ave neighs/atom = 397.293 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 : 957944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957944 -334.93438 -334.93438 12.141101 -342.06196 313.26155 65.223715 -334.93438 0 958000 -334.93455 -334.93455 0.12182352 1.222135 -0.14193907 -0.71472531 -334.93455 0 958100 -334.93456 -334.93456 -0.36159485 -0.93009037 -0.23499477 0.080300591 -334.93456 0 958200 -334.93456 -334.93456 -0.038244402 -0.3105107 -0.093368699 0.28914619 -334.93456 0 958300 -334.93456 -334.93456 -0.022839253 -0.12051504 -0.33421347 0.38621075 -334.93456 0 958400 -334.93456 -334.93456 0.059779633 0.075988507 0.025274214 0.078076178 -334.93456 0 958464 -334.93456 -334.93456 0.0016829933 -0.0017090897 0.0047176374 0.0020404323 -334.93456 0 Loop time of 14.7654 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.934378616 -334.934555282 -334.934555282 Force two-norm initial, final = 0.559707 6.48083e-06 Force max component initial, final = 0.408244 5.62872e-06 Final line search alpha, max atom move = 1 5.62872e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.057 | 13.057 | 13.057 | 0.0 | 88.43 Neigh | 0.1389 | 0.1389 | 0.1389 | 0.0 | 0.94 Comm | 0.32563 | 0.32563 | 0.32563 | 0.0 | 2.21 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.021606 | 0.021606 | 0.021606 | 0.0 | 0.15 Other | | 1.222 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46044 ave 46044 max 46044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46044 Ave neighs/atom = 396.931 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 : 958464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958464 -334.90388 -334.90388 37.344 -388.6397 311.39068 189.28102 -334.90388 0 958500 -334.9043 -334.9043 7.2270419 20.701465 -14.91994 15.899601 -334.9043 0 958600 -334.90432 -334.90432 0.45098825 -1.1052459 2.9581223 -0.49991173 -334.90432 0 958700 -334.90432 -334.90432 -0.3872833 -0.73455725 -0.4364755 0.0091828456 -334.90432 0 958800 -334.90432 -334.90432 -0.031271471 -0.032723165 -0.13192136 0.070830108 -334.90432 0 958900 -334.90432 -334.90432 0.004155036 0.0020845743 -0.0040945288 0.014475063 -334.90432 0 959000 -334.90432 -334.90432 -0.0065315426 0.0066105949 -0.014552146 -0.011653077 -334.90432 0 959100 -334.90432 -334.90432 0.00038241934 0.00029948347 0.00054459704 0.00030317751 -334.90432 0 959200 -334.90432 -334.90432 8.2466733e-08 1.3992834e-05 1.4343761e-05 -2.8089195e-05 -334.90432 0 959300 -334.90432 -334.90432 1.5205761e-09 -1.2030743e-08 8.9394173e-10 1.5698529e-08 -334.90432 0 959348 -334.90432 -334.90432 -1.0215784e-08 6.2901632e-09 -4.6543505e-08 9.6059884e-09 -334.90432 0 Loop time of 25.2512 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 = -334.903880762 -334.90431683 -334.90431683 Force two-norm initial, final = 0.639559 5.75112e-11 Force max component initial, final = 0.463841 5.55352e-11 Final line search alpha, max atom move = 1 5.55352e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.198 | 23.198 | 23.198 | 0.0 | 91.87 Neigh | 0.35158 | 0.35158 | 0.35158 | 0.0 | 1.39 Comm | 0.42283 | 0.42283 | 0.42283 | 0.0 | 1.67 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.0022683 | 0.0022683 | 0.0022683 | 0.0 | 0.01 Other | | 1.276 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45836 ave 45836 max 45836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45836 Ave neighs/atom = 395.138 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 : 959348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959348 -334.86004 -334.86004 54.78375 -402.01421 294.00145 272.36401 -334.86004 0 959400 -334.86072 -334.86072 -9.037289 -15.785548 2.6627336 -13.989053 -334.86072 0 959500 -334.86075 -334.86075 2.1952878 4.8451815 0.19948243 1.5411995 -334.86075 0 959600 -334.86076 -334.86076 -3.5894352 -5.9365429 -3.7430146 -1.088748 -334.86076 0 959700 -334.86076 -334.86076 0.054439317 -0.17125829 0.18628094 0.1482953 -334.86076 0 959800 -334.86076 -334.86076 0.025608043 -0.077821287 0.085482522 0.069162894 -334.86076 0 959866 -334.86076 -334.86076 -0.00015870535 -0.0021311933 0.0008264538 0.00082862349 -334.86076 0 Loop time of 15.2121 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 = -334.860039334 -334.86075664 -334.86075664 Force two-norm initial, final = 0.684504 2.91427e-06 Force max component initial, final = 0.479828 2.54487e-06 Final line search alpha, max atom move = 1 2.54487e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.4 | 13.4 | 13.4 | 0.0 | 88.09 Neigh | 0.58884 | 0.58884 | 0.58884 | 0.0 | 3.87 Comm | 0.44687 | 0.44687 | 0.44687 | 0.0 | 2.94 Output | 0.020556 | 0.020556 | 0.020556 | 0.0 | 0.14 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.01 Other | | 0.7549 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45825 ave 45825 max 45825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45825 Ave neighs/atom = 395.043 Neighbor list builds = 65 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959866 -334.81015 -334.81015 70.096758 -370.09638 265.28838 315.09828 -334.81015 0 959900 -334.81096 -334.81096 -3.0946997 -3.7890711 -3.2593923 -2.2356357 -334.81096 0 960000 -334.81101 -334.81101 -1.1763605 -0.82485925 -2.2971037 -0.40711846 -334.81101 0 960100 -334.81101 -334.81101 -0.63041697 -0.45965509 -1.3558783 -0.075717506 -334.81101 0 960200 -334.81101 -334.81101 0.45543511 0.077052445 0.64085246 0.64840042 -334.81101 0 960300 -334.81101 -334.81101 -0.075480319 -0.13115305 -0.24033351 0.1450456 -334.81101 0 960400 -334.81101 -334.81101 -0.01490325 -0.025706891 0.015626046 -0.034628904 -334.81101 0 960500 -334.81101 -334.81101 -0.0046809831 -0.0066840396 -0.0025866421 -0.0047722676 -334.81101 0 960600 -334.81101 -334.81101 0.00017289713 -0.0020968169 -0.0026311115 0.0052466199 -334.81101 0 960682 -334.81101 -334.81101 -8.6691592e-10 -1.0628508e-07 5.3135118e-09 9.8370823e-08 -334.81101 0 Loop time of 23.5138 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 = -334.810149799 -334.811011624 -334.811011624 Force two-norm initial, final = 0.670279 5.57686e-10 Force max component initial, final = 0.441765 1.26923e-10 Final line search alpha, max atom move = 1 1.26923e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.289 | 21.289 | 21.289 | 0.0 | 90.54 Neigh | 0.47743 | 0.47743 | 0.47743 | 0.0 | 2.03 Comm | 0.38677 | 0.38677 | 0.38677 | 0.0 | 1.64 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.022398 | 0.022398 | 0.022398 | 0.0 | 0.10 Other | | 1.338 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45598 ave 45598 max 45598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45598 Ave neighs/atom = 393.086 Neighbor list builds = 61 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960682 -334.76078 -334.76078 66.603582 -335.35553 222.91928 312.247 -334.76078 0 960700 -334.76147 -334.76147 -9.0294111 -3.9774577 -12.841235 -10.26954 -334.76147 0 960800 -334.76159 -334.76159 -0.099882645 -0.10603682 -0.047263747 -0.14634737 -334.76159 0 960900 -334.76159 -334.76159 -0.23747814 -0.11002348 -0.31542628 -0.28698467 -334.76159 0 961000 -334.76159 -334.76159 -0.0068821083 0.00100253 -0.0084338706 -0.013214984 -334.76159 0 961100 -334.76159 -334.76159 -0.00024151289 -0.0016482953 -0.0013553318 0.0022790884 -334.76159 0 961200 -334.76159 -334.76159 -3.1200762e-09 5.2315894e-10 -8.3147196e-09 -1.5686681e-09 -334.76159 0 961254 -334.76159 -334.76159 -8.835697e-09 4.5481054e-09 -2.3839353e-08 -7.2158436e-09 -334.76159 0 Loop time of 16.5762 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 = -334.76078091 -334.761593432 -334.761593432 Force two-norm initial, final = 0.618199 3.60724e-11 Force max component initial, final = 0.400335 2.84555e-11 Final line search alpha, max atom move = 1 2.84555e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.216 | 15.216 | 15.216 | 0.0 | 91.79 Neigh | 0.33542 | 0.33542 | 0.33542 | 0.0 | 2.02 Comm | 0.33711 | 0.33711 | 0.33711 | 0.0 | 2.03 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.01 Other | | 0.6862 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45595 ave 45595 max 45595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45595 Ave neighs/atom = 393.06 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 : 961254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961254 -334.71717 -334.71717 39.095037 -309.42766 174.09273 252.62005 -334.71717 0 961300 -334.71774 -334.71774 3.2622282 4.8853027 -0.54332894 5.4447108 -334.71774 0 961400 -334.71777 -334.71777 -0.7332862 -1.2556302 0.28680376 -1.2310322 -334.71777 0 961500 -334.71777 -334.71777 -0.22612814 -0.64154921 -0.32348744 0.28665224 -334.71777 0 961600 -334.71777 -334.71777 0.62828732 0.6271701 1.2586696 -0.0009777123 -334.71777 0 961700 -334.71777 -334.71777 -0.073178019 0.057738669 -0.25346617 -0.023806558 -334.71777 0 961800 -334.71777 -334.71777 0.0012588763 0.026899167 0.017073983 -0.040196522 -334.71777 0 961826 -334.71777 -334.71777 -0.0012696764 -0.0030337839 0.00062438328 -0.0013996284 -334.71777 0 Loop time of 16.6764 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.717172969 -334.717768364 -334.717768364 Force two-norm initial, final = 0.52905 4.22692e-06 Force max component initial, final = 0.369417 3.62311e-06 Final line search alpha, max atom move = 1 3.62311e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.106 | 15.106 | 15.106 | 0.0 | 90.59 Neigh | 0.54727 | 0.54727 | 0.54727 | 0.0 | 3.28 Comm | 0.24937 | 0.24937 | 0.24937 | 0.0 | 1.50 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0014756 | 0.0014756 | 0.0014756 | 0.0 | 0.01 Other | | 0.7716 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45610 ave 45610 max 45610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45610 Ave neighs/atom = 393.19 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961826 -334.68326 -334.68326 40.681931 -223.36726 131.33402 214.07903 -334.68326 0 961900 -334.68362 -334.68362 -0.35320681 -3.3780638 3.5687515 -1.2503081 -334.68362 0 962000 -334.68363 -334.68363 -0.011618359 0.29446297 -0.40137399 0.072055945 -334.68363 0 962100 -334.68363 -334.68363 -0.0021378675 -0.020385582 0.0082333902 0.0057385888 -334.68363 0 962200 -334.68363 -334.68363 0.016439125 0.020865599 0.026809303 0.0016424747 -334.68363 0 962251 -334.68363 -334.68363 2.0727596e-07 -2.6391497e-05 2.6185745e-05 8.2757968e-07 -334.68363 0 Loop time of 12.2564 on 1 procs for 425 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.683257062 -334.68362919 -334.68362919 Force two-norm initial, final = 0.408338 6.44867e-08 Force max component initial, final = 0.266687 3.15176e-08 Final line search alpha, max atom move = 1 3.15176e-08 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.123 | 11.123 | 11.123 | 0.0 | 90.75 Neigh | 0.21939 | 0.21939 | 0.21939 | 0.0 | 1.79 Comm | 0.32273 | 0.32273 | 0.32273 | 0.0 | 2.63 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.01 Other | | 0.5901 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45616 ave 45616 max 45616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45616 Ave neighs/atom = 393.241 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 : 962251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962251 -334.66186 -334.66186 16.218187 -154.96296 78.960825 124.65669 -334.66186 0 962300 -334.66199 -334.66199 -5.8492489 -7.3458311 -4.9072205 -5.2946951 -334.66199 0 962400 -334.662 -334.662 0.67254569 0.90905629 0.43673765 0.67184312 -334.662 0 962500 -334.662 -334.662 0.45788096 0.5159871 0.08339628 0.77425952 -334.662 0 962600 -334.662 -334.662 0.17564439 0.012441232 0.25933474 0.25515721 -334.662 0 962700 -334.662 -334.662 -0.0037927093 -0.20939234 0.26218369 -0.064169481 -334.662 0 962800 -334.662 -334.662 0.048194894 -0.1839755 0.054328733 0.27423145 -334.662 0 962828 -334.662 -334.662 -0.043709739 -0.06582333 -0.023489835 -0.041816053 -334.662 0 Loop time of 16.522 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 = -334.661856378 -334.661999378 -334.661999378 Force two-norm initial, final = 0.259836 0.000106749 Force max component initial, final = 0.185028 7.86056e-05 Final line search alpha, max atom move = 1 7.86056e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.151 | 15.151 | 15.151 | 0.0 | 91.70 Neigh | 0.25017 | 0.25017 | 0.25017 | 0.0 | 1.51 Comm | 0.20433 | 0.20433 | 0.20433 | 0.0 | 1.24 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0015175 | 0.0015175 | 0.0015175 | 0.0 | 0.01 Other | | 0.9151 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45628 ave 45628 max 45628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45628 Ave neighs/atom = 393.345 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 : 962828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962828 -334.65459 -334.65459 -1.9957829 -54.076852 29.304836 18.784667 -334.65459 0 962900 -334.65461 -334.65461 -0.024272078 -0.36942807 0.27979555 0.016816291 -334.65461 0 963000 -334.65461 -334.65461 0.32363764 0.34833943 0.40798209 0.21459139 -334.65461 0 963100 -334.65461 -334.65461 0.028395953 0.40880183 -0.27686463 -0.046749343 -334.65461 0 963200 -334.65461 -334.65461 -0.10429001 -0.12882363 -0.068206719 -0.11583968 -334.65461 0 963244 -334.65461 -334.65461 -0.0030735736 -0.0030398124 -0.0037681928 -0.0024127156 -334.65461 0 Loop time of 11.8064 on 1 procs for 416 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.654589676 -334.654605636 -334.654605636 Force two-norm initial, final = 0.0787473 9.0141e-06 Force max component initial, final = 0.0645703 4.49926e-06 Final line search alpha, max atom move = 1 4.49926e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.674 | 10.674 | 10.674 | 0.0 | 90.41 Neigh | 0.048443 | 0.048443 | 0.048443 | 0.0 | 0.41 Comm | 0.29118 | 0.29118 | 0.29118 | 0.0 | 2.47 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.021395 | 0.021395 | 0.021395 | 0.0 | 0.18 Other | | 0.7708 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45644 ave 45644 max 45644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45644 Ave neighs/atom = 393.483 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 : 963244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963244 -334.66201 -334.66201 -15.680191 32.243648 -36.317853 -42.966368 -334.66201 0 963300 -334.66203 -334.66203 0.19302974 2.3907984 -2.5941698 0.78246053 -334.66203 0 963400 -334.66203 -334.66203 -1.00794 -2.1079436 -0.24141962 -0.67445687 -334.66203 0 963500 -334.66203 -334.66203 -0.19249149 0.0076974008 -0.30963194 -0.27553992 -334.66203 0 963600 -334.66203 -334.66203 -0.012765916 0.19569575 -0.20164961 -0.032343889 -334.66203 0 963678 -334.66203 -334.66203 -0.0013011985 -0.008811087 -0.0011199198 0.0060274114 -334.66203 0 Loop time of 12.3634 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 = -334.662011974 -334.662033475 -334.662033475 Force two-norm initial, final = 0.0797604 1.57646e-05 Force max component initial, final = 0.0513038 1.05203e-05 Final line search alpha, max atom move = 1 1.05203e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.258 | 11.258 | 11.258 | 0.0 | 91.06 Neigh | 0.09221 | 0.09221 | 0.09221 | 0.0 | 0.75 Comm | 0.28517 | 0.28517 | 0.28517 | 0.0 | 2.31 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.01 Other | | 0.7266 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45680 ave 45680 max 45680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45680 Ave neighs/atom = 393.793 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 : 963678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963678 -334.68354 -334.68354 -26.719237 132.82716 -79.031998 -133.95287 -334.68354 0 963700 -334.68367 -334.68367 7.8390029 5.5964708 -1.8709375 19.791475 -334.68367 0 963800 -334.68369 -334.68369 0.59722663 0.6798043 0.011258892 1.1006167 -334.68369 0 963900 -334.68369 -334.68369 0.13280566 0.20064178 0.16051259 0.037262623 -334.68369 0 964000 -334.68369 -334.68369 0.019238314 0.0069536482 0.012580803 0.038180491 -334.68369 0 964080 -334.68369 -334.68369 -1.7396132e-06 -4.7483614e-05 -3.5909542e-05 7.8174316e-05 -334.68369 0 Loop time of 11.6433 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.683537381 -334.683687232 -334.683687232 Force two-norm initial, final = 0.248921 2.70918e-07 Force max component initial, final = 0.159942 9.33456e-08 Final line search alpha, max atom move = 1 9.33456e-08 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.045 | 10.045 | 10.045 | 0.0 | 86.27 Neigh | 0.21527 | 0.21527 | 0.21527 | 0.0 | 1.85 Comm | 0.30862 | 0.30862 | 0.30862 | 0.0 | 2.65 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.021428 | 0.021428 | 0.021428 | 0.0 | 0.18 Other | | 1.053 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45692 ave 45692 max 45692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45692 Ave neighs/atom = 393.897 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 : 964080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964080 -334.71736 -334.71736 -43.583212 213.79775 -135.59789 -208.9495 -334.71736 0 964100 -334.71768 -334.71768 -7.2860096 -5.0299857 -17.741649 0.91360591 -334.71768 0 964200 -334.71773 -334.71773 -3.0230271 -2.762708 -4.3316411 -1.9747321 -334.71773 0 964300 -334.71773 -334.71773 1.2018673 1.3965698 0.29351393 1.9155182 -334.71773 0 964400 -334.71773 -334.71773 0.5582618 0.51838178 0.63263464 0.52376899 -334.71773 0 964500 -334.71773 -334.71773 -0.027766776 0.019058511 -0.092993721 -0.009365118 -334.71773 0 964600 -334.71773 -334.71773 -0.015621919 -0.0029357786 -0.026915864 -0.017014115 -334.71773 0 964700 -334.71773 -334.71773 -0.00032602378 -0.00041096091 -0.00026458037 -0.00030253007 -334.71773 0 964800 -334.71773 -334.71773 2.6960634e-08 -1.0476105e-06 5.5923827e-07 5.6925416e-07 -334.71773 0 964900 -334.71773 -334.71773 -2.6140172e-08 -2.7365848e-08 -2.0693177e-08 -3.0361491e-08 -334.71773 0 964980 -334.71773 -334.71773 -2.2037248e-09 -3.0792919e-09 -9.2471162e-10 -2.6071708e-09 -334.71773 0 Loop time of 25.9853 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 = -334.717355917 -334.717733504 -334.717733504 Force two-norm initial, final = 0.39907 5.79732e-12 Force max component initial, final = 0.255268 3.67566e-12 Final line search alpha, max atom move = 1 3.67566e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.271 | 23.271 | 23.271 | 0.0 | 89.55 Neigh | 0.7646 | 0.7646 | 0.7646 | 0.0 | 2.94 Comm | 0.53233 | 0.53233 | 0.53233 | 0.0 | 2.05 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.0022688 | 0.0022688 | 0.0022688 | 0.0 | 0.01 Other | | 1.415 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45732 ave 45732 max 45732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45732 Ave neighs/atom = 394.241 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 : 964980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964980 -334.76076 -334.76076 -32.839628 306.92748 -172.61787 -232.82849 -334.76076 0 965000 -334.76124 -334.76124 18.55849 11.727659 25.602117 18.345695 -334.76124 0 965100 -334.76133 -334.76133 -5.5672496 -14.617216 2.5311217 -4.6156543 -334.76133 0 965200 -334.76133 -334.76133 -1.5596909 -0.90502568 -0.74766388 -3.0263832 -334.76133 0 965300 -334.76133 -334.76133 0.38245748 0.28255972 0.17279445 0.69201826 -334.76133 0 965400 -334.76133 -334.76133 -0.0095373526 0.023310048 -0.037973189 -0.013948916 -334.76133 0 965500 -334.76133 -334.76133 -0.00018816076 -5.0701133e-05 3.5445061e-05 -0.0005492262 -334.76133 0 965600 -334.76133 -334.76133 -5.5161099e-06 -5.1191555e-07 -1.2571157e-05 -3.4652567e-06 -334.76133 0 965682 -334.76133 -334.76133 -1.5285221e-07 -1.262645e-07 -1.6993317e-07 -1.6235898e-07 -334.76133 0 Loop time of 20.7455 on 1 procs for 702 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 = -334.760755934 -334.761332753 -334.761332753 Force two-norm initial, final = 0.512688 3.60958e-10 Force max component initial, final = 0.366438 2.02903e-10 Final line search alpha, max atom move = 1 2.02903e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.644 | 18.644 | 18.644 | 0.0 | 89.87 Neigh | 0.77898 | 0.77898 | 0.77898 | 0.0 | 3.75 Comm | 0.4204 | 0.4204 | 0.4204 | 0.0 | 2.03 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0018098 | 0.0018098 | 0.0018098 | 0.0 | 0.01 Other | | 0.9004 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45719 ave 45719 max 45719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45719 Ave neighs/atom = 394.129 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 : 965682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965682 -334.80962 -334.80962 -58.125547 339.42806 -220.57587 -293.22883 -334.80962 0 965700 -334.81031 -334.81031 -35.569696 45.741252 -45.48666 -106.96368 -334.81031 0 965800 -334.81039 -334.81039 -3.3606861 -8.7068713 -6.4968325 5.1216456 -334.81039 0 965900 -334.8104 -334.8104 4.194508 0.76312591 6.2407571 5.5796411 -334.8104 0 966000 -334.8104 -334.8104 0.33106439 1.0264784 0.27243791 -0.30572316 -334.8104 0 966100 -334.8104 -334.8104 -0.010652157 -0.013328519 -0.0051585834 -0.013469368 -334.8104 0 966200 -334.8104 -334.8104 -9.2501883e-05 3.2116846e-05 -0.00021849502 -9.112747e-05 -334.8104 0 966300 -334.8104 -334.8104 -8.3152808e-07 -7.1313e-06 -1.4473888e-06 6.0841046e-06 -334.8104 0 966304 -334.8104 -334.8104 -4.7850094e-06 -1.3277048e-05 -1.031207e-05 9.2340905e-06 -334.8104 0 Loop time of 18.4731 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 = -334.809619973 -334.810400186 -334.810400186 Force two-norm initial, final = 0.606176 2.2937e-08 Force max component initial, final = 0.405217 1.58442e-08 Final line search alpha, max atom move = 1 1.58442e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.477 | 16.477 | 16.477 | 0.0 | 89.19 Neigh | 0.85163 | 0.85163 | 0.85163 | 0.0 | 4.61 Comm | 0.31781 | 0.31781 | 0.31781 | 0.0 | 1.72 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.0016179 | 0.0016179 | 0.0016179 | 0.0 | 0.01 Other | | 0.8246 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45763 ave 45763 max 45763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45763 Ave neighs/atom = 394.509 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966304 -334.85872 -334.85872 -57.814924 376.36855 -257.59725 -292.21607 -334.85872 0 966400 -334.85952 -334.85952 -0.63238698 -6.4288237 8.3178304 -3.7861676 -334.85952 0 966500 -334.85954 -334.85954 -0.22766281 -1.1862892 0.69501032 -0.19170957 -334.85954 0 966600 -334.85954 -334.85954 -0.15517474 0.23035617 -0.41044141 -0.28543898 -334.85954 0 966700 -334.85954 -334.85954 0.29092357 0.53763745 -0.015640432 0.3507737 -334.85954 0 966800 -334.85954 -334.85954 0.0019560085 0.0018875563 -0.00090590104 0.0048863704 -334.85954 0 966900 -334.85954 -334.85954 -4.5918494e-05 -0.00044864719 -0.00023107856 0.00054197027 -334.85954 0 966924 -334.85954 -334.85954 0.0001396251 3.4076391e-05 0.00024356426 0.00014123463 -334.85954 0 Loop time of 18.2179 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 = -334.858717571 -334.859536435 -334.859536435 Force two-norm initial, final = 0.655349 6.39479e-07 Force max component initial, final = 0.449279 2.90795e-07 Final line search alpha, max atom move = 1 2.90795e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.975 | 15.975 | 15.975 | 0.0 | 87.69 Neigh | 0.75004 | 0.75004 | 0.75004 | 0.0 | 4.12 Comm | 0.4907 | 0.4907 | 0.4907 | 0.0 | 2.69 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.017855 | 0.017855 | 0.017855 | 0.0 | 0.10 Other | | 0.9837 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45987 ave 45987 max 45987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45987 Ave neighs/atom = 396.44 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966924 -334.9018 -334.9018 -48.493158 398.5523 -285.41124 -258.62054 -334.9018 0 967000 -334.90246 -334.90246 4.3980813 9.160124 11.116987 -7.082867 -334.90246 0 967100 -334.90248 -334.90248 0.30523544 2.5367816 1.8122831 -3.4333584 -334.90248 0 967200 -334.90248 -334.90248 1.0033364 0.46876279 0.37306623 2.1681802 -334.90248 0 967300 -334.90248 -334.90248 -0.34903077 -0.47194742 -0.16355461 -0.41159027 -334.90248 0 967400 -334.90248 -334.90248 0.032702316 0.022574803 -0.043211057 0.1187432 -334.90248 0 967500 -334.90248 -334.90248 -0.00033882881 -0.0015160557 -0.00068706187 0.0011866311 -334.90248 0 967596 -334.90248 -334.90248 7.5409953e-08 5.7251833e-07 1.4100999e-06 -1.7563884e-06 -334.90248 0 Loop time of 20.2893 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 = -334.901796839 -334.902481066 -334.902481066 Force two-norm initial, final = 0.668109 9.81551e-09 Force max component initial, final = 0.475719 2.20967e-09 Final line search alpha, max atom move = 1 2.20967e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.033 | 18.033 | 18.033 | 0.0 | 88.88 Neigh | 1.2325 | 1.2325 | 1.2325 | 0.0 | 6.07 Comm | 0.2818 | 0.2818 | 0.2818 | 0.0 | 1.39 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.022157 | 0.022157 | 0.022157 | 0.0 | 0.11 Other | | 0.7197 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46007 ave 46007 max 46007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46007 Ave neighs/atom = 396.612 Neighbor list builds = 140 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967596 -334.93165 -334.93165 -40.710463 378.08391 -312.14568 -188.06962 -334.93165 0 967600 -334.93191 -334.93191 80.503699 -36.269011 26.706909 251.0732 -334.93191 0 967700 -334.93207 -334.93207 0.69383385 0.19968862 0.59823871 1.2835742 -334.93207 0 967800 -334.93207 -334.93207 -0.29605034 0.29440083 -0.19833236 -0.98421948 -334.93207 0 967900 -334.93207 -334.93207 -0.12046792 -0.069230651 -0.18634817 -0.10582494 -334.93207 0 968000 -334.93207 -334.93207 -0.0003936858 -0.0055371006 -0.0027208777 0.0070769209 -334.93207 0 968067 -334.93207 -334.93207 0.0005807473 0.00065943163 0.00065542349 0.00042738678 -334.93207 0 Loop time of 13.8933 on 1 procs for 471 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.931651123 -334.932074286 -334.932074286 Force two-norm initial, final = 0.630193 1.42341e-06 Force max component initial, final = 0.451257 7.86711e-07 Final line search alpha, max atom move = 1 7.86711e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.489 | 12.489 | 12.489 | 0.0 | 89.89 Neigh | 0.59351 | 0.59351 | 0.59351 | 0.0 | 4.27 Comm | 0.14314 | 0.14314 | 0.14314 | 0.0 | 1.03 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.01 Other | | 0.6659 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46227 ave 46227 max 46227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46227 Ave neighs/atom = 398.509 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 : 968067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968067 -334.94117 -334.94117 -14.047083 334.24222 -316.45322 -59.930249 -334.94117 0 968100 -334.94133 -334.94133 4.1765697 5.6496956 2.1983006 4.681713 -334.94133 0 968200 -334.94134 -334.94134 2.3184687 2.3829537 2.0082445 2.564208 -334.94134 0 968300 -334.94134 -334.94134 -0.013801956 -0.036810616 -0.17476857 0.17017332 -334.94134 0 968400 -334.94134 -334.94134 -0.30938781 -0.40428698 -0.046626466 -0.47724998 -334.94134 0 968500 -334.94134 -334.94134 0.0060839073 0.027967205 0.0052554198 -0.014970903 -334.94134 0 968600 -334.94134 -334.94134 0.0080415275 -0.0036814419 0.021389586 0.0064164381 -334.94134 0 968700 -334.94134 -334.94134 0.0018535959 0.0018347914 0.0020544281 0.0016715681 -334.94134 0 968800 -334.94134 -334.94134 8.1389381e-08 2.7090802e-06 2.0493976e-05 -2.2958889e-05 -334.94134 0 968900 -334.94134 -334.94134 1.3038102e-08 4.3104773e-08 -3.2340691e-08 2.8350224e-08 -334.94134 0 968913 -334.94134 -334.94134 -9.7514655e-09 2.238958e-08 -4.6298653e-09 -4.7014111e-08 -334.94134 0 Loop time of 24.0147 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.941167371 -334.941336978 -334.941336978 Force two-norm initial, final = 0.554554 7.86195e-11 Force max component initial, final = 0.398908 5.61112e-11 Final line search alpha, max atom move = 1 5.61112e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.816 | 21.816 | 21.816 | 0.0 | 90.84 Neigh | 0.17509 | 0.17509 | 0.17509 | 0.0 | 0.73 Comm | 0.55046 | 0.55046 | 0.55046 | 0.0 | 2.29 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0021653 | 0.0021653 | 0.0021653 | 0.0 | 0.01 Other | | 1.471 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46255 ave 46255 max 46255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46255 Ave neighs/atom = 398.75 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 : 968913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968913 -334.92477 -334.92477 22.259879 280.8985 -308.76377 94.644905 -334.92477 0 969000 -334.92497 -334.92497 2.721111 2.7047079 4.0448399 1.4137853 -334.92497 0 969100 -334.92498 -334.92498 0.60436141 -0.41637635 1.2093869 1.0200737 -334.92498 0 969200 -334.92498 -334.92498 1.1977985 0.087139332 2.0436516 1.4626046 -334.92498 0 969300 -334.92498 -334.92498 0.2105995 0.15650831 0.25015755 0.22513265 -334.92498 0 969400 -334.92498 -334.92498 0.056938547 0.13087551 0.061707306 -0.021767177 -334.92498 0 969461 -334.92498 -334.92498 -0.00039033942 -0.00084916973 -0.0003156198 -6.2287313e-06 -334.92498 0 Loop time of 15.834 on 1 procs for 548 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.924774391 -334.924979362 -334.924979362 Force two-norm initial, final = 0.512405 2.17021e-06 Force max component initial, final = 0.368493 1.01319e-06 Final line search alpha, max atom move = 1 1.01319e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.496 | 14.496 | 14.496 | 0.0 | 91.55 Neigh | 0.36783 | 0.36783 | 0.36783 | 0.0 | 2.32 Comm | 0.2196 | 0.2196 | 0.2196 | 0.0 | 1.39 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 0.01 Other | | 0.7485 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46239 ave 46239 max 46239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46239 Ave neighs/atom = 398.612 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 : 969461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969461 -334.8793 -334.8793 53.982716 178.05042 -288.45978 272.35751 -334.8793 0 969500 -334.87995 -334.87995 -2.5423178 13.434183 -7.6303904 -13.430746 -334.87995 0 969600 -334.87999 -334.87999 3.0659723 -0.80460569 3.7483685 6.2541541 -334.87999 0 969700 -334.87999 -334.87999 -0.07161131 -2.6384079 1.8965865 0.52698751 -334.87999 0 969776 -334.87999 -334.87999 0.018878111 0.022075829 -0.0016012646 0.036159769 -334.87999 0 Loop time of 9.60106 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 = -334.879296465 -334.879989664 -334.879989664 Force two-norm initial, final = 0.528964 6.03347e-05 Force max component initial, final = 0.344274 4.31521e-05 Final line search alpha, max atom move = 1 4.31521e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5257 | 8.5257 | 8.5257 | 0.0 | 88.80 Neigh | 0.5281 | 0.5281 | 0.5281 | 0.0 | 5.50 Comm | 0.19223 | 0.19223 | 0.19223 | 0.0 | 2.00 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.01 Other | | 0.354 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46240 ave 46240 max 46240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46240 Ave neighs/atom = 398.621 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 : 969776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969776 -334.80457 -334.80457 86.960385 70.430986 -267.37473 457.8249 -334.80457 0 969800 -334.80611 -334.80611 -10.119896 -15.164876 -54.625401 39.430589 -334.80611 0 969900 -334.80627 -334.80627 -0.62404541 1.6977336 -0.855284 -2.7145858 -334.80627 0 970000 -334.80628 -334.80628 -1.3104735 -0.40179148 -2.9005438 -0.62908532 -334.80628 0 970100 -334.80628 -334.80628 -0.053562163 -0.13856019 0.069605722 -0.091732021 -334.80628 0 970200 -334.80628 -334.80628 -0.15189983 -0.27243577 -0.34955263 0.16628893 -334.80628 0 970300 -334.80628 -334.80628 -0.076786634 -0.24573291 0.068422483 -0.053049475 -334.80628 0 970400 -334.80628 -334.80628 -0.0076506893 0.012954081 -0.022251508 -0.013654641 -334.80628 0 970500 -334.80628 -334.80628 -0.00022260072 0.0064484942 0.001272242 -0.0083885384 -334.80628 0 970585 -334.80628 -334.80628 -0.00010295765 0.00010630957 -0.00047574739 6.0564885e-05 -334.80628 0 Loop time of 23.5542 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 = -334.8045733 -334.806276369 -334.806276369 Force two-norm initial, final = 0.660053 5.89374e-07 Force max component initial, final = 0.546453 5.68034e-07 Final line search alpha, max atom move = 1 5.68034e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.75 | 21.75 | 21.75 | 0.0 | 92.34 Neigh | 0.54794 | 0.54794 | 0.54794 | 0.0 | 2.33 Comm | 0.34683 | 0.34683 | 0.34683 | 0.0 | 1.47 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.0024025 | 0.0024025 | 0.0024025 | 0.0 | 0.01 Other | | 0.9071 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46206 ave 46206 max 46206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46206 Ave neighs/atom = 398.328 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 : 970585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970585 -334.70403 -334.70403 123.77775 -35.425982 -231.30005 638.05928 -334.70403 0 970600 -334.70655 -334.70655 -21.849081 -3.8252892 -13.953859 -47.768095 -334.70655 0 970700 -334.70705 -334.70705 1.8076545 31.661812 -23.810419 -2.4284299 -334.70705 0 970800 -334.7071 -334.7071 2.4748303 4.3745364 1.902961 1.1469936 -334.7071 0 970900 -334.7071 -334.7071 0.88323332 2.0616655 0.26249484 0.32553965 -334.7071 0 971000 -334.7071 -334.7071 -0.021006429 0.022368284 -0.047298792 -0.03808878 -334.7071 0 971068 -334.7071 -334.7071 -0.0004279857 0.0008179377 0.00020159984 -0.0023034946 -334.7071 0 Loop time of 14.7705 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 = -334.704028976 -334.707099561 -334.707099561 Force two-norm initial, final = 0.842656 5.40714e-06 Force max component initial, final = 0.761669 2.74915e-06 Final line search alpha, max atom move = 1 2.74915e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.019 | 13.019 | 13.019 | 0.0 | 88.14 Neigh | 0.87909 | 0.87909 | 0.87909 | 0.0 | 5.95 Comm | 0.3461 | 0.3461 | 0.3461 | 0.0 | 2.34 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.021739 | 0.021739 | 0.021739 | 0.0 | 0.15 Other | | 0.5044 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46186 ave 46186 max 46186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46186 Ave neighs/atom = 398.155 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971068 -334.58389 -334.58389 150.52883 -133.84174 -194.15565 779.58388 -334.58389 0 971100 -334.58798 -334.58798 4.1723273 9.1572899 -32.905545 36.265236 -334.58798 0 971200 -334.58828 -334.58828 -2.3020184 -1.1605564 -2.4377912 -3.3077075 -334.58828 0 971300 -334.58829 -334.58829 0.13231 -0.94086722 -0.22077209 1.5585693 -334.58829 0 971400 -334.58829 -334.58829 0.75643797 0.53178469 1.5094569 0.22807228 -334.58829 0 971500 -334.58829 -334.58829 0.095291679 0.14820223 0.045096315 0.09257649 -334.58829 0 971600 -334.58829 -334.58829 0.016254877 -0.064634726 -0.036907344 0.1503067 -334.58829 0 971700 -334.58829 -334.58829 0.065355449 0.078967643 0.11752859 -0.00042988743 -334.58829 0 971750 -334.58829 -334.58829 0.047659747 0.069228594 0.047565285 0.026185362 -334.58829 0 Loop time of 20.0937 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 = -334.583886717 -334.588290466 -334.588290466 Force two-norm initial, final = 1.0107 0.000106777 Force max component initial, final = 0.930773 8.26859e-05 Final line search alpha, max atom move = 1 8.26859e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.162 | 18.162 | 18.162 | 0.0 | 90.39 Neigh | 0.5398 | 0.5398 | 0.5398 | 0.0 | 2.69 Comm | 0.42341 | 0.42341 | 0.42341 | 0.0 | 2.11 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.0019846 | 0.0019846 | 0.0019846 | 0.0 | 0.01 Other | | 0.9664 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46332 ave 46332 max 46332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46332 Ave neighs/atom = 399.414 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 : 971750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971750 -334.45158 -334.45158 172.15041 -206.04609 -156.24801 878.74533 -334.45158 0 971800 -334.45677 -334.45677 -16.421463 -4.4243773 -33.483778 -11.356234 -334.45677 0 971900 -334.45697 -334.45697 1.3119791 0.46629173 2.4347526 1.0348931 -334.45697 0 972000 -334.45697 -334.45697 -0.66883641 0.18462807 -0.56543398 -1.6257033 -334.45697 0 972100 -334.45697 -334.45697 -0.37900137 -0.19559833 -1.2650592 0.32365344 -334.45697 0 972200 -334.45697 -334.45697 0.13329518 0.32056545 -0.096391115 0.1757112 -334.45697 0 972300 -334.45697 -334.45697 0.0056847991 0.0078475277 -0.0030500929 0.012256963 -334.45697 0 972400 -334.45697 -334.45697 0.0048877655 0.0039190752 0.0038148685 0.0069293527 -334.45697 0 972500 -334.45697 -334.45697 9.0449676e-07 6.2040825e-05 -0.00017193704 0.0001126097 -334.45697 0 972577 -334.45697 -334.45697 1.1527455e-07 2.9106794e-07 3.1610206e-07 -2.6134633e-07 -334.45697 0 Loop time of 24.1924 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 = -334.451579282 -334.456968477 -334.456968477 Force two-norm initial, final = 1.13623 1.16913e-09 Force max component initial, final = 1.04939 3.77595e-10 Final line search alpha, max atom move = 1 3.77595e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.937 | 21.937 | 21.937 | 0.0 | 90.68 Neigh | 0.68283 | 0.68283 | 0.68283 | 0.0 | 2.82 Comm | 0.53639 | 0.53639 | 0.53639 | 0.0 | 2.22 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.002326 | 0.002326 | 0.002326 | 0.0 | 0.01 Other | | 1.033 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46336 ave 46336 max 46336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46336 Ave neighs/atom = 399.448 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972577 -334.31488 -334.31488 180.14876 -267.42859 -120.72818 928.60307 -334.31488 0 972600 -334.31996 -334.31996 -39.948352 1.1745895 -4.9292781 -116.09037 -334.31996 0 972700 -334.32077 -334.32077 0.72579302 1.3590878 0.50860621 0.30968502 -334.32077 0 972800 -334.32077 -334.32077 0.72094613 1.5319505 0.64660978 -0.015721848 -334.32077 0 972900 -334.32077 -334.32077 0.65975773 1.1602979 0.86207918 -0.043103919 -334.32077 0 973000 -334.32077 -334.32077 -0.0052834575 0.025498592 -0.035151534 -0.0061974314 -334.32077 0 973100 -334.32077 -334.32077 0.0002747309 0.030832067 -0.01630818 -0.013699694 -334.32077 0 973200 -334.32077 -334.32077 0.0023089069 0.050131641 -0.027428978 -0.015775942 -334.32077 0 973300 -334.32077 -334.32077 0.01552924 0.012828472 0.01228528 0.021473968 -334.32077 0 973400 -334.32077 -334.32077 -4.4425175e-07 -4.2632283e-07 -5.1798483e-07 -3.8844759e-07 -334.32077 0 973463 -334.32077 -334.32077 3.3877609e-08 2.3037015e-07 -3.0750721e-08 -9.79866e-08 -334.32077 0 Loop time of 25.7561 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 = -334.314879577 -334.320769118 -334.320769118 Force two-norm initial, final = 1.20685 3.02622e-10 Force max component initial, final = 1.10922 2.75328e-10 Final line search alpha, max atom move = 1 2.75328e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.427 | 23.427 | 23.427 | 0.0 | 90.96 Neigh | 0.72085 | 0.72085 | 0.72085 | 0.0 | 2.80 Comm | 0.45513 | 0.45513 | 0.45513 | 0.0 | 1.77 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0025203 | 0.0025203 | 0.0025203 | 0.0 | 0.01 Other | | 1.15 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46252 ave 46252 max 46252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46252 Ave neighs/atom = 398.724 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 : 973463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973463 -334.18079 -334.18079 182.24384 -290.02468 -96.057919 932.81413 -334.18079 0 973500 -334.18627 -334.18627 -0.021555036 4.6267966 -12.587375 7.8959137 -334.18627 0 973600 -334.1865 -334.1865 -3.0788285 -2.1716665 -10.038912 2.9740935 -334.1865 0 973700 -334.18651 -334.18651 -2.4331328 -2.280206 -3.6360385 -1.3831538 -334.18651 0 973800 -334.18651 -334.18651 -1.5327165 -1.9885105 -1.4567936 -1.1528454 -334.18651 0 973900 -334.18651 -334.18651 -0.021828672 0.089984168 0.018645122 -0.17411531 -334.18651 0 974000 -334.18651 -334.18651 0.038865973 -0.070170195 -0.035713681 0.2224818 -334.18651 0 974100 -334.18651 -334.18651 0.006778371 0.025571441 0.019382659 -0.024618987 -334.18651 0 974129 -334.18651 -334.18651 0.0044889267 0.0095484183 -0.0038060367 0.0077243984 -334.18651 0 Loop time of 19.2831 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 = -334.18079395 -334.186510952 -334.186510952 Force two-norm initial, final = 1.21545 1.65613e-05 Force max component initial, final = 1.11458 1.14153e-05 Final line search alpha, max atom move = 1 1.14153e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.471 | 17.471 | 17.471 | 0.0 | 90.60 Neigh | 0.22166 | 0.22166 | 0.22166 | 0.0 | 1.15 Comm | 0.39015 | 0.39015 | 0.39015 | 0.0 | 2.02 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.022132 | 0.022132 | 0.022132 | 0.0 | 0.11 Other | | 1.178 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46212 ave 46212 max 46212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46212 Ave neighs/atom = 398.379 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 : 974129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974129 -334.21459 -334.21459 -32.540726 3.1841059 80.954549 -181.76083 -334.21459 0 974200 -334.21482 -334.21482 -6.3427001 -10.200418 -4.000216 -4.8274662 -334.21482 0 974300 -334.21483 -334.21483 1.1648941 2.8352082 0.15214307 0.50733098 -334.21483 0 974400 -334.21483 -334.21483 0.049571841 0.12212653 0.082259901 -0.055670907 -334.21483 0 974500 -334.21483 -334.21483 -0.011060547 -0.036988662 0.029307493 -0.025500472 -334.21483 0 974600 -334.21483 -334.21483 -0.0056317151 -0.016169446 -0.002112286 0.0013865863 -334.21483 0 974613 -334.21483 -334.21483 -0.0020083137 -0.020321009 0.0047226755 0.009573392 -334.21483 0 Loop time of 14.3721 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 = -334.21459379 -334.214830812 -334.214830812 Force two-norm initial, final = 0.246307 3.22451e-05 Force max component initial, final = 0.217243 2.42868e-05 Final line search alpha, max atom move = 1 2.42868e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.141 | 13.141 | 13.141 | 0.0 | 91.44 Neigh | 0.60861 | 0.60861 | 0.60861 | 0.0 | 4.23 Comm | 0.21509 | 0.21509 | 0.21509 | 0.0 | 1.50 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.01 Other | | 0.4055 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46224 ave 46224 max 46224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46224 Ave neighs/atom = 398.483 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 : 974613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974613 -334.08585 -334.08585 174.41283 -295.72962 -58.491156 877.45928 -334.08585 0 974700 -334.09074 -334.09074 14.412656 5.132455 21.096594 17.008918 -334.09074 0 974800 -334.09077 -334.09077 -3.3351094 -9.0355995 -1.9773215 1.0075929 -334.09077 0 974900 -334.09078 -334.09078 -1.3027104 0.22973043 2.2074043 -6.3452658 -334.09078 0 975000 -334.09078 -334.09078 0.62173929 1.3770515 0.67631762 -0.18815121 -334.09078 0 975100 -334.09078 -334.09078 -0.023893107 -0.044208935 -0.039715774 0.01224539 -334.09078 0 975200 -334.09078 -334.09078 -0.043406522 0.014839125 -0.070450572 -0.074608119 -334.09078 0 975300 -334.09078 -334.09078 0.0017759584 0.0013857305 0.0024364074 0.0015057372 -334.09078 0 975400 -334.09078 -334.09078 -1.555944e-07 -5.1362939e-07 -3.7319999e-08 8.4166194e-08 -334.09078 0 975416 -334.09078 -334.09078 1.9892837e-05 1.9347535e-05 2.0163493e-05 2.0167483e-05 -334.09078 0 Loop time of 23.5589 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 = -334.08585085 -334.090780256 -334.090780256 Force two-norm initial, final = 1.14762 4.24205e-08 Force max component initial, final = 1.04869 2.41039e-08 Final line search alpha, max atom move = 1 2.41039e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.077 | 21.077 | 21.077 | 0.0 | 89.47 Neigh | 0.67563 | 0.67563 | 0.67563 | 0.0 | 2.87 Comm | 0.62286 | 0.62286 | 0.62286 | 0.0 | 2.64 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0020325 | 0.0020325 | 0.0020325 | 0.0 | 0.01 Other | | 1.181 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46172 ave 46172 max 46172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46172 Ave neighs/atom = 398.034 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975416 -333.97394 -333.97394 158.30534 -291.81787 -38.882551 805.61645 -333.97394 0 975500 -333.978 -333.978 8.2429045 15.197784 5.0860442 4.444885 -333.978 0 975600 -333.97804 -333.97804 -0.28660488 -1.2790025 -0.37895762 0.79814552 -333.97804 0 975700 -333.97804 -333.97804 -0.65913483 0.5535378 -1.358278 -1.1726643 -333.97804 0 975800 -333.97804 -333.97804 0.023371128 0.021110639 0.023088378 0.025914365 -333.97804 0 975900 -333.97804 -333.97804 2.5540971e-05 0.00034139642 -0.00015039575 -0.00011437775 -333.97804 0 975933 -333.97804 -333.97804 1.2635786e-06 1.2652232e-05 2.6571865e-06 -1.1518683e-05 -333.97804 0 Loop time of 15.297 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.973943441 -333.978042518 -333.978042518 Force two-norm initial, final = 1.06025 2.09742e-08 Force max component initial, final = 0.963114 1.51333e-08 Final line search alpha, max atom move = 1 1.51333e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.432 | 13.432 | 13.432 | 0.0 | 87.81 Neigh | 0.72391 | 0.72391 | 0.72391 | 0.0 | 4.73 Comm | 0.40113 | 0.40113 | 0.40113 | 0.0 | 2.62 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.01 Other | | 0.7385 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7450 ave 7450 max 7450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46137 ave 46137 max 46137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46137 Ave neighs/atom = 397.733 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 : 975933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975933 -333.87707 -333.87707 130.17561 -275.07362 -30.071313 695.67178 -333.87707 0 976000 -333.88003 -333.88003 11.473521 11.502171 14.548544 8.3698471 -333.88003 0 976100 -333.8801 -333.8801 -1.5930288 -2.2090972 0.027135273 -2.5971244 -333.8801 0 976200 -333.8801 -333.8801 -0.24056202 0.44780563 -0.72786743 -0.44162425 -333.8801 0 976300 -333.8801 -333.8801 1.1592599 1.37204 0.84088643 1.2648533 -333.8801 0 976400 -333.8801 -333.8801 0.11207151 0.17906604 0.2589872 -0.1018387 -333.8801 0 976500 -333.8801 -333.8801 -0.0057421241 -0.010436359 -0.008239024 0.0014490103 -333.8801 0 976578 -333.8801 -333.8801 0.0025126659 0.0047898654 0.0024607874 0.00028734478 -333.8801 0 Loop time of 18.7312 on 1 procs for 645 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.877065525 -333.880096722 -333.880096722 Force two-norm initial, final = 0.925418 7.03837e-06 Force max component initial, final = 0.831908 5.7303e-06 Final line search alpha, max atom move = 1 5.7303e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.068 | 17.068 | 17.068 | 0.0 | 91.12 Neigh | 0.43304 | 0.43304 | 0.43304 | 0.0 | 2.31 Comm | 0.35791 | 0.35791 | 0.35791 | 0.0 | 1.91 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.017926 | 0.017926 | 0.017926 | 0.0 | 0.10 Other | | 0.8544 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46081 ave 46081 max 46081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46081 Ave neighs/atom = 397.25 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 : 976578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976578 -333.79727 -333.79727 114.34924 -226.52517 -15.456693 585.02959 -333.79727 0 976600 -333.79915 -333.79915 49.102881 121.66036 1.9721772 23.676109 -333.79915 0 976700 -333.79936 -333.79936 -0.4665305 -0.51434872 -0.51702157 -0.3682212 -333.79936 0 976800 -333.79936 -333.79936 -0.031803701 -0.030731362 0.16433348 -0.22901322 -333.79936 0 976900 -333.79936 -333.79936 0.087910444 -0.13939541 0.082102569 0.32102417 -333.79936 0 977000 -333.79936 -333.79936 0.0025957099 0.01453755 -0.0059416929 -0.00080872721 -333.79936 0 977100 -333.79936 -333.79936 -8.7340854e-05 -6.3904107e-06 -0.00023507631 -2.0555841e-05 -333.79936 0 977200 -333.79936 -333.79936 8.9401324e-07 4.2974845e-06 9.7781854e-07 -2.5932633e-06 -333.79936 0 977300 -333.79936 -333.79936 -3.0490945e-08 -2.07873e-08 -8.7549169e-08 1.6863633e-08 -333.79936 0 977302 -333.79936 -333.79936 -7.8651646e-08 -6.3429452e-08 -9.4395962e-08 -7.8129523e-08 -333.79936 0 Loop time of 20.8742 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.797270928 -333.799358942 -333.799358942 Force two-norm initial, final = 0.775139 2.41811e-10 Force max component initial, final = 0.699757 1.12923e-10 Final line search alpha, max atom move = 1 1.12923e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.998 | 18.998 | 18.998 | 0.0 | 91.01 Neigh | 0.56998 | 0.56998 | 0.56998 | 0.0 | 2.73 Comm | 0.30169 | 0.30169 | 0.30169 | 0.0 | 1.45 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.022101 | 0.022101 | 0.022101 | 0.0 | 0.11 Other | | 0.9822 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 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 : 977302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977302 -333.73629 -333.73629 80.765244 -189.63278 -9.9808271 441.90934 -333.73629 0 977400 -333.73749 -333.73749 -6.0527178 -5.2598143 -9.5061727 -3.3921665 -333.73749 0 977500 -333.7375 -333.7375 -0.056194594 0.18222529 -0.30936203 -0.041447041 -333.7375 0 977600 -333.7375 -333.7375 -0.044518404 -0.085596256 -0.13338719 0.08542823 -333.7375 0 977700 -333.7375 -333.7375 0.00036434133 0.0092641042 -0.001540794 -0.0066302863 -333.7375 0 977762 -333.7375 -333.7375 0.0031723558 0.00071872465 -0.002793069 0.011591412 -333.7375 0 Loop time of 13.3354 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 = -333.736291085 -333.737499707 -333.737499707 Force two-norm initial, final = 0.59397 1.56875e-05 Force max component initial, final = 0.528675 1.38663e-05 Final line search alpha, max atom move = 1 1.38663e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.975 | 11.975 | 11.975 | 0.0 | 89.80 Neigh | 0.44269 | 0.44269 | 0.44269 | 0.0 | 3.32 Comm | 0.31909 | 0.31909 | 0.31909 | 0.0 | 2.39 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.021424 | 0.021424 | 0.021424 | 0.0 | 0.16 Other | | 0.5773 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46084 ave 46084 max 46084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46084 Ave neighs/atom = 397.276 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 : 977762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977762 -333.69526 -333.69526 59.02654 -122.61641 -2.2242452 301.92027 -333.69526 0 977800 -333.6958 -333.6958 12.276583 -4.9323009 32.16113 9.6009193 -333.6958 0 977900 -333.69582 -333.69582 0.75279679 0.3252781 0.91401581 1.0190965 -333.69582 0 978000 -333.69582 -333.69582 -0.099285074 -0.80065733 0.89251722 -0.38971511 -333.69582 0 978100 -333.69582 -333.69582 0.25146705 0.44476243 0.15260833 0.1570304 -333.69582 0 978200 -333.69582 -333.69582 0.0010244244 0.0024700944 -0.0035613081 0.0041644869 -333.69582 0 978300 -333.69582 -333.69582 7.3312667e-06 3.5060042e-05 -2.8015066e-05 1.4948824e-05 -333.69582 0 978400 -333.69582 -333.69582 3.5151716e-06 3.7810662e-06 3.2224664e-06 3.5419822e-06 -333.69582 0 978458 -333.69582 -333.69582 -1.1212594e-08 -1.753731e-08 -4.3664494e-08 2.7564022e-08 -333.69582 0 Loop time of 19.7748 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 = -333.695259886 -333.695819569 -333.695819569 Force two-norm initial, final = 0.402417 8.20398e-11 Force max component initial, final = 0.361253 5.22491e-11 Final line search alpha, max atom move = 1 5.22491e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.429 | 18.429 | 18.429 | 0.0 | 93.20 Neigh | 0.17896 | 0.17896 | 0.17896 | 0.0 | 0.90 Comm | 0.1943 | 0.1943 | 0.1943 | 0.0 | 0.98 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.01 Other | | 0.9702 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 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 : 978458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978458 -333.67501 -333.67501 27.471382 -67.723356 1.7807993 148.3567 -333.67501 0 978500 -333.67515 -333.67515 0.90412519 0.72467388 1.8508174 0.13688433 -333.67515 0 978600 -333.67515 -333.67515 0.19060398 -0.14380366 1.1757297 -0.46011414 -333.67515 0 978700 -333.67515 -333.67515 -0.054387511 -0.11878724 -0.043581612 -0.00079368156 -333.67515 0 978800 -333.67515 -333.67515 0.00027418405 -0.0015316014 -0.0015762239 0.0039303774 -333.67515 0 978900 -333.67515 -333.67515 -3.4104147e-06 1.9218181e-05 -3.7712925e-06 -2.5678133e-05 -333.67515 0 979000 -333.67515 -333.67515 -6.3708032e-10 -1.6295314e-08 7.9699383e-08 -6.531531e-08 -333.67515 0 979097 -333.67515 -333.67515 -4.8164531e-09 -9.1446624e-10 -1.3097956e-08 -4.3693706e-10 -333.67515 0 Loop time of 18.1956 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 = -333.675009744 -333.675154574 -333.675154574 Force two-norm initial, final = 0.201601 1.60508e-11 Force max component initial, final = 0.177531 1.56741e-11 Final line search alpha, max atom move = 1 1.56741e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.921 | 16.921 | 16.921 | 0.0 | 92.99 Neigh | 0.13049 | 0.13049 | 0.13049 | 0.0 | 0.72 Comm | 0.26339 | 0.26339 | 0.26339 | 0.0 | 1.45 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.0018365 | 0.0018365 | 0.0018365 | 0.0 | 0.01 Other | | 0.8788 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46092 ave 46092 max 46092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46092 Ave neighs/atom = 397.345 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979097 -333.67578 -333.67578 -2.4761504 0.31510569 2.5602247 -10.303781 -333.67578 0 979100 -333.67579 -333.67579 -6.7734036 7.2284828 -23.429626 -4.1190673 -333.67579 0 979200 -333.6758 -333.6758 0.91980815 1.9617286 0.45588632 0.34180951 -333.6758 0 979300 -333.6758 -333.6758 1.1459417 1.3542838 0.60264633 1.4808948 -333.6758 0 979400 -333.6758 -333.6758 0.64147992 0.42240175 1.0207312 0.48130685 -333.6758 0 979500 -333.6758 -333.6758 0.10572655 -0.036220398 0.47444585 -0.12104581 -333.6758 0 979600 -333.6758 -333.6758 0.055479327 0.090594815 0.0011774871 0.074665679 -333.6758 0 979700 -333.6758 -333.6758 0.011269776 0.0085496355 0.01413908 0.011120613 -333.6758 0 979800 -333.6758 -333.6758 0.0056978636 0.0076323244 -0.001782788 0.011244054 -333.6758 0 979842 -333.6758 -333.6758 0.00024154195 0.0010588744 0.00056395708 -0.00089820564 -333.6758 0 Loop time of 21.0503 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 = -333.675782541 -333.675796709 -333.675796709 Force two-norm initial, final = 0.0194017 1.82343e-06 Force max component initial, final = 0.0123306 1.26716e-06 Final line search alpha, max atom move = 1 1.26716e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.648 | 19.648 | 19.648 | 0.0 | 93.34 Neigh | 0.002975 | 0.002975 | 0.002975 | 0.0 | 0.01 Comm | 0.32292 | 0.32292 | 0.32292 | 0.0 | 1.53 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.0021296 | 0.0021296 | 0.0021296 | 0.0 | 0.01 Other | | 1.074 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46120 ave 46120 max 46120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46120 Ave neighs/atom = 397.586 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 : 979842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979842 -333.69749 -333.69749 -28.429902 59.716282 9.9908592 -154.99685 -333.69749 0 979900 -333.69764 -333.69764 -3.001201 -5.6863005 -8.7031985 5.385896 -333.69764 0 980000 -333.69765 -333.69765 -2.227803 1.3891468 -2.601935 -5.4706207 -333.69765 0 980100 -333.69765 -333.69765 -0.19772375 -0.017730723 -0.60416223 0.0287217 -333.69765 0 980200 -333.69765 -333.69765 0.049185966 0.074380578 0.066515668 0.0066616519 -333.69765 0 980300 -333.69765 -333.69765 0.035788027 0.036402405 0.020531998 0.050429678 -333.69765 0 980381 -333.69765 -333.69765 -0.00077191924 -0.00024663639 -0.0031909372 0.0011218158 -333.69765 0 Loop time of 15.6705 on 1 procs for 539 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.69749237 -333.697652661 -333.697652661 Force two-norm initial, final = 0.206 4.08536e-06 Force max component initial, final = 0.185486 3.81843e-06 Final line search alpha, max atom move = 1 3.81843e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.216 | 14.216 | 14.216 | 0.0 | 90.72 Neigh | 0.2925 | 0.2925 | 0.2925 | 0.0 | 1.87 Comm | 0.35862 | 0.35862 | 0.35862 | 0.0 | 2.29 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.00 Modify | 0.021837 | 0.021837 | 0.021837 | 0.0 | 0.14 Other | | 0.7813 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46148 ave 46148 max 46148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46148 Ave neighs/atom = 397.828 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 : 980381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980381 -333.73993 -333.73993 -57.333266 117.51606 14.330291 -303.84615 -333.73993 0 980400 -333.74041 -333.74041 -7.2147537 -14.975665 -1.6723974 -4.996199 -333.74041 0 980500 -333.74051 -333.74051 0.34181512 -0.520926 -0.23710852 1.7834799 -333.74051 0 980600 -333.74051 -333.74051 -0.61087516 -0.7017146 -2.0819319 0.95102104 -333.74051 0 980700 -333.74051 -333.74051 0.19028129 0.48282749 -0.2310103 0.31902669 -333.74051 0 980800 -333.74051 -333.74051 -0.063415713 -0.0078088621 0.014953914 -0.19739219 -333.74051 0 980900 -333.74051 -333.74051 -0.079090507 -0.071914034 -0.12648771 -0.038869774 -333.74051 0 981000 -333.74051 -333.74051 0.0024499331 0.0069949433 0.0051984505 -0.0048435944 -333.74051 0 981074 -333.74051 -333.74051 0.00066716833 -0.0020671813 -0.0012370723 0.0053057586 -333.74051 0 Loop time of 19.9958 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.739930284 -333.740512171 -333.740512171 Force two-norm initial, final = 0.40274 8.26133e-06 Force max component initial, final = 0.363593 6.34934e-06 Final line search alpha, max atom move = 1 6.34934e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.527 | 18.527 | 18.527 | 0.0 | 92.65 Neigh | 0.2761 | 0.2761 | 0.2761 | 0.0 | 1.38 Comm | 0.31102 | 0.31102 | 0.31102 | 0.0 | 1.56 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0020027 | 0.0020027 | 0.0020027 | 0.0 | 0.01 Other | | 0.8795 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7461 ave 7461 max 7461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46145 ave 46145 max 46145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46145 Ave neighs/atom = 397.802 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 : 981074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981074 -333.80232 -333.80232 -77.699265 176.2247 20.260099 -429.5826 -333.80232 0 981100 -333.80337 -333.80337 -5.5795317 14.769867 -8.6710504 -22.837412 -333.80337 0 981200 -333.80353 -333.80353 0.45416699 -0.76825488 -1.1347575 3.2655133 -333.80353 0 981300 -333.80353 -333.80353 0.13474178 -0.11688663 0.11124147 0.40987051 -333.80353 0 981400 -333.80353 -333.80353 0.019661704 -0.012013149 0.012565612 0.058432649 -333.80353 0 981464 -333.80353 -333.80353 0.00076457668 -0.0032448151 0.0036363024 0.0019022427 -333.80353 0 Loop time of 11.6814 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.802316204 -333.803530897 -333.803530897 Force two-norm initial, final = 0.574543 1.01569e-05 Force max component initial, final = 0.513997 4.35039e-06 Final line search alpha, max atom move = 1 4.35039e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.102 | 10.102 | 10.102 | 0.0 | 86.48 Neigh | 0.74954 | 0.74954 | 0.74954 | 0.0 | 6.42 Comm | 0.30115 | 0.30115 | 0.30115 | 0.0 | 2.58 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.01 Other | | 0.5277 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7469 ave 7469 max 7469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46134 ave 46134 max 46134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46134 Ave neighs/atom = 397.707 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 : 981464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981464 -333.88348 -333.88348 -106.36286 222.06561 18.710931 -559.86513 -333.88348 0 981500 -333.88536 -333.88536 -16.322957 -10.82655 -20.967384 -17.174937 -333.88536 0 981600 -333.88553 -333.88553 -1.9728071 -2.3783493 1.006752 -4.5468238 -333.88553 0 981700 -333.88554 -333.88554 -1.4962072 -2.6901601 -1.2844663 -0.51399527 -333.88554 0 981800 -333.88554 -333.88554 -0.63207146 -0.76879399 -0.69342176 -0.43399862 -333.88554 0 981900 -333.88554 -333.88554 -0.2221108 -0.27134148 -0.092375926 -0.30261499 -333.88554 0 982000 -333.88554 -333.88554 0.0073583672 0.020142139 -0.022656125 0.024589087 -333.88554 0 982100 -333.88554 -333.88554 -0.041112478 -0.011415356 -0.041804613 -0.070117464 -333.88554 0 982200 -333.88554 -333.88554 -0.0010824733 0.0099083745 -0.015641326 0.002485532 -333.88554 0 982269 -333.88554 -333.88554 0.0001673011 0.0010550719 -0.00040341208 -0.00014975648 -333.88554 0 Loop time of 23.3723 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 = -333.883476368 -333.885536785 -333.885536785 Force two-norm initial, final = 0.744587 1.37341e-06 Force max component initial, final = 0.66978 1.26176e-06 Final line search alpha, max atom move = 1 1.26176e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.685 | 21.685 | 21.685 | 0.0 | 92.78 Neigh | 0.5157 | 0.5157 | 0.5157 | 0.0 | 2.21 Comm | 0.25374 | 0.25374 | 0.25374 | 0.0 | 1.09 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.0023594 | 0.0023594 | 0.0023594 | 0.0 | 0.01 Other | | 0.9153 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46108 ave 46108 max 46108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46108 Ave neighs/atom = 397.483 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982269 -333.98189 -333.98189 -117.29928 267.73896 34.311626 -653.94844 -333.98189 0 982300 -333.98452 -333.98452 2.7028918 7.480878 -28.82191 29.449707 -333.98452 0 982400 -333.98482 -333.98482 19.886443 8.4322729 10.318371 40.908685 -333.98482 0 982500 -333.98483 -333.98483 0.86120755 0.56864032 2.0457932 -0.030810863 -333.98483 0 982600 -333.98483 -333.98483 -0.041893988 -0.072776039 -0.17431256 0.12140663 -333.98483 0 982700 -333.98483 -333.98483 -0.067785053 -0.064505353 -0.074966469 -0.063883336 -333.98483 0 982791 -333.98483 -333.98483 0.010371509 0.020731459 0.015767963 -0.0053848948 -333.98483 0 Loop time of 15.6391 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 = -333.981889776 -333.984832157 -333.984832157 Force two-norm initial, final = 0.874904 3.2478e-05 Force max component initial, final = 0.782175 2.4786e-05 Final line search alpha, max atom move = 1 2.4786e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.391 | 13.391 | 13.391 | 0.0 | 85.62 Neigh | 0.9492 | 0.9492 | 0.9492 | 0.0 | 6.07 Comm | 0.33104 | 0.33104 | 0.33104 | 0.0 | 2.12 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.017839 | 0.017839 | 0.017839 | 0.0 | 0.11 Other | | 0.9502 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46140 ave 46140 max 46140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46140 Ave neighs/atom = 397.759 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 : 982791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982791 -334.09471 -334.09471 -140.92819 291.52569 43.944636 -758.25488 -334.09471 0 982800 -334.09737 -334.09737 -145.81355 -30.925748 -285.01954 -121.49535 -334.09737 0 982900 -334.09856 -334.09856 -4.567453 21.526723 -5.8121307 -29.416952 -334.09856 0 983000 -334.09864 -334.09864 0.25889935 -5.3516337 9.8788273 -3.7504955 -334.09864 0 983100 -334.09864 -334.09864 0.95412745 0.32517848 0.32248573 2.2147181 -334.09864 0 983200 -334.09864 -334.09864 0.68715105 1.5548651 0.061700434 0.44488763 -334.09864 0 983300 -334.09864 -334.09864 0.27696744 0.69054126 0.23354797 -0.093186907 -334.09864 0 983400 -334.09864 -334.09864 0.03250468 0.082559448 0.0060272092 0.0089273825 -334.09864 0 983500 -334.09864 -334.09864 0.00025622675 -0.03316408 0.044167859 -0.010235099 -334.09864 0 983600 -334.09864 -334.09864 3.9073217e-06 7.2204509e-06 2.5068188e-06 1.9946955e-06 -334.09864 0 983700 -334.09864 -334.09864 -3.8440413e-08 -2.9819613e-08 -5.1672523e-08 -3.3829103e-08 -334.09864 0 983767 -334.09864 -334.09864 4.1055654e-09 1.0114072e-08 2.8434757e-09 -6.4085182e-10 -334.09864 0 Loop time of 28.6492 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 = -334.094708627 -334.098639426 -334.098639426 Force two-norm initial, final = 1.00514 3.52504e-11 Force max component initial, final = 0.906729 1.20886e-11 Final line search alpha, max atom move = 1 1.20886e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.571 | 25.571 | 25.571 | 0.0 | 89.25 Neigh | 0.89322 | 0.89322 | 0.89322 | 0.0 | 3.12 Comm | 0.6147 | 0.6147 | 0.6147 | 0.0 | 2.15 Output | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.00 Modify | 0.0027888 | 0.0027888 | 0.0027888 | 0.0 | 0.01 Other | | 1.567 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 397.69 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983767 -334.21886 -334.21886 -155.29391 297.42092 56.043761 -819.34641 -334.21886 0 983800 -334.22296 -334.22296 -24.259712 -46.155681 31.417476 -58.040933 -334.22296 0 983900 -334.22352 -334.22352 -11.318097 -11.468233 -24.414261 1.9282036 -334.22352 0 984000 -334.22354 -334.22354 0.17543024 0.16113821 0.1953219 0.16983061 -334.22354 0 984100 -334.22354 -334.22354 -0.011873997 -0.10114546 0.040313938 0.025209532 -334.22354 0 984200 -334.22354 -334.22354 0.00016312065 0.00058480225 -0.00032674353 0.00023130324 -334.22354 0 984300 -334.22354 -334.22354 2.8345514e-06 1.5864379e-06 3.2205978e-06 3.6966186e-06 -334.22354 0 984350 -334.22354 -334.22354 9.1233616e-08 1.0410385e-07 8.3543821e-08 8.6053176e-08 -334.22354 0 Loop time of 17.4845 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 = -334.218855577 -334.223542407 -334.223542407 Force two-norm initial, final = 1.07989 2.92357e-10 Force max component initial, final = 0.979522 1.24388e-10 Final line search alpha, max atom move = 1 1.24388e-10 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.386 | 15.386 | 15.386 | 0.0 | 88.00 Neigh | 0.92893 | 0.92893 | 0.92893 | 0.0 | 5.31 Comm | 0.34911 | 0.34911 | 0.34911 | 0.0 | 2.00 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.022079 | 0.022079 | 0.022079 | 0.0 | 0.13 Other | | 0.7976 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46164 ave 46164 max 46164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46164 Ave neighs/atom = 397.966 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984350 -334.34961 -334.34961 -170.38936 275.48928 73.909927 -860.56729 -334.34961 0 984400 -334.35438 -334.35438 62.159292 86.160632 -12.875902 113.19314 -334.35438 0 984500 -334.35482 -334.35482 16.958819 11.798816 23.542953 15.534689 -334.35482 0 984600 -334.35482 -334.35482 1.145571 1.2897626 1.7944645 0.35248576 -334.35482 0 984700 -334.35482 -334.35482 -0.69731797 0.21960766 -0.63303966 -1.6785219 -334.35482 0 984800 -334.35482 -334.35482 0.22683416 -0.075504341 0.073999707 0.68200713 -334.35482 0 984900 -334.35482 -334.35482 0.012472006 -0.0066514429 0.023511283 0.020556179 -334.35482 0 985000 -334.35482 -334.35482 0.0071730576 0.0065305967 0.031843102 -0.016854526 -334.35482 0 985100 -334.35482 -334.35482 -5.4897262e-06 -0.00053197409 0.00049480074 2.0704174e-05 -334.35482 0 985200 -334.35482 -334.35482 -5.4139856e-10 -2.8070938e-09 -2.4630867e-08 2.5813765e-08 -334.35482 0 985294 -334.35482 -334.35482 -1.0377671e-09 6.3602221e-10 -5.653828e-11 -3.6927854e-09 -334.35482 0 Loop time of 27.4657 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 = -334.349607727 -334.354819862 -334.354819862 Force two-norm initial, final = 1.12103 5.59574e-12 Force max component initial, final = 1.02851 4.4144e-12 Final line search alpha, max atom move = 1 4.4144e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.107 | 25.107 | 25.107 | 0.0 | 91.41 Neigh | 0.69261 | 0.69261 | 0.69261 | 0.0 | 2.52 Comm | 0.43338 | 0.43338 | 0.43338 | 0.0 | 1.58 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.00 Modify | 0.023141 | 0.023141 | 0.023141 | 0.0 | 0.08 Other | | 1.209 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46225 ave 46225 max 46225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46225 Ave neighs/atom = 398.491 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 : 985294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985294 -334.4814 -334.4814 -158.05128 255.05801 105.10805 -834.31991 -334.4814 0 985300 -334.48471 -334.48471 -75.975275 -121.4264 -136.17701 29.677583 -334.48471 0 985400 -334.48641 -334.48641 -1.4605985 4.2369305 17.559502 -26.178228 -334.48641 0 985500 -334.48654 -334.48654 -8.5130265 -9.752887 -15.713289 -0.072903004 -334.48654 0 985600 -334.48654 -334.48654 0.62741081 1.5271711 0.54780966 -0.19274828 -334.48654 0 985700 -334.48655 -334.48655 -0.18211349 -0.24815208 -0.34283032 0.044641934 -334.48655 0 985800 -334.48655 -334.48655 -0.0038701324 0.0078105281 -0.0018130311 -0.017607894 -334.48655 0 985900 -334.48655 -334.48655 0.018458089 0.02363313 0.045390351 -0.013649214 -334.48655 0 985929 -334.48655 -334.48655 0.0015949682 0.0026915091 0.0011810492 0.00091234636 -334.48655 0 Loop time of 19.3609 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 = -334.481404596 -334.486545295 -334.486545295 Force two-norm initial, final = 1.08813 4.65347e-06 Force max component initial, final = 0.996851 3.21413e-06 Final line search alpha, max atom move = 1 3.21413e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.129 | 17.129 | 17.129 | 0.0 | 88.47 Neigh | 1.0415 | 1.0415 | 1.0415 | 0.0 | 5.38 Comm | 0.43072 | 0.43072 | 0.43072 | 0.0 | 2.22 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.018106 | 0.018106 | 0.018106 | 0.0 | 0.09 Other | | 0.7407 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46229 ave 46229 max 46229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46229 Ave neighs/atom = 398.526 Neighbor list builds = 146 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 : 985929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985929 -334.60704 -334.60704 -154.34274 191.06466 128.60877 -782.70166 -334.60704 0 986000 -334.61156 -334.61156 4.4667022 1.7051956 10.417498 1.2774131 -334.61156 0 986100 -334.61167 -334.61167 0.096059452 0.3989922 -0.16154611 0.05073227 -334.61167 0 986200 -334.61167 -334.61167 -0.22090226 -0.15708322 -0.3862247 -0.11939885 -334.61167 0 986300 -334.61167 -334.61167 0.018427382 0.046928898 0.068126417 -0.059773168 -334.61167 0 986400 -334.61167 -334.61167 0.017750653 0.061415654 0.053838991 -0.062002687 -334.61167 0 986468 -334.61167 -334.61167 0.0076279889 0.012009151 0.034659171 -0.023784356 -334.61167 0 Loop time of 16.0182 on 1 procs for 539 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.607039959 -334.611669853 -334.611669853 Force two-norm initial, final = 1.0114 6.30443e-05 Force max component initial, final = 0.934925 4.13889e-05 Final line search alpha, max atom move = 1 4.13889e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.161 | 14.161 | 14.161 | 0.0 | 88.40 Neigh | 0.81606 | 0.81606 | 0.81606 | 0.0 | 5.09 Comm | 0.36716 | 0.36716 | 0.36716 | 0.0 | 2.29 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0015497 | 0.0015497 | 0.0015497 | 0.0 | 0.01 Other | | 0.6724 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46061 ave 46061 max 46061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46061 Ave neighs/atom = 397.078 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 : 986468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986468 -334.719 -334.719 -133.23066 123.22566 163.10323 -686.02089 -334.719 0 986500 -334.72229 -334.72229 27.069274 21.962662 27.599356 31.645804 -334.72229 0 986600 -334.72263 -334.72263 5.8392938 -2.2131682 -10.554115 30.285164 -334.72263 0 986700 -334.72265 -334.72265 -0.028184642 0.84035227 -4.0999768 3.1750706 -334.72265 0 986800 -334.72265 -334.72265 0.62308535 0.79443344 0.47323742 0.60158519 -334.72265 0 986900 -334.72265 -334.72265 -0.78161123 -1.0297193 -0.36254667 -0.9525677 -334.72265 0 987000 -334.72265 -334.72265 0.0048251099 0.0096100737 0.12179926 -0.116934 -334.72265 0 987100 -334.72265 -334.72265 -0.0048844155 -0.013550663 -0.0066191854 0.0055166016 -334.72265 0 987104 -334.72265 -334.72265 -0.0063579889 0.0062983737 -0.0056645488 -0.019707792 -334.72265 0 Loop time of 19.0938 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 = -334.718999309 -334.72264992 -334.72264992 Force two-norm initial, final = 0.887749 2.61768e-05 Force max component initial, final = 0.819241 2.35404e-05 Final line search alpha, max atom move = 1 2.35404e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.956 | 16.956 | 16.956 | 0.0 | 88.80 Neigh | 1.0861 | 1.0861 | 1.0861 | 0.0 | 5.69 Comm | 0.25696 | 0.25696 | 0.25696 | 0.0 | 1.35 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0018532 | 0.0018532 | 0.0018532 | 0.0 | 0.01 Other | | 0.7931 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46082 ave 46082 max 46082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46082 Ave neighs/atom = 397.259 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987104 -334.81009 -334.81009 -107.60617 27.426189 200.5695 -550.81421 -334.81009 0 987200 -334.81247 -334.81247 -2.9978236 5.0974333 -29.801821 15.710917 -334.81247 0 987300 -334.8125 -334.8125 -0.092581833 0.099388473 -0.40598376 0.028849792 -334.8125 0 987400 -334.8125 -334.8125 -0.027794337 0.070265442 -0.11765171 -0.035996744 -334.8125 0 987500 -334.8125 -334.8125 0.17265073 0.24978659 0.43763067 -0.16946509 -334.8125 0 987600 -334.8125 -334.8125 0.0058075593 0.0095753016 0.0010504154 0.0067969609 -334.8125 0 987603 -334.8125 -334.8125 -0.013722645 -0.016507539 -0.01494458 -0.0097158171 -334.8125 0 Loop time of 14.9095 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 = -334.810086402 -334.812498864 -334.812498864 Force two-norm initial, final = 0.727083 5.20446e-05 Force max component initial, final = 0.657645 1.97049e-05 Final line search alpha, max atom move = 1 1.97049e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.92 | 12.92 | 12.92 | 0.0 | 86.65 Neigh | 0.74147 | 0.74147 | 0.74147 | 0.0 | 4.97 Comm | 0.18557 | 0.18557 | 0.18557 | 0.0 | 1.24 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.017748 | 0.017748 | 0.017748 | 0.0 | 0.12 Other | | 1.045 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 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 : 987603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987603 -334.87459 -334.87459 -73.971485 -72.768025 234.97092 -384.11736 -334.87459 0 987700 -334.8758 -334.8758 14.242658 40.873452 -4.3656985 6.2202191 -334.8758 0 987800 -334.87582 -334.87582 -0.01366959 -0.64845514 0.23586615 0.37158022 -334.87582 0 987900 -334.87582 -334.87582 1.6435893 3.1498356 1.3032354 0.47769685 -334.87582 0 988000 -334.87582 -334.87582 0.038708616 0.016840715 0.18729337 -0.088008241 -334.87582 0 988100 -334.87582 -334.87582 0.0016634722 0.0020175417 0.0023585267 0.00061434813 -334.87582 0 988200 -334.87582 -334.87582 4.420353e-05 5.9740862e-05 2.7931104e-05 4.4938625e-05 -334.87582 0 988215 -334.87582 -334.87582 -9.9769294e-06 -1.3008816e-05 -1.0098115e-05 -6.8238578e-06 -334.87582 0 Loop time of 18.1174 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.874593271 -334.875820155 -334.875820155 Force two-norm initial, final = 0.56165 4.66447e-08 Force max component initial, final = 0.458545 1.55286e-08 Final line search alpha, max atom move = 1 1.55286e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.094 | 16.094 | 16.094 | 0.0 | 88.83 Neigh | 0.98227 | 0.98227 | 0.98227 | 0.0 | 5.42 Comm | 0.2188 | 0.2188 | 0.2188 | 0.0 | 1.21 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.022074 | 0.022074 | 0.022074 | 0.0 | 0.12 Other | | 0.7995 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988215 -334.90953 -334.90953 -38.658741 -175.00205 264.18334 -205.1575 -334.90953 0 988300 -334.90993 -334.90993 3.2723411 1.4406568 5.9872577 2.3891089 -334.90993 0 988400 -334.90994 -334.90994 -0.82897357 -0.98970254 -0.78550602 -0.71171215 -334.90994 0 988500 -334.90994 -334.90994 -0.40744059 0.63577736 -0.21058696 -1.6475122 -334.90994 0 988600 -334.90994 -334.90994 0.10019654 0.072824855 0.059914905 0.16784987 -334.90994 0 988700 -334.90994 -334.90994 0.05180021 0.18460383 0.088196009 -0.11739921 -334.90994 0 988800 -334.90994 -334.90994 -0.010810782 -0.036652292 -0.034523522 0.038743469 -334.90994 0 988900 -334.90994 -334.90994 -0.020587998 -0.013214739 0.0008365936 -0.04938585 -334.90994 0 989000 -334.90994 -334.90994 -4.193042e-05 -9.6353211e-06 -3.8741833e-05 -7.7414105e-05 -334.90994 0 989100 -334.90994 -334.90994 -1.5065608e-07 -1.3607782e-07 -1.4464666e-07 -1.7124376e-07 -334.90994 0 989133 -334.90994 -334.90994 -1.4315446e-08 -1.5879838e-08 -9.0069658e-09 -1.8059535e-08 -334.90994 0 Loop time of 26.516 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 = -334.909527967 -334.909941131 -334.909941131 Force two-norm initial, final = 0.4569 3.25566e-11 Force max component initial, final = 0.315339 2.15582e-11 Final line search alpha, max atom move = 1 2.15582e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.969 | 23.969 | 23.969 | 0.0 | 90.39 Neigh | 0.6832 | 0.6832 | 0.6832 | 0.0 | 2.58 Comm | 0.50167 | 0.50167 | 0.50167 | 0.0 | 1.89 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.0024424 | 0.0024424 | 0.0024424 | 0.0 | 0.01 Other | | 1.359 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46086 ave 46086 max 46086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46086 Ave neighs/atom = 397.293 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 : 989133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989133 -334.91552 -334.91552 -9.217706 -271.96423 277.5086 -33.197486 -334.91552 0 989200 -334.91563 -334.91563 -1.4016557 0.27055972 -1.7442944 -2.7312325 -334.91563 0 989300 -334.91563 -334.91563 0.088058385 -0.65551139 0.24711654 0.67257 -334.91563 0 989400 -334.91563 -334.91563 -0.091912947 -0.91644002 -0.15847611 0.79917728 -334.91563 0 989500 -334.91563 -334.91563 0.023334479 0.053154785 -0.05647483 0.073323483 -334.91563 0 989600 -334.91563 -334.91563 0.00024652008 0.00021425597 -0.00025491207 0.00078021633 -334.91563 0 989700 -334.91563 -334.91563 1.8291221e-05 1.0109693e-05 1.6414221e-05 2.8349748e-05 -334.91563 0 989732 -334.91563 -334.91563 6.2261613e-08 1.4549935e-07 3.7480096e-08 3.8053929e-09 -334.91563 0 Loop time of 17.0553 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 = -334.915516888 -334.91563255 -334.91563255 Force two-norm initial, final = 0.465901 1.26643e-09 Force max component initial, final = 0.331225 3.34795e-10 Final line search alpha, max atom move = 1 3.34795e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.476 | 15.476 | 15.476 | 0.0 | 90.74 Neigh | 0.12558 | 0.12558 | 0.12558 | 0.0 | 0.74 Comm | 0.40889 | 0.40889 | 0.40889 | 0.0 | 2.40 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0016832 | 0.0016832 | 0.0016832 | 0.0 | 0.01 Other | | 1.042 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7425 ave 7425 max 7425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 989732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989732 -334.8965 -334.8965 14.180832 -344.59135 270.70043 116.43342 -334.8965 0 989800 -334.89674 -334.89674 -0.42777761 0.36997731 -3.504089 1.8507788 -334.89674 0 989900 -334.89674 -334.89674 -0.55444184 -1.5211347 0.34755584 -0.48974664 -334.89674 0 990000 -334.89674 -334.89674 0.42579356 0.75832004 0.87968219 -0.36062156 -334.89674 0 990100 -334.89674 -334.89674 0.017933566 -4.5687135e-05 0.00040868606 0.053437699 -334.89674 0 990200 -334.89674 -334.89674 1.839071e-05 2.9824488e-05 7.4961879e-06 1.7851455e-05 -334.89674 0 990300 -334.89674 -334.89674 2.3936286e-08 4.7668067e-07 -2.4679132e-07 -1.5808049e-07 -334.89674 0 990400 -334.89674 -334.89674 -1.4216441e-09 -3.0194372e-09 -3.590603e-11 -1.2095891e-09 -334.89674 0 990447 -334.89674 -334.89674 1.3967134e-09 1.2404391e-09 1.6224893e-09 1.3272119e-09 -334.89674 0 Loop time of 20.5273 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.896501012 -334.896739638 -334.896739638 Force two-norm initial, final = 0.543027 3.34731e-12 Force max component initial, final = 0.411288 1.93602e-12 Final line search alpha, max atom move = 1 1.93602e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.345 | 19.345 | 19.345 | 0.0 | 94.24 Neigh | 0.26706 | 0.26706 | 0.26706 | 0.0 | 1.30 Comm | 0.27862 | 0.27862 | 0.27862 | 0.0 | 1.36 Output | 0.020731 | 0.020731 | 0.020731 | 0.0 | 0.10 Modify | 0.0018926 | 0.0018926 | 0.0018926 | 0.0 | 0.01 Other | | 0.6141 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46039 ave 46039 max 46039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46039 Ave neighs/atom = 396.888 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 : 990447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990447 -334.85855 -334.85855 46.503262 -383.81077 286.22574 237.09482 -334.85855 0 990500 -334.85911 -334.85911 -0.39784825 0.85021951 -2.3091407 0.26537643 -334.85911 0 990600 -334.85913 -334.85913 -0.85138889 -1.4773619 1.4428243 -2.5196291 -334.85913 0 990700 -334.85913 -334.85913 0.44606747 0.43441086 0.37316732 0.53062423 -334.85913 0 990800 -334.85913 -334.85913 0.22489502 1.9997363 -0.3164807 -1.0085705 -334.85913 0 990900 -334.85913 -334.85913 -0.0029934343 0.034493843 -0.0025916742 -0.040882472 -334.85913 0 991000 -334.85913 -334.85913 -0.0018825676 0.013817422 -0.0019618964 -0.017503228 -334.85913 0 991100 -334.85913 -334.85913 -0.0045044242 -0.0075546544 -0.017066621 0.011108003 -334.85913 0 991112 -334.85913 -334.85913 -0.0039506157 -0.0034049979 -0.002437497 -0.0060093522 -334.85913 0 Loop time of 19.1997 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 = -334.858549274 -334.859128707 -334.859128707 Force two-norm initial, final = 0.643401 1.46138e-05 Force max component initial, final = 0.458107 7.17197e-06 Final line search alpha, max atom move = 1 7.17197e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.654 | 17.654 | 17.654 | 0.0 | 91.95 Neigh | 0.32201 | 0.32201 | 0.32201 | 0.0 | 1.68 Comm | 0.39688 | 0.39688 | 0.39688 | 0.0 | 2.07 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.022076 | 0.022076 | 0.022076 | 0.0 | 0.11 Other | | 0.8047 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45819 ave 45819 max 45819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45819 Ave neighs/atom = 394.991 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 : 991112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991112 -334.80877 -334.80877 62.244879 -395.28978 269.81316 312.21126 -334.80877 0 991200 -334.80964 -334.80964 -0.031294614 3.3809423 1.1632848 -4.638111 -334.80964 0 991300 -334.80965 -334.80965 -0.052315436 -0.77592246 0.37357753 0.24539862 -334.80965 0 991400 -334.80965 -334.80965 -0.13814206 0.099739824 -0.55757473 0.043408737 -334.80965 0 991500 -334.80965 -334.80965 0.013612437 0.034309838 0.03203147 -0.025503998 -334.80965 0 991600 -334.80965 -334.80965 0.0045768057 0.006750954 0.0061192291 0.00086023409 -334.80965 0 991637 -334.80965 -334.80965 8.8014131e-07 -4.8952081e-05 -0.00012406978 0.00017566229 -334.80965 0 Loop time of 15.1535 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 = -334.808771624 -334.809647434 -334.809647434 Force two-norm initial, final = 0.691103 8.22665e-07 Force max component initial, final = 0.471838 2.09656e-07 Final line search alpha, max atom move = 1 2.09656e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.816 | 13.816 | 13.816 | 0.0 | 91.17 Neigh | 0.25217 | 0.25217 | 0.25217 | 0.0 | 1.66 Comm | 0.26694 | 0.26694 | 0.26694 | 0.0 | 1.76 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0013344 | 0.0013344 | 0.0013344 | 0.0 | 0.01 Other | | 0.817 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45814 ave 45814 max 45814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45814 Ave neighs/atom = 394.948 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 : 991637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991637 -334.75442 -334.75442 75.768683 -362.4683 243.08217 346.69218 -334.75442 0 991700 -334.7554 -334.7554 9.9881338 5.0283669 15.44497 9.4910646 -334.7554 0 991800 -334.75542 -334.75542 0.42031062 1.136725 -0.19224992 0.31645674 -334.75542 0 991893 -334.75542 -334.75542 -0.03135167 -0.046567954 -0.045606595 -0.0018804624 -334.75542 0 Loop time of 7.69424 on 1 procs for 256 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.754424439 -334.755422163 -334.755422163 Force two-norm initial, final = 0.676475 0.00010205 Force max component initial, final = 0.432698 5.5615e-05 Final line search alpha, max atom move = 1 5.5615e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6778 | 6.6778 | 6.6778 | 0.0 | 86.79 Neigh | 0.38655 | 0.38655 | 0.38655 | 0.0 | 5.02 Comm | 0.24596 | 0.24596 | 0.24596 | 0.0 | 3.20 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.020994 | 0.020994 | 0.020994 | 0.0 | 0.27 Other | | 0.3629 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45832 ave 45832 max 45832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45832 Ave neighs/atom = 395.103 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 : 991893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991893 -334.70184 -334.70184 72.488774 -326.47829 205.80528 338.13933 -334.70184 0 991900 -334.70252 -334.70252 3.5558103 152.01112 7.1089775 -148.45266 -334.70252 0 992000 -334.70275 -334.70275 -2.4920811 -5.9537501 -0.066539045 -1.4559541 -334.70275 0 992100 -334.70276 -334.70276 -0.55754603 0.66154159 -0.020160486 -2.3140192 -334.70276 0 992200 -334.70276 -334.70276 -0.079807282 -0.14899842 -0.32913794 0.2387145 -334.70276 0 992300 -334.70276 -334.70276 0.006730781 0.0070486024 -0.0042502143 0.017393955 -334.70276 0 992357 -334.70276 -334.70276 -0.012909698 -0.024855761 -0.0058514529 -0.0080218802 -334.70276 0 Loop time of 13.6032 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 = -334.701843309 -334.702756723 -334.702756723 Force two-norm initial, final = 0.623906 4.47201e-05 Force max component initial, final = 0.403698 2.96864e-05 Final line search alpha, max atom move = 1 2.96864e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.28 | 12.28 | 12.28 | 0.0 | 90.27 Neigh | 0.42592 | 0.42592 | 0.42592 | 0.0 | 3.13 Comm | 0.22331 | 0.22331 | 0.22331 | 0.0 | 1.64 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.041826 | 0.041826 | 0.041826 | 0.0 | 0.31 Other | | 0.6323 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45571 ave 45571 max 45571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45571 Ave neighs/atom = 392.853 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 : 992357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992357 -334.65606 -334.65606 47.182626 -297.69591 159.81261 279.43118 -334.65606 0 992400 -334.6567 -334.6567 4.4273835 8.483389 -6.3503664 11.149128 -334.6567 0 992500 -334.65673 -334.65673 -0.14640625 -0.72797091 0.50873114 -0.21997899 -334.65673 0 992600 -334.65673 -334.65673 0.034054185 0.02530216 0.05992693 0.016933465 -334.65673 0 992700 -334.65673 -334.65673 0.0011917312 0.00084910164 0.0034758156 -0.00074972365 -334.65673 0 992800 -334.65673 -334.65673 1.3056422e-05 1.3393208e-05 1.3520206e-05 1.225585e-05 -334.65673 0 992900 -334.65673 -334.65673 -4.9761807e-08 -6.3831111e-09 -5.4501858e-08 -8.8400452e-08 -334.65673 0 993000 -334.65673 -334.65673 1.9088279e-10 2.2897508e-09 5.6640633e-10 -2.2835087e-09 -334.65673 0 993061 -334.65673 -334.65673 -6.6964337e-09 -3.1329676e-08 -6.394788e-09 1.7635163e-08 -334.65673 0 Loop time of 20.1652 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 = -334.65606344 -334.656730612 -334.656730612 Force two-norm initial, final = 0.533337 4.38112e-11 Force max component initial, final = 0.35545 3.74198e-11 Final line search alpha, max atom move = 1 3.74198e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.533 | 18.533 | 18.533 | 0.0 | 91.90 Neigh | 0.2243 | 0.2243 | 0.2243 | 0.0 | 1.11 Comm | 0.37095 | 0.37095 | 0.37095 | 0.0 | 1.84 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.022122 | 0.022122 | 0.022122 | 0.0 | 0.11 Other | | 1.015 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45594 ave 45594 max 45594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45594 Ave neighs/atom = 393.052 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 : 993061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993061 -334.62084 -334.62084 35.701864 -214.33546 115.84408 205.59698 -334.62084 0 993100 -334.6212 -334.6212 -24.759432 -16.432638 -7.4476249 -50.398033 -334.6212 0 993200 -334.62122 -334.62122 0.083561779 -0.90203777 -0.71129643 1.8640195 -334.62122 0 993300 -334.62122 -334.62122 0.0022760249 -0.080059847 -0.19859303 0.28548095 -334.62122 0 993400 -334.62122 -334.62122 -0.10423161 -0.098130259 -0.013692631 -0.20087193 -334.62122 0 993498 -334.62122 -334.62122 -0.0018762732 0.0012373656 -0.0059396459 -0.00092653945 -334.62122 0 Loop time of 12.7862 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 = -334.620840353 -334.62122039 -334.62122039 Force two-norm initial, final = 0.388663 7.44312e-06 Force max component initial, final = 0.255936 7.09211e-06 Final line search alpha, max atom move = 1 7.09211e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.456 | 11.456 | 11.456 | 0.0 | 89.59 Neigh | 0.2922 | 0.2922 | 0.2922 | 0.0 | 2.29 Comm | 0.25277 | 0.25277 | 0.25277 | 0.0 | 1.98 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.017398 | 0.017398 | 0.017398 | 0.0 | 0.14 Other | | 0.7679 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45602 ave 45602 max 45602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45602 Ave neighs/atom = 393.121 Neighbor list builds = 49 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993498 -334.5989 -334.5989 18.620008 -147.08241 73.156035 129.7864 -334.5989 0 993500 -334.59892 -334.59892 23.252698 39.561757 13.232719 16.963619 -334.59892 0 993600 -334.59904 -334.59904 -0.96886746 -3.3202023 3.4501161 -3.0365162 -334.59904 0 993700 -334.59905 -334.59905 1.0763893 2.0131518 0.70607517 0.50994099 -334.59905 0 993800 -334.59905 -334.59905 -0.18315995 -0.71240308 -0.6658185 0.82874172 -334.59905 0 993900 -334.59905 -334.59905 -0.0084745497 0.018118471 -0.021870719 -0.021671402 -334.59905 0 994000 -334.59905 -334.59905 0.038490521 0.017520249 0.054226498 0.043724816 -334.59905 0 994100 -334.59905 -334.59905 0.00021368915 -0.0021889766 -0.00057812991 0.0034081739 -334.59905 0 994200 -334.59905 -334.59905 0.00013524061 0.00030970508 5.5645714e-05 4.037104e-05 -334.59905 0 994300 -334.59905 -334.59905 1.5195666e-09 -2.0011944e-08 9.4028676e-09 1.5167776e-08 -334.59905 0 994400 -334.59905 -334.59905 -3.3110839e-09 -1.0360534e-08 -2.0715654e-09 2.4988477e-09 -334.59905 0 Loop time of 25.7212 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 = -334.598896415 -334.599047112 -334.599047112 Force two-norm initial, final = 0.254765 1.48672e-11 Force max component initial, final = 0.175639 1.23739e-11 Final line search alpha, max atom move = 1 1.23739e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.819 | 23.819 | 23.819 | 0.0 | 92.60 Neigh | 0.25853 | 0.25853 | 0.25853 | 0.0 | 1.01 Comm | 0.41112 | 0.41112 | 0.41112 | 0.0 | 1.60 Output | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.00 Modify | 0.002357 | 0.002357 | 0.002357 | 0.0 | 0.01 Other | | 1.23 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45598 ave 45598 max 45598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45598 Ave neighs/atom = 393.086 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 : 994400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994400 -334.59167 -334.59167 -1.922358 -54.881305 19.261578 29.852653 -334.59167 0 994500 -334.59168 -334.59168 -0.8693582 -1.780296 -0.38689923 -0.44087939 -334.59168 0 994600 -334.59168 -334.59168 -0.070361356 -0.26277737 -0.50012253 0.55181584 -334.59168 0 994700 -334.59169 -334.59169 -0.066380916 -0.18152902 0.044038048 -0.061651774 -334.59169 0 994800 -334.59169 -334.59169 0.0031380958 -0.00017871258 0.0020384523 0.0075545476 -334.59169 0 994900 -334.59169 -334.59169 0.0057184934 0.010610712 0.010160494 -0.0036157265 -334.59169 0 994939 -334.59169 -334.59169 -0.0055914241 -0.009546123 -0.0089441078 0.0017159584 -334.59169 0 Loop time of 15.4071 on 1 procs for 539 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.591667063 -334.591685039 -334.591685039 Force two-norm initial, final = 0.0799976 1.59444e-05 Force max component initial, final = 0.0655387 1.14004e-05 Final line search alpha, max atom move = 1 1.14004e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.021 | 14.021 | 14.021 | 0.0 | 91.00 Neigh | 0.09497 | 0.09497 | 0.09497 | 0.0 | 0.62 Comm | 0.24103 | 0.24103 | 0.24103 | 0.0 | 1.56 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.01 Other | | 1.048 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45618 ave 45618 max 45618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45618 Ave neighs/atom = 393.259 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 : 994939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994939 -334.59981 -334.59981 -13.273895 42.210736 -28.386829 -53.645592 -334.59981 0 995000 -334.59983 -334.59983 -4.7501919 -4.8212417 -7.8225636 -1.6067704 -334.59983 0 995100 -334.59983 -334.59983 -0.060230125 0.080898637 -0.28239919 0.020810177 -334.59983 0 995200 -334.59983 -334.59983 0.056377935 0.17420702 -0.01962368 0.014550465 -334.59983 0 995300 -334.59983 -334.59983 -0.00010111016 -0.0031123548 0.0025970031 0.00021202126 -334.59983 0 995396 -334.59983 -334.59983 1.5807111e-06 -8.9135223e-06 1.5004314e-05 -1.3486586e-06 -334.59983 0 Loop time of 13.0282 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.599805262 -334.599830275 -334.599830275 Force two-norm initial, final = 0.0904937 2.34006e-08 Force max component initial, final = 0.0640631 1.79181e-08 Final line search alpha, max atom move = 1 1.79181e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.857 | 11.857 | 11.857 | 0.0 | 91.01 Neigh | 0.052446 | 0.052446 | 0.052446 | 0.0 | 0.40 Comm | 0.43782 | 0.43782 | 0.43782 | 0.0 | 3.36 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.017448 | 0.017448 | 0.017448 | 0.0 | 0.13 Other | | 0.6634 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45634 ave 45634 max 45634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45634 Ave neighs/atom = 393.397 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 : 995396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995396 -334.62259 -334.62259 -40.420097 120.50203 -81.784979 -159.97734 -334.62259 0 995400 -334.62269 -334.62269 42.990681 76.597465 -29.474998 81.849577 -334.62269 0 995500 -334.62276 -334.62276 1.4976995 -4.6618131 4.1931773 4.9617344 -334.62276 0 995600 -334.62277 -334.62277 0.04678138 -0.016433509 0.18873535 -0.031957703 -334.62277 0 995700 -334.62277 -334.62277 0.0027148345 0.0092614816 0.00044262162 -0.0015595997 -334.62277 0 995800 -334.62277 -334.62277 -0.002676544 0.0049703433 0.0015124797 -0.014512455 -334.62277 0 995900 -334.62277 -334.62277 1.6761774e-07 -4.2769656e-06 6.2029613e-06 -1.4231425e-06 -334.62277 0 996000 -334.62277 -334.62277 -1.0511202e-07 -3.6370194e-08 -1.3704509e-07 -1.4192078e-07 -334.62277 0 996049 -334.62277 -334.62277 -1.845147e-08 5.3116096e-08 -6.0461307e-08 -4.8009198e-08 -334.62277 0 Loop time of 18.6169 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.622586154 -334.622766695 -334.622766695 Force two-norm initial, final = 0.263514 1.12496e-10 Force max component initial, final = 0.19104 7.22015e-11 Final line search alpha, max atom move = 1 7.22015e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.287 | 17.287 | 17.287 | 0.0 | 92.85 Neigh | 0.23234 | 0.23234 | 0.23234 | 0.0 | 1.25 Comm | 0.29195 | 0.29195 | 0.29195 | 0.0 | 1.57 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 0.01 Other | | 0.804 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45688 ave 45688 max 45688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45688 Ave neighs/atom = 393.862 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 : 996049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996049 -334.65839 -334.65839 -32.522298 219.62478 -119.37847 -197.8132 -334.65839 0 996100 -334.65877 -334.65877 1.3274179 0.85365449 -1.370004 4.4986031 -334.65877 0 996200 -334.65878 -334.65878 -0.50499498 1.2991504 0.20043014 -3.0145655 -334.65878 0 996300 -334.65878 -334.65878 2.5330216 4.2491318 1.7772776 1.5726556 -334.65878 0 996400 -334.65878 -334.65878 -0.5284558 0.066639682 -0.80898133 -0.84302577 -334.65878 0 996500 -334.65878 -334.65878 -0.047588575 -0.031327674 -0.067901974 -0.043536077 -334.65878 0 996600 -334.65878 -334.65878 -0.001665458 -0.001507444 -0.0036190977 0.00013016767 -334.65878 0 996631 -334.65878 -334.65878 0.00061890466 0.00079710496 0.00042498296 0.00063462606 -334.65878 0 Loop time of 16.7352 on 1 procs for 582 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.658394313 -334.658781807 -334.658781807 Force two-norm initial, final = 0.388705 1.35625e-06 Force max component initial, final = 0.262253 9.516e-07 Final line search alpha, max atom move = 1 9.516e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.312 | 15.312 | 15.312 | 0.0 | 91.50 Neigh | 0.39609 | 0.39609 | 0.39609 | 0.0 | 2.37 Comm | 0.38507 | 0.38507 | 0.38507 | 0.0 | 2.30 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0015185 | 0.0015185 | 0.0015185 | 0.0 | 0.01 Other | | 0.6399 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45716 ave 45716 max 45716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45716 Ave neighs/atom = 394.103 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 : 996631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996631 -334.70434 -334.70434 -53.284383 287.14518 -162.44846 -284.54986 -334.70434 0 996700 -334.70499 -334.70499 -8.865764 -3.5660742 -1.166093 -21.865125 -334.70499 0 996800 -334.70502 -334.70502 0.48651977 0.12109504 0.027741882 1.3107224 -334.70502 0 996900 -334.70502 -334.70502 -0.011448055 -0.056928373 -0.0047323716 0.027316579 -334.70502 0 996991 -334.70502 -334.70502 -0.0078354951 -0.0079572831 -0.0077630944 -0.0077861078 -334.70502 0 Loop time of 10.8474 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.704337021 -334.70501726 -334.70501726 Force two-norm initial, final = 0.529972 1.75222e-05 Force max component initial, final = 0.342862 9.49817e-06 Final line search alpha, max atom move = 1 9.49817e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5291 | 9.5291 | 9.5291 | 0.0 | 87.85 Neigh | 0.54929 | 0.54929 | 0.54929 | 0.0 | 5.06 Comm | 0.33561 | 0.33561 | 0.33561 | 0.0 | 3.09 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.01 Other | | 0.4323 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45695 ave 45695 max 45695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45695 Ave neighs/atom = 393.922 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 : 996991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996991 -334.75671 -334.75671 -60.734511 336.32546 -201.39967 -317.12932 -334.75671 0 997000 -334.75736 -334.75736 -178.40844 -113.48062 -258.02877 -163.71592 -334.75736 0 997100 -334.75758 -334.75758 1.0566353 0.43442771 1.8172895 0.91818866 -334.75758 0 997200 -334.75758 -334.75758 0.61341013 0.51414418 0.21699715 1.1090891 -334.75758 0 997300 -334.75758 -334.75758 0.015845573 -0.010123417 0.041691376 0.015968761 -334.75758 0 997400 -334.75758 -334.75758 -0.0031545035 -0.0039484007 0.014418611 -0.01993372 -334.75758 0 997500 -334.75758 -334.75758 -2.5890311e-05 -0.00029100981 -0.00086369856 0.0010770374 -334.75758 0 997600 -334.75758 -334.75758 -3.3463778e-06 -1.9911718e-06 -4.5632996e-06 -3.4846621e-06 -334.75758 0 997700 -334.75758 -334.75758 1.1954178e-08 9.2510845e-09 2.4293809e-08 2.3176403e-09 -334.75758 0 997718 -334.75758 -334.75758 2.2137767e-08 8.4790364e-08 -1.6880593e-08 -1.4964698e-09 -334.75758 0 Loop time of 20.9543 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 = -334.756705194 -334.757584984 -334.757584984 Force two-norm initial, final = 0.612826 1.04202e-10 Force max component initial, final = 0.401552 1.01195e-10 Final line search alpha, max atom move = 1 1.01195e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.84 | 18.84 | 18.84 | 0.0 | 89.91 Neigh | 0.34392 | 0.34392 | 0.34392 | 0.0 | 1.64 Comm | 0.62607 | 0.62607 | 0.62607 | 0.0 | 2.99 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.022398 | 0.022398 | 0.022398 | 0.0 | 0.11 Other | | 1.121 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45995 ave 45995 max 45995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45995 Ave neighs/atom = 396.509 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 : 997718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997718 -334.81031 -334.81031 -63.414395 368.40811 -236.29436 -322.35693 -334.81031 0 997800 -334.81124 -334.81124 -2.5995919 -17.393704 9.2000965 0.39483206 -334.81124 0 997900 -334.81126 -334.81126 0.13057942 0.046160116 0.18715611 0.15842202 -334.81126 0 998000 -334.81126 -334.81126 0.042328317 0.082646884 -0.059419878 0.10375794 -334.81126 0 998100 -334.81126 -334.81126 -0.059582702 -0.13520316 0.024111872 -0.067656813 -334.81126 0 998200 -334.81126 -334.81126 -0.037785662 -0.10463694 0.043688202 -0.052408247 -334.81126 0 998233 -334.81126 -334.81126 0.0098461979 0.0069924192 -0.0097084526 0.032254627 -334.81126 0 Loop time of 15.1385 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 = -334.810311101 -334.811256455 -334.811256455 Force two-norm initial, final = 0.659392 4.19268e-05 Force max component initial, final = 0.439818 3.8511e-05 Final line search alpha, max atom move = 1 3.8511e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.761 | 13.761 | 13.761 | 0.0 | 90.90 Neigh | 0.56033 | 0.56033 | 0.56033 | 0.0 | 3.70 Comm | 0.22045 | 0.22045 | 0.22045 | 0.0 | 1.46 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.021587 | 0.021587 | 0.021587 | 0.0 | 0.14 Other | | 0.5747 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45987 ave 45987 max 45987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45987 Ave neighs/atom = 396.44 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 : 998233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998233 -334.85902 -334.85902 -58.835697 384.4015 -263.61966 -297.28893 -334.85902 0 998300 -334.85983 -334.85983 1.1338778 2.3129044 0.35810929 0.73061969 -334.85983 0 998400 -334.85985 -334.85985 0.17733643 -2.1054321 0.80121647 1.8362249 -334.85985 0 998500 -334.85985 -334.85985 0.14459891 1.5464981 -0.95555111 -0.15715025 -334.85985 0 998600 -334.85985 -334.85985 0.027071909 -0.73573226 0.3433456 0.47360239 -334.85985 0 998700 -334.85985 -334.85985 -0.025257069 -0.021107144 -0.030732829 -0.023931233 -334.85985 0 998800 -334.85985 -334.85985 -2.8451194e-06 -0.00020661066 8.1109015e-05 0.00011696629 -334.85985 0 998900 -334.85985 -334.85985 1.3468599e-05 -2.4612923e-06 1.2352679e-05 3.0514409e-05 -334.85985 0 999000 -334.85985 -334.85985 -3.428417e-07 -6.3452958e-07 -9.4421344e-07 5.502179e-07 -334.85985 0 999017 -334.85985 -334.85985 1.5164319e-08 -8.8385379e-08 2.1092289e-07 -7.7044551e-08 -334.85985 0 Loop time of 22.568 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 = -334.85902042 -334.859850786 -334.859850786 Force two-norm initial, final = 0.668405 2.98813e-10 Force max component initial, final = 0.458869 2.51829e-10 Final line search alpha, max atom move = 1 2.51829e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.481 | 20.481 | 20.481 | 0.0 | 90.75 Neigh | 0.52581 | 0.52581 | 0.52581 | 0.0 | 2.33 Comm | 0.51705 | 0.51705 | 0.51705 | 0.0 | 2.29 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.022433 | 0.022433 | 0.022433 | 0.0 | 0.10 Other | | 1.022 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45995 ave 45995 max 45995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45995 Ave neighs/atom = 396.509 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 : 999017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999017 -334.89563 -334.89563 -43.690751 372.83468 -281.49049 -222.41644 -334.89563 0 999100 -334.89616 -334.89616 -1.4190714 -3.4131615 -3.9919793 3.1479266 -334.89616 0 999200 -334.89616 -334.89616 -0.50759664 -1.0990897 -0.33986611 -0.083834133 -334.89616 0 999300 -334.89616 -334.89616 0.0034748952 0.47160636 -0.30137257 -0.1598091 -334.89616 0 999400 -334.89616 -334.89616 0.043350759 0.4292631 -0.16029812 -0.1389127 -334.89616 0 999500 -334.89616 -334.89616 0.0099967571 0.01454786 0.024915931 -0.0094735197 -334.89616 0 999600 -334.89616 -334.89616 1.6988841e-05 -2.4397568e-05 1.6317742e-05 5.904635e-05 -334.89616 0 999670 -334.89616 -334.89616 2.4177184e-06 1.6712964e-05 -2.2709406e-05 1.3249598e-05 -334.89616 0 Loop time of 18.775 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 = -334.89562832 -334.896164444 -334.896164444 Force two-norm initial, final = 0.622772 3.73423e-08 Force max component initial, final = 0.445024 2.71126e-08 Final line search alpha, max atom move = 1 2.71126e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.371 | 17.371 | 17.371 | 0.0 | 92.52 Neigh | 0.37425 | 0.37425 | 0.37425 | 0.0 | 1.99 Comm | 0.30986 | 0.30986 | 0.30986 | 0.0 | 1.65 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0016651 | 0.0016651 | 0.0016651 | 0.0 | 0.01 Other | | 0.7175 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46215 ave 46215 max 46215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46215 Ave neighs/atom = 398.405 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999670 -334.91289 -334.91289 -19.868324 334.89103 -282.23141 -112.26458 -334.91289 0 999700 -334.9131 -334.9131 2.1064187 2.4851072 2.3069005 1.5272483 -334.9131 0 999800 -334.91311 -334.91311 0.69691146 2.6797042 0.49907107 -1.0880409 -334.91311 0 999900 -334.91311 -334.91311 -0.25331505 0.26988677 -0.11205308 -0.91777884 -334.91311 0 1000000 -334.91311 -334.91311 0.30667949 0.47337127 0.34091262 0.10575459 -334.91311 0 1000100 -334.91311 -334.91311 -0.024882483 0.042097623 -0.10881523 -0.0079298459 -334.91311 0 1000200 -334.91311 -334.91311 -0.00018205973 -0.00032213319 -0.00015508988 -6.8956115e-05 -334.91311 0 1000256 -334.91311 -334.91311 -3.8111036e-05 3.6715939e-07 -7.8577262e-05 -3.6123006e-05 -334.91311 0 Loop time of 16.6728 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 = -334.912887865 -334.913110223 -334.913110223 Force two-norm initial, final = 0.541129 1.06424e-07 Force max component initial, final = 0.399709 9.38105e-08 Final line search alpha, max atom move = 1 9.38105e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.597 | 15.597 | 15.597 | 0.0 | 93.55 Neigh | 0.14057 | 0.14057 | 0.14057 | 0.0 | 0.84 Comm | 0.20807 | 0.20807 | 0.20807 | 0.0 | 1.25 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0014124 | 0.0014124 | 0.0014124 | 0.0 | 0.01 Other | | 0.7252 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46247 ave 46247 max 46247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46247 Ave neighs/atom = 398.681 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 : 1000256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000256 -334.90504 -334.90504 11.932318 271.04299 -283.2202 47.974157 -334.90504 0 1000300 -334.90516 -334.90516 0.075103795 0.23528995 0.14705668 -0.15703524 -334.90516 0 1000400 -334.90517 -334.90517 0.038083854 0.22830355 -0.082402579 -0.031649412 -334.90517 0 1000500 -334.90517 -334.90517 0.052731699 -0.012717797 0.0094612209 0.16145167 -334.90517 0 1000600 -334.90517 -334.90517 0.031401377 0.019334522 0.011318789 0.063550821 -334.90517 0 1000700 -334.90517 -334.90517 4.3057521e-05 -0.002186681 0.0005302664 0.0017855871 -334.90517 0 1000734 -334.90517 -334.90517 4.4259738e-06 -0.00017796608 0.00019493978 -3.6957804e-06 -334.90517 0 Loop time of 13.6101 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 = -334.905039104 -334.905165392 -334.905165392 Force two-norm initial, final = 0.471991 4.5029e-07 Force max component initial, final = 0.338028 2.32733e-07 Final line search alpha, max atom move = 1 2.32733e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.428 | 12.428 | 12.428 | 0.0 | 91.31 Neigh | 0.095134 | 0.095134 | 0.095134 | 0.0 | 0.70 Comm | 0.31701 | 0.31701 | 0.31701 | 0.0 | 2.33 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.021508 | 0.021508 | 0.021508 | 0.0 | 0.16 Other | | 0.7483 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46239 ave 46239 max 46239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46239 Ave neighs/atom = 398.612 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 : 1000734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000734 -334.86829 -334.86829 38.229628 182.33213 -274.42402 206.78077 -334.86829 0 1000800 -334.86874 -334.86874 -6.808207 2.0355342 -18.615095 -3.8450601 -334.86874 0 1000900 -334.86875 -334.86875 -0.16399903 -0.39271602 -0.4904236 0.39114253 -334.86875 0 1001000 -334.86876 -334.86876 -0.59331803 -0.045196886 -0.29501807 -1.4397391 -334.86876 0 1001100 -334.86876 -334.86876 0.030435502 -0.014661534 0.047171828 0.058796211 -334.86876 0 1001200 -334.86876 -334.86876 0.00011337236 -0.0014740375 0.00050277556 0.0013113791 -334.86876 0 1001300 -334.86876 -334.86876 1.2608222e-05 8.4790775e-06 1.7462662e-05 1.1882925e-05 -334.86876 0 1001400 -334.86876 -334.86876 6.8808596e-08 5.3763838e-08 5.6900835e-08 9.5761114e-08 -334.86876 0 1001445 -334.86876 -334.86876 1.5115771e-08 2.6568545e-08 -4.3650829e-08 6.2429596e-08 -334.86876 0 Loop time of 20.5397 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.868294583 -334.868755413 -334.868755413 Force two-norm initial, final = 0.471601 9.79975e-11 Force max component initial, final = 0.327535 7.45058e-11 Final line search alpha, max atom move = 1 7.45058e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.721 | 18.721 | 18.721 | 0.0 | 91.15 Neigh | 0.37101 | 0.37101 | 0.37101 | 0.0 | 1.81 Comm | 0.35699 | 0.35699 | 0.35699 | 0.0 | 1.74 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0018172 | 0.0018172 | 0.0018172 | 0.0 | 0.01 Other | | 1.089 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46228 ave 46228 max 46228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46228 Ave neighs/atom = 398.517 Neighbor list builds = 53 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001445 -334.80215 -334.80215 69.247137 67.197112 -244.20979 384.75409 -334.80215 0 1001500 -334.80339 -334.80339 56.962244 43.488494 65.913981 61.484256 -334.80339 0 1001600 -334.80346 -334.80346 -0.090433901 -0.31437153 -0.2614084 0.30447823 -334.80346 0 1001700 -334.80346 -334.80346 0.24657396 0.22972518 -0.77158492 1.2815816 -334.80346 0 1001800 -334.80346 -334.80346 -0.77283902 -0.7997893 -0.61250436 -0.9062234 -334.80346 0 1001900 -334.80346 -334.80346 -0.093780607 -0.11324938 -0.085698073 -0.08239437 -334.80346 0 1002000 -334.80346 -334.80346 0.00098192125 0.0011536169 0.0013304285 0.00046171835 -334.80346 0 1002100 -334.80346 -334.80346 -0.00047568895 -0.00062202365 -0.00026498516 -0.00054005804 -334.80346 0 1002200 -334.80346 -334.80346 -7.8728575e-07 1.4637948e-05 2.2179456e-05 -3.9179261e-05 -334.80346 0 1002274 -334.80346 -334.80346 9.6348804e-09 1.4965818e-08 3.1489645e-09 1.0789859e-08 -334.80346 0 Loop time of 24.0113 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.802150233 -334.803463952 -334.803463952 Force two-norm initial, final = 0.569422 2.83084e-11 Force max component initial, final = 0.459246 1.78644e-11 Final line search alpha, max atom move = 1 1.78644e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.745 | 21.745 | 21.745 | 0.0 | 90.56 Neigh | 0.72676 | 0.72676 | 0.72676 | 0.0 | 3.03 Comm | 0.46112 | 0.46112 | 0.46112 | 0.0 | 1.92 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0021 | 0.0021 | 0.0021 | 0.0 | 0.01 Other | | 1.076 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46190 ave 46190 max 46190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46190 Ave neighs/atom = 398.19 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 : 1002274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002274 -334.7094 -334.7094 105.08324 -42.029449 -210.64444 567.92361 -334.7094 0 1002300 -334.71176 -334.71176 -55.160364 -56.237142 -139.66031 30.41636 -334.71176 0 1002400 -334.71199 -334.71199 -2.7326932 -0.90730106 -5.9438376 -1.3469409 -334.71199 0 1002500 -334.71199 -334.71199 0.48750794 0.71446902 0.53775699 0.21029782 -334.71199 0 1002600 -334.71199 -334.71199 0.12328959 0.23707015 0.0097675023 0.12303111 -334.71199 0 1002700 -334.71199 -334.71199 0.048239315 0.053061876 0.042774836 0.048881234 -334.71199 0 1002800 -334.71199 -334.71199 -0.0023386879 -0.00090415159 -0.0035775969 -0.0025343153 -334.71199 0 1002854 -334.71199 -334.71199 3.6563222e-05 -0.00036152567 0.00027554936 0.00019566597 -334.71199 0 Loop time of 17.1204 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 = -334.709397539 -334.711994814 -334.711994814 Force two-norm initial, final = 0.75442 6.87094e-07 Force max component initial, final = 0.67795 4.31665e-07 Final line search alpha, max atom move = 1 4.31665e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.544 | 15.544 | 15.544 | 0.0 | 90.79 Neigh | 0.50369 | 0.50369 | 0.50369 | 0.0 | 2.94 Comm | 0.30425 | 0.30425 | 0.30425 | 0.0 | 1.78 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0016828 | 0.0016828 | 0.0016828 | 0.0 | 0.01 Other | | 0.766 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46194 ave 46194 max 46194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46194 Ave neighs/atom = 398.224 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 : 1002854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002854 -334.59598 -334.59598 143.25145 -131.99967 -172.29155 734.04557 -334.59598 0 1002900 -334.59973 -334.59973 3.9304985 -10.854637 30.334225 -7.6880929 -334.59973 0 1003000 -334.59989 -334.59989 1.2610123 3.0365116 4.6748682 -3.928343 -334.59989 0 1003100 -334.5999 -334.5999 -4.2620297 -5.9485773 -2.8347671 -4.0027446 -334.5999 0 1003200 -334.5999 -334.5999 0.58675933 0.40849256 0.41748674 0.93429869 -334.5999 0 1003300 -334.5999 -334.5999 -0.18043736 -0.40010774 -0.25727579 0.11607145 -334.5999 0 1003393 -334.5999 -334.5999 -4.2884409e-05 -0.00041427141 -0.00041629032 0.00070190851 -334.5999 0 Loop time of 16.2205 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 = -334.59598092 -334.599904253 -334.599904253 Force two-norm initial, final = 0.950052 2.14395e-06 Force max component initial, final = 0.876394 8.37831e-07 Final line search alpha, max atom move = 1 8.37831e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.12 | 14.12 | 14.12 | 0.0 | 87.05 Neigh | 1.1063 | 1.1063 | 1.1063 | 0.0 | 6.82 Comm | 0.29592 | 0.29592 | 0.29592 | 0.0 | 1.82 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.021883 | 0.021883 | 0.021883 | 0.0 | 0.13 Other | | 0.6758 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 397.69 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 : 1003393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003393 -334.46926 -334.46926 166.07782 -207.1306 -136.11839 841.48245 -334.46926 0 1003400 -334.4726 -334.4726 176.09729 159.34157 -2.5252284 371.47553 -334.4726 0 1003500 -334.47423 -334.47423 -1.9932448 -5.6326143 -0.52417374 0.17705354 -334.47423 0 1003600 -334.47424 -334.47424 2.4563232 -0.61365061 4.8722391 3.1103812 -334.47424 0 1003700 -334.47424 -334.47424 0.0062621449 0.029628198 0.038905466 -0.049747229 -334.47424 0 1003800 -334.47424 -334.47424 -0.10094079 -0.076541819 -0.1833511 -0.042929448 -334.47424 0 1003900 -334.47424 -334.47424 -4.5295245e-05 0.00033008006 -0.00015383211 -0.00031213369 -334.47424 0 1004000 -334.47424 -334.47424 -8.6635484e-05 -4.1616395e-05 -0.00010924843 -0.00010904163 -334.47424 0 1004100 -334.47424 -334.47424 -1.190928e-08 1.0310848e-07 -2.5230036e-07 1.1346404e-07 -334.47424 0 1004200 -334.47424 -334.47424 1.0557284e-07 9.1644899e-08 1.5334951e-07 7.1724096e-08 -334.47424 0 1004263 -334.47424 -334.47424 -2.0155082e-09 -7.5997943e-09 -5.6014818e-09 7.1547515e-09 -334.47424 0 Loop time of 25.4846 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 = -334.469263934 -334.474237387 -334.474237387 Force two-norm initial, final = 1.08792 1.52526e-11 Force max component initial, final = 1.00487 9.07971e-12 Final line search alpha, max atom move = 1 9.07971e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.501 | 23.501 | 23.501 | 0.0 | 92.22 Neigh | 0.8841 | 0.8841 | 0.8841 | 0.0 | 3.47 Comm | 0.30536 | 0.30536 | 0.30536 | 0.0 | 1.20 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.0025368 | 0.0025368 | 0.0025368 | 0.0 | 0.01 Other | | 0.7914 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46332 ave 46332 max 46332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46332 Ave neighs/atom = 399.414 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 : 1004263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004263 -334.33706 -334.33706 177.26427 -267.866 -104.66051 904.31932 -334.33706 0 1004300 -334.34223 -334.34223 -6.485361 6.5712196 -8.8953853 -17.131917 -334.34223 0 1004400 -334.34256 -334.34256 -3.1634173 -0.26935862 -5.1327107 -4.0881826 -334.34256 0 1004500 -334.34256 -334.34256 -0.1874382 -0.5887258 -0.25991781 0.28632902 -334.34256 0 1004600 -334.34256 -334.34256 -0.048330244 -0.11480681 -0.022447511 -0.0077364134 -334.34256 0 1004700 -334.34256 -334.34256 0.01508991 0.072267507 -0.031255348 0.0042575704 -334.34256 0 1004800 -334.34256 -334.34256 -0.00031080973 0.00029950629 -0.0024691873 0.0012372518 -334.34256 0 1004900 -334.34256 -334.34256 2.5749656e-05 2.8990881e-06 2.2723057e-05 5.1626822e-05 -334.34256 0 1005000 -334.34256 -334.34256 -9.6781165e-07 -6.9299794e-07 -9.8474032e-07 -1.2256967e-06 -334.34256 0 1005084 -334.34256 -334.34256 5.5789509e-08 8.7384637e-08 6.032075e-08 1.966314e-08 -334.34256 0 Loop time of 23.6387 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 = -334.337063164 -334.342564198 -334.342564198 Force two-norm initial, final = 1.17512 1.29198e-10 Force max component initial, final = 1.08018 1.04434e-10 Final line search alpha, max atom move = 1 1.04434e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.822 | 21.822 | 21.822 | 0.0 | 92.32 Neigh | 0.45909 | 0.45909 | 0.45909 | 0.0 | 1.94 Comm | 0.46737 | 0.46737 | 0.46737 | 0.0 | 1.98 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0020909 | 0.0020909 | 0.0020909 | 0.0 | 0.01 Other | | 0.8875 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46268 ave 46268 max 46268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46268 Ave neighs/atom = 398.862 Neighbor list builds = 55 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 : 1005084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005084 -334.20644 -334.20644 177.14789 -294.56879 -78.913578 904.92603 -334.20644 0 1005100 -334.21089 -334.21089 76.741251 103.41863 81.180045 45.625078 -334.21089 0 1005200 -334.21186 -334.21186 1.0987618 11.898723 -13.085139 4.4827007 -334.21186 0 1005300 -334.21188 -334.21188 -4.4380567 -3.4060504 -3.5444901 -6.3636298 -334.21188 0 1005400 -334.21188 -334.21188 -0.1285187 -0.047350932 -0.17315073 -0.16505444 -334.21188 0 1005500 -334.21188 -334.21188 -0.027835527 -0.0089268399 -0.040716977 -0.033862765 -334.21188 0 1005546 -334.21188 -334.21188 -0.03480118 -0.023434064 -0.059564941 -0.021404536 -334.21188 0 Loop time of 13.6807 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.206439533 -334.21187855 -334.21187855 Force two-norm initial, final = 1.18231 8.27181e-05 Force max component initial, final = 1.08121 7.11855e-05 Final line search alpha, max atom move = 1 7.11855e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.206 | 12.206 | 12.206 | 0.0 | 89.22 Neigh | 0.77363 | 0.77363 | 0.77363 | 0.0 | 5.65 Comm | 0.20014 | 0.20014 | 0.20014 | 0.0 | 1.46 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.01 Other | | 0.4997 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46224 ave 46224 max 46224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46224 Ave neighs/atom = 398.483 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 : 1005546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005546 -334.24503 -334.24503 -37.255419 7.5384165 95.749296 -215.05397 -334.24503 0 1005600 -334.24535 -334.24535 0.93325061 6.4054634 -1.4697577 -2.1359539 -334.24535 0 1005700 -334.24536 -334.24536 0.16561344 0.17692105 0.13221428 0.18770498 -334.24536 0 1005800 -334.24536 -334.24536 0.32089654 0.22018956 0.23103993 0.51146014 -334.24536 0 1005900 -334.24536 -334.24536 -0.0031027037 -0.0037424023 -0.0034233464 -0.0021423624 -334.24536 0 1006000 -334.24536 -334.24536 2.0780219e-06 4.0607672e-06 4.3107661e-06 -2.1374676e-06 -334.24536 0 1006100 -334.24536 -334.24536 1.6538857e-07 1.8262318e-06 4.4582915e-06 -5.7883576e-06 -334.24536 0 1006109 -334.24536 -334.24536 3.9508246e-07 1.1465048e-07 -1.2299679e-07 1.1935937e-06 -334.24536 0 Loop time of 16.3091 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.245026972 -334.245361441 -334.245361441 Force two-norm initial, final = 0.291421 1.47971e-09 Force max component initial, final = 0.257022 1.4266e-09 Final line search alpha, max atom move = 1 1.4266e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.342 | 14.342 | 14.342 | 0.0 | 87.94 Neigh | 0.59545 | 0.59545 | 0.59545 | 0.0 | 3.65 Comm | 0.34399 | 0.34399 | 0.34399 | 0.0 | 2.11 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0014014 | 0.0014014 | 0.0014014 | 0.0 | 0.01 Other | | 1.026 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46240 ave 46240 max 46240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46240 Ave neighs/atom = 398.621 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 : 1006109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006109 -334.11997 -334.11997 171.19034 -298.04248 -37.589333 849.20282 -334.11997 0 1006200 -334.12461 -334.12461 31.339537 43.782321 47.723507 2.5127846 -334.12461 0 1006300 -334.12465 -334.12465 0.87825279 2.1743171 -2.3581472 2.8185885 -334.12465 0 1006400 -334.12465 -334.12465 -0.70425785 -0.83110503 -0.49656817 -0.78510036 -334.12465 0 1006500 -334.12465 -334.12465 0.26399165 0.33496467 0.30724505 0.14976525 -334.12465 0 1006600 -334.12465 -334.12465 -0.049099341 -0.162574 -0.055687243 0.070963216 -334.12465 0 1006700 -334.12465 -334.12465 -0.0021143199 -0.00043785374 -0.0015068046 -0.0043983014 -334.12465 0 1006800 -334.12465 -334.12465 0.0026537427 0.0022782788 0.002240747 0.0034422023 -334.12465 0 1006900 -334.12465 -334.12465 -4.5395152e-07 -1.9126213e-06 -1.7979715e-06 2.3487382e-06 -334.12465 0 1006953 -334.12465 -334.12465 -1.1111392e-07 -7.7530293e-08 -2.328255e-07 -2.2985959e-08 -334.12465 0 Loop time of 24.4679 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.119973266 -334.124648052 -334.124648052 Force two-norm initial, final = 1.11423 2.96831e-10 Force max component initial, final = 1.01486 2.78303e-10 Final line search alpha, max atom move = 1 2.78303e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.229 | 22.229 | 22.229 | 0.0 | 90.85 Neigh | 0.46349 | 0.46349 | 0.46349 | 0.0 | 1.89 Comm | 0.49143 | 0.49143 | 0.49143 | 0.0 | 2.01 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0024185 | 0.0024185 | 0.0024185 | 0.0 | 0.01 Other | | 1.282 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46160 ave 46160 max 46160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46160 Ave neighs/atom = 397.931 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 : 1006953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006953 -334.01057 -334.01057 156.12355 -296.90968 -21.479011 786.75935 -334.01057 0 1007000 -334.01434 -334.01434 -0.57241379 -23.316499 20.808913 0.79034457 -334.01434 0 1007100 -334.01447 -334.01447 -2.651356 3.7435405 -3.9924448 -7.7051638 -334.01447 0 1007200 -334.01447 -334.01447 -0.0043057908 -0.011176864 -0.020848701 0.019108193 -334.01447 0 1007300 -334.01447 -334.01447 0.0065774108 0.013057368 -0.013734169 0.020409033 -334.01447 0 1007400 -334.01447 -334.01447 -1.6508841e-05 0.00054098475 0.00014437013 -0.00073488141 -334.01447 0 1007461 -334.01447 -334.01447 2.3298407e-07 -1.1561693e-05 1.0101294e-05 2.159351e-06 -334.01447 0 Loop time of 14.9009 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.010572108 -334.014472504 -334.014472504 Force two-norm initial, final = 1.03947 1.96112e-08 Force max component initial, final = 0.940502 1.38278e-08 Final line search alpha, max atom move = 1 1.38278e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.007 | 13.007 | 13.007 | 0.0 | 87.29 Neigh | 0.47907 | 0.47907 | 0.47907 | 0.0 | 3.22 Comm | 0.34544 | 0.34544 | 0.34544 | 0.0 | 2.32 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0014055 | 0.0014055 | 0.0014055 | 0.0 | 0.01 Other | | 1.068 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46117 ave 46117 max 46117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46117 Ave neighs/atom = 397.56 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 : 1007461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007461 -333.91549 -333.91549 130.81847 -274.92013 -21.590071 688.96562 -333.91549 0 1007500 -333.9183 -333.9183 -11.654316 -45.737944 -13.247265 24.022262 -333.9183 0 1007600 -333.91843 -333.91843 4.3451178 14.446685 11.125865 -12.537196 -333.91843 0 1007700 -333.91843 -333.91843 0.16194792 0.32323601 -0.31105999 0.47366773 -333.91843 0 1007800 -333.91843 -333.91843 0.10632447 0.18582846 0.085395115 0.047749833 -333.91843 0 1007900 -333.91843 -333.91843 -0.0034581293 -0.0012783898 0.00041304285 -0.0095090409 -333.91843 0 1008000 -333.91843 -333.91843 0.0010698316 -0.00076908137 0.0006026373 0.0033759387 -333.91843 0 1008100 -333.91843 -333.91843 -5.0850472e-06 -3.3501319e-05 7.7007876e-05 -5.8761698e-05 -333.91843 0 1008200 -333.91843 -333.91843 -2.7665328e-07 -3.6675518e-06 -1.4884689e-06 4.3260609e-06 -333.91843 0 1008283 -333.91843 -333.91843 -6.3733405e-08 -9.3884163e-08 -1.8841887e-08 -7.8474166e-08 -333.91843 0 Loop time of 23.5219 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 = -333.915491448 -333.918433625 -333.918433625 Force two-norm initial, final = 0.91656 1.51272e-10 Force max component initial, final = 0.823817 1.12307e-10 Final line search alpha, max atom move = 1 1.12307e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.443 | 21.443 | 21.443 | 0.0 | 91.16 Neigh | 0.32805 | 0.32805 | 0.32805 | 0.0 | 1.39 Comm | 0.36417 | 0.36417 | 0.36417 | 0.0 | 1.55 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.0023022 | 0.0023022 | 0.0023022 | 0.0 | 0.01 Other | | 1.384 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46081 ave 46081 max 46081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46081 Ave neighs/atom = 397.25 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 : 1008283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008283 -333.83713 -333.83713 110.514 -229.08307 -10.962601 571.58767 -333.83713 0 1008300 -333.8388 -333.8388 -45.881811 -135.64077 -51.045175 49.040514 -333.8388 0 1008400 -333.83913 -333.83913 -3.1370173 -3.2833582 -14.884892 8.7571978 -333.83913 0 1008500 -333.83913 -333.83913 -0.4856132 0.54895236 -1.4725583 -0.5332337 -333.83913 0 1008600 -333.83913 -333.83913 -0.1166071 -0.024760807 -0.19028553 -0.13477498 -333.83913 0 1008700 -333.83913 -333.83913 4.2300471e-05 -0.00015103393 -4.3451902e-05 0.00032138724 -333.83913 0 1008743 -333.83913 -333.83913 2.6052899e-06 -2.3311386e-05 -3.5458521e-05 6.6585777e-05 -333.83913 0 Loop time of 13.4293 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.837126021 -333.839134426 -333.839134426 Force two-norm initial, final = 0.760552 1.0764e-07 Force max component initial, final = 0.683618 7.96289e-08 Final line search alpha, max atom move = 1 7.96289e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.913 | 11.913 | 11.913 | 0.0 | 88.71 Neigh | 0.43927 | 0.43927 | 0.43927 | 0.0 | 3.27 Comm | 0.3972 | 0.3972 | 0.3972 | 0.0 | 2.96 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.01 Other | | 0.6786 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46052 ave 46052 max 46052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46052 Ave neighs/atom = 397 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 : 1008743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008743 -333.77726 -333.77726 82.472018 -189.08218 2.425331 434.0729 -333.77726 0 1008800 -333.7784 -333.7784 -2.934265 -7.5674892 -4.840193 3.6048873 -333.7784 0 1008900 -333.77843 -333.77843 -0.64098651 -1.1559712 -0.76281746 -0.004170878 -333.77843 0 1009000 -333.77843 -333.77843 -0.024817501 -0.028494554 -0.10794524 0.061987292 -333.77843 0 1009100 -333.77843 -333.77843 -7.6784179e-05 -3.6075388e-05 0.0009840524 -0.0011783296 -333.77843 0 1009118 -333.77843 -333.77843 -1.9840405e-05 -0.011751062 0.00969474 0.0019968012 -333.77843 0 Loop time of 10.9588 on 1 procs for 375 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.777259402 -333.778428691 -333.778428691 Force two-norm initial, final = 0.584502 1.91137e-05 Force max component initial, final = 0.51925 1.40608e-05 Final line search alpha, max atom move = 1 1.40608e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6052 | 9.6052 | 9.6052 | 0.0 | 87.65 Neigh | 0.43474 | 0.43474 | 0.43474 | 0.0 | 3.97 Comm | 0.13718 | 0.13718 | 0.13718 | 0.0 | 1.25 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.01 Other | | 0.7803 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46068 ave 46068 max 46068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46068 Ave neighs/atom = 397.138 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009118 -333.73714 -333.73714 55.897574 -129.41803 5.4143445 291.69641 -333.73714 0 1009200 -333.73767 -333.73767 0.41389023 1.1105819 0.21675693 -0.085668158 -333.73767 0 1009300 -333.73767 -333.73767 -0.2321628 -0.32383093 -0.048341864 -0.3243156 -333.73767 0 1009400 -333.73767 -333.73767 0.0056569047 -0.061938142 0.038694451 0.040214405 -333.73767 0 1009500 -333.73767 -333.73767 0.17846926 0.12511823 0.16546045 0.2448291 -333.73767 0 1009600 -333.73767 -333.73767 -0.00079440839 -0.0019306108 -0.0004841565 3.1542143e-05 -333.73767 0 1009700 -333.73767 -333.73767 4.9608919e-06 8.2085597e-06 1.0717684e-05 -4.0435675e-06 -333.73767 0 1009750 -333.73767 -333.73767 -5.0427218e-06 -1.4472359e-06 -3.7992256e-06 -9.8817039e-06 -333.73767 0 Loop time of 18.0338 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 = -333.737139602 -333.737674245 -333.737674245 Force two-norm initial, final = 0.394006 1.32164e-08 Force max component initial, final = 0.348986 1.1822e-08 Final line search alpha, max atom move = 1 1.1822e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.516 | 16.516 | 16.516 | 0.0 | 91.58 Neigh | 0.30047 | 0.30047 | 0.30047 | 0.0 | 1.67 Comm | 0.24552 | 0.24552 | 0.24552 | 0.0 | 1.36 Output | 0.020682 | 0.020682 | 0.020682 | 0.0 | 0.11 Modify | 0.0017934 | 0.0017934 | 0.0017934 | 0.0 | 0.01 Other | | 0.9494 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46068 ave 46068 max 46068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46068 Ave neighs/atom = 397.138 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 : 1009750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009750 -333.71753 -333.71753 26.586398 -64.032765 0.909049 142.88291 -333.71753 0 1009800 -333.71766 -333.71766 -0.93035351 -11.168322 4.9958813 3.3813798 -333.71766 0 1009900 -333.71766 -333.71766 -0.21792384 0.50626849 -1.7712194 0.61117936 -333.71766 0 1010000 -333.71766 -333.71766 0.26125551 -0.12023689 0.7533976 0.15060581 -333.71766 0 1010100 -333.71766 -333.71766 -0.11061933 -0.041705956 0.0042497847 -0.29440182 -333.71766 0 1010200 -333.71766 -333.71766 0.0078420392 0.010296861 0.0093250914 0.0039041658 -333.71766 0 1010300 -333.71766 -333.71766 9.7125673e-07 1.6274004e-05 -1.1411339e-05 -1.9488945e-06 -333.71766 0 1010400 -333.71766 -333.71766 5.7839957e-08 -3.2928793e-07 -1.2375005e-08 5.1518281e-07 -333.71766 0 1010497 -333.71766 -333.71766 -4.402119e-09 1.1264825e-09 -9.6390372e-09 -4.6938025e-09 -333.71766 0 Loop time of 21.134 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 = -333.717527518 -333.717661642 -333.717661642 Force two-norm initial, final = 0.193583 2.19701e-11 Force max component initial, final = 0.170963 1.15337e-11 Final line search alpha, max atom move = 1 1.15337e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.448 | 19.448 | 19.448 | 0.0 | 92.02 Neigh | 0.11393 | 0.11393 | 0.11393 | 0.0 | 0.54 Comm | 0.25526 | 0.25526 | 0.25526 | 0.0 | 1.21 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.018371 | 0.018371 | 0.018371 | 0.0 | 0.09 Other | | 1.298 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 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 : 1010497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010497 -333.71872 -333.71872 -2.9588756 2.0261813 2.6655572 -13.568365 -333.71872 0 1010500 -333.71873 -333.71873 -8.5730804 -6.9189142 -16.246188 -2.5541386 -333.71873 0 1010600 -333.71874 -333.71874 -0.70403022 -0.31841235 -0.83530959 -0.95836872 -333.71874 0 1010700 -333.71874 -333.71874 0.13843389 0.3520334 0.15331651 -0.090048246 -333.71874 0 1010800 -333.71874 -333.71874 0.13939316 0.1888625 0.14336121 0.085955747 -333.71874 0 1010900 -333.71874 -333.71874 0.00064472887 -0.00036247704 -0.0048852183 0.0071818819 -333.71874 0 1011000 -333.71874 -333.71874 0.00047217981 0.0049506382 -0.00054294042 -0.0029911584 -333.71874 0 1011100 -333.71874 -333.71874 2.6799959e-05 6.6652664e-05 8.1116028e-05 -6.7368813e-05 -333.71874 0 1011125 -333.71874 -333.71874 -3.702772e-06 -2.2790905e-05 7.4626608e-05 -6.2944019e-05 -333.71874 0 Loop time of 17.658 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 = -333.718723205 -333.718737509 -333.718737509 Force two-norm initial, final = 0.0222512 1.2144e-07 Force max component initial, final = 0.0162357 8.92966e-08 Final line search alpha, max atom move = 1 8.92966e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.428 | 16.428 | 16.428 | 0.0 | 93.03 Neigh | 0.0089078 | 0.0089078 | 0.0089078 | 0.0 | 0.05 Comm | 0.25023 | 0.25023 | 0.25023 | 0.0 | 1.42 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0017605 | 0.0017605 | 0.0017605 | 0.0 | 0.01 Other | | 0.969 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46096 ave 46096 max 46096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46096 Ave neighs/atom = 397.379 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 : 1011125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011125 -333.74071 -333.74071 -35.571481 56.960267 0.81057292 -164.48528 -333.74071 0 1011200 -333.74087 -333.74087 -0.44553395 7.2636102 -5.4804303 -3.1197817 -333.74087 0 1011300 -333.74088 -333.74088 -0.15286643 -0.96436001 -0.11124087 0.61700158 -333.74088 0 1011400 -333.74088 -333.74088 0.0021975394 -0.0031479345 0.024494971 -0.014754419 -333.74088 0 1011500 -333.74088 -333.74088 0.0001925112 -0.0072410249 0.0034889352 0.0043296233 -333.74088 0 1011545 -333.74088 -333.74088 -4.0558077e-05 6.4759801e-05 -0.0001515893 -3.4844731e-05 -333.74088 0 Loop time of 12.1425 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 = -333.740707022 -333.740876715 -333.740876715 Force two-norm initial, final = 0.215108 3.76125e-07 Force max component initial, final = 0.19682 1.8138e-07 Final line search alpha, max atom move = 1 1.8138e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.906 | 10.906 | 10.906 | 0.0 | 89.82 Neigh | 0.23975 | 0.23975 | 0.23975 | 0.0 | 1.97 Comm | 0.2617 | 0.2617 | 0.2617 | 0.0 | 2.16 Output | 0.016443 | 0.016443 | 0.016443 | 0.0 | 0.14 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.01 Other | | 0.7172 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46128 ave 46128 max 46128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46128 Ave neighs/atom = 397.655 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 : 1011545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011545 -333.78318 -333.78318 -62.3427 118.85365 -0.33556805 -305.54618 -333.78318 0 1011600 -333.78374 -333.78374 -12.43858 -29.89417 -12.511961 5.0903894 -333.78374 0 1011700 -333.78377 -333.78377 0.47635133 1.5220578 -1.915772 1.8227681 -333.78377 0 1011800 -333.78377 -333.78377 0.063914354 0.14907975 0.16926033 -0.12659702 -333.78377 0 1011900 -333.78377 -333.78377 -0.13686733 0.083689038 0.091473698 -0.58576472 -333.78377 0 1012000 -333.78377 -333.78377 -0.0054904768 0.00053110756 -0.011077209 -0.005925329 -333.78377 0 1012100 -333.78377 -333.78377 -5.3339417e-05 -0.00019090184 -0.00034187276 0.00037275635 -333.78377 0 1012141 -333.78377 -333.78377 7.6355127e-05 0.00020504901 0.0003214575 -0.00029744113 -333.78377 0 Loop time of 17.1958 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 = -333.783180234 -333.783766718 -333.783766718 Force two-norm initial, final = 0.404781 5.81696e-07 Force max component initial, final = 0.365588 3.84597e-07 Final line search alpha, max atom move = 1 3.84597e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.645 | 15.645 | 15.645 | 0.0 | 90.98 Neigh | 0.52093 | 0.52093 | 0.52093 | 0.0 | 3.03 Comm | 0.32692 | 0.32692 | 0.32692 | 0.0 | 1.90 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0016341 | 0.0016341 | 0.0016341 | 0.0 | 0.01 Other | | 0.7012 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46125 ave 46125 max 46125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46125 Ave neighs/atom = 397.629 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 : 1012141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012141 -333.84525 -333.84525 -82.107728 183.82368 3.6876665 -433.83453 -333.84525 0 1012200 -333.8464 -333.8464 -9.7630663 -22.041533 -43.668115 36.420449 -333.8464 0 1012300 -333.84646 -333.84646 -4.3648246 -8.8507587 -4.3670191 0.12330405 -333.84646 0 1012400 -333.84647 -333.84647 -0.19670882 -0.18776955 0.29462245 -0.69697936 -333.84647 0 1012500 -333.84647 -333.84647 -0.16309531 -0.21191915 -0.040031 -0.23733579 -333.84647 0 1012600 -333.84647 -333.84647 -0.0057902396 0.0014067364 -0.014429563 -0.0043478924 -333.84647 0 1012616 -333.84647 -333.84647 0.00017003662 0.0013958478 0.00022870986 -0.0011144478 -333.84647 0 Loop time of 14.4863 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 = -333.845249165 -333.846465973 -333.846465973 Force two-norm initial, final = 0.581774 4.11147e-06 Force max component initial, final = 0.519027 1.66949e-06 Final line search alpha, max atom move = 1 1.66949e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.867 | 12.867 | 12.867 | 0.0 | 88.82 Neigh | 0.95286 | 0.95286 | 0.95286 | 0.0 | 6.58 Comm | 0.25054 | 0.25054 | 0.25054 | 0.0 | 1.73 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.021579 | 0.021579 | 0.021579 | 0.0 | 0.15 Other | | 0.3941 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46126 ave 46126 max 46126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46126 Ave neighs/atom = 397.638 Neighbor list builds = 122 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 : 1012616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012616 -333.92565 -333.92565 -106.62503 218.36339 19.315697 -557.55416 -333.92565 0 1012700 -333.92762 -333.92762 -2.2579059 23.467545 -23.583463 -6.6577991 -333.92762 0 1012800 -333.92769 -333.92769 -0.21953307 0.2084696 2.7507467 -3.6178155 -333.92769 0 1012900 -333.92769 -333.92769 -2.2762575 -1.9683544 -1.6555006 -3.2049173 -333.92769 0 1013000 -333.92769 -333.92769 0.97304082 1.6598003 0.15582738 1.1034948 -333.92769 0 1013100 -333.92769 -333.92769 -0.00095237595 -0.0070483723 -0.0081082627 0.012299507 -333.92769 0 1013200 -333.92769 -333.92769 -0.0018896983 -0.0020829186 -0.0011126676 -0.0024735088 -333.92769 0 1013300 -333.92769 -333.92769 0.0004310763 0.001766692 0.00018457405 -0.00065803713 -333.92769 0 1013396 -333.92769 -333.92769 3.6496365e-07 1.8472668e-07 5.6685403e-07 3.4331023e-07 -333.92769 0 Loop time of 22.9962 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 = -333.925652022 -333.927693732 -333.927693732 Force two-norm initial, final = 0.740062 1.4236e-09 Force max component initial, final = 0.666942 6.7797e-10 Final line search alpha, max atom move = 1 6.7797e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.579 | 20.579 | 20.579 | 0.0 | 89.49 Neigh | 1.0398 | 1.0398 | 1.0398 | 0.0 | 4.52 Comm | 0.40828 | 0.40828 | 0.40828 | 0.0 | 1.78 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.002171 | 0.002171 | 0.002171 | 0.0 | 0.01 Other | | 0.967 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46104 ave 46104 max 46104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46104 Ave neighs/atom = 397.448 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 : 1013396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013396 -334.02278 -334.02278 -115.12006 266.0945 31.030214 -642.48488 -334.02278 0 1013400 -334.02453 -334.02453 357.60612 393.72236 366.30787 312.78814 -334.02453 0 1013500 -334.02559 -334.02559 -12.851145 -25.215773 -21.281343 7.943681 -334.02559 0 1013600 -334.02565 -334.02565 1.5149659 0.84338039 1.986502 1.7150153 -334.02565 0 1013700 -334.02565 -334.02565 -0.57203637 1.0977215 -1.9262351 -0.88759557 -334.02565 0 1013800 -334.02565 -334.02565 -0.42312504 -0.50369664 -1.2125315 0.44685299 -334.02565 0 1013900 -334.02565 -334.02565 0.015709584 0.16519543 -0.112834 -0.0052326794 -334.02565 0 1014000 -334.02565 -334.02565 -0.016562343 0.0054987479 0.02077297 -0.075958746 -334.02565 0 1014100 -334.02565 -334.02565 -0.021202796 -0.093723172 -0.023220848 0.053335634 -334.02565 0 1014200 -334.02565 -334.02565 -6.3516791e-06 6.2513896e-06 8.1606232e-06 -3.346705e-05 -334.02565 0 1014300 -334.02565 -334.02565 -3.83574e-07 -1.066631e-07 1.5367953e-07 -1.1977384e-06 -334.02565 0 1014301 -334.02565 -334.02565 7.5876847e-07 8.4737631e-07 1.2333197e-07 1.3055971e-06 -334.02565 0 Loop time of 26.2063 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 = -334.022777526 -334.02564646 -334.02564646 Force two-norm initial, final = 0.860874 2.41349e-09 Force max component initial, final = 0.76838 1.56164e-09 Final line search alpha, max atom move = 1 1.56164e-09 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.688 | 23.688 | 23.688 | 0.0 | 90.39 Neigh | 0.62519 | 0.62519 | 0.62519 | 0.0 | 2.39 Comm | 0.65144 | 0.65144 | 0.65144 | 0.0 | 2.49 Output | 0.02085 | 0.02085 | 0.02085 | 0.0 | 0.08 Modify | 0.0024531 | 0.0024531 | 0.0024531 | 0.0 | 0.01 Other | | 1.218 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46144 ave 46144 max 46144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46144 Ave neighs/atom = 397.793 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 : 1014301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014301 -334.13367 -334.13367 -139.85961 291.76071 33.652673 -744.99221 -334.13367 0 1014400 -334.13744 -334.13744 -15.059209 -18.504607 -25.620457 -1.0525631 -334.13744 0 1014500 -334.13747 -334.13747 0.87659888 0.68424731 1.2910586 0.65449071 -334.13747 0 1014600 -334.13747 -334.13747 -0.172624 -0.83830703 0.073899541 0.24653548 -334.13747 0 1014700 -334.13747 -334.13747 0.0039651221 -0.014502206 0.037856832 -0.01145926 -334.13747 0 1014800 -334.13747 -334.13747 -2.9276936e-05 -0.0037147122 0.0039957388 -0.00036885741 -334.13747 0 1014806 -334.13747 -334.13747 9.3836686e-05 0.0016262787 0.0016063173 -0.002951086 -334.13747 0 Loop time of 14.8154 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.133669395 -334.137470636 -334.137470636 Force two-norm initial, final = 0.989184 6.2525e-06 Force max component initial, final = 0.890777 3.52913e-06 Final line search alpha, max atom move = 1 3.52913e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.849 | 12.849 | 12.849 | 0.0 | 86.73 Neigh | 0.53297 | 0.53297 | 0.53297 | 0.0 | 3.60 Comm | 0.39197 | 0.39197 | 0.39197 | 0.0 | 2.65 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0014415 | 0.0014415 | 0.0014415 | 0.0 | 0.01 Other | | 1.039 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46160 ave 46160 max 46160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46160 Ave neighs/atom = 397.931 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014806 -334.25495 -334.25495 -146.17641 301.18738 49.334831 -789.05144 -334.25495 0 1014900 -334.25929 -334.25929 10.008527 19.057985 7.1433958 3.8242014 -334.25929 0 1015000 -334.25937 -334.25937 0.32448519 -0.11904196 -0.33123756 1.4237351 -334.25937 0 1015100 -334.25937 -334.25937 0.89766497 1.1239102 1.2325055 0.3365792 -334.25937 0 1015200 -334.25937 -334.25937 0.0073540601 0.024657609 0.36364084 -0.36623627 -334.25937 0 1015300 -334.25937 -334.25937 0.022595888 0.011788093 0.0540262 0.0019733704 -334.25937 0 1015400 -334.25937 -334.25937 0.0024768042 0.0045157757 0.0014134434 0.0015011934 -334.25937 0 1015465 -334.25937 -334.25937 0.00089365895 0.0015702481 0.00068034918 0.00043037953 -334.25937 0 Loop time of 19.3079 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 = -334.254953826 -334.259366425 -334.259366425 Force two-norm initial, final = 1.04619 2.11969e-06 Force max component initial, final = 0.943209 1.87605e-06 Final line search alpha, max atom move = 1 1.87605e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.315 | 17.315 | 17.315 | 0.0 | 89.68 Neigh | 0.67044 | 0.67044 | 0.67044 | 0.0 | 3.47 Comm | 0.29376 | 0.29376 | 0.29376 | 0.0 | 1.52 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0017977 | 0.0017977 | 0.0017977 | 0.0 | 0.01 Other | | 1.026 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46192 ave 46192 max 46192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46192 Ave neighs/atom = 398.207 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 : 1015465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015465 -334.38158 -334.38158 -156.54159 286.04711 64.105533 -819.7774 -334.38158 0 1015500 -334.38594 -334.38594 -31.843526 -69.688264 -22.479754 -3.3625588 -334.38594 0 1015600 -334.38643 -334.38643 -8.013066 11.90842 -26.927156 -9.0204617 -334.38643 0 1015700 -334.38645 -334.38645 0.61509964 -0.87468626 -1.6569833 4.3769684 -334.38645 0 1015800 -334.38645 -334.38645 -1.4954108 -1.7760949 -1.706544 -1.0035934 -334.38645 0 1015868 -334.38645 -334.38645 -0.016939719 -0.00097103629 -0.01501581 -0.034832311 -334.38645 0 Loop time of 12.2792 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 = -334.381580756 -334.386453001 -334.386453001 Force two-norm initial, final = 1.07681 8.46274e-05 Force max component initial, final = 0.979682 4.16355e-05 Final line search alpha, max atom move = 1 4.16355e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.608 | 10.608 | 10.608 | 0.0 | 86.39 Neigh | 0.89307 | 0.89307 | 0.89307 | 0.0 | 7.27 Comm | 0.18544 | 0.18544 | 0.18544 | 0.0 | 1.51 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.01 Other | | 0.5916 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46225 ave 46225 max 46225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46225 Ave neighs/atom = 398.491 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 : 1015868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015868 -334.50777 -334.50777 -149.29016 256.69002 84.838124 -789.39862 -334.50777 0 1015900 -334.51189 -334.51189 25.206901 6.748485 51.518946 17.353271 -334.51189 0 1016000 -334.51246 -334.51246 -7.637063 -3.7762421 -11.778434 -7.3565125 -334.51246 0 1016100 -334.51251 -334.51251 0.3762159 0.38785041 0.30194335 0.43885393 -334.51251 0 1016200 -334.51251 -334.51251 1.476252 1.0079424 1.869956 1.5508576 -334.51251 0 1016300 -334.51251 -334.51251 -0.016213647 -0.053075235 0.087520719 -0.083086424 -334.51251 0 1016345 -334.51251 -334.51251 0.001082137 0.015140721 0.011423679 -0.023317989 -334.51251 0 Loop time of 14.4839 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 = -334.507771778 -334.51250979 -334.51250979 Force two-norm initial, final = 1.03365 5.25526e-05 Force max component initial, final = 0.943114 2.78649e-05 Final line search alpha, max atom move = 1 2.78649e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.656 | 12.656 | 12.656 | 0.0 | 87.38 Neigh | 0.89314 | 0.89314 | 0.89314 | 0.0 | 6.17 Comm | 0.23394 | 0.23394 | 0.23394 | 0.0 | 1.62 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.01 Other | | 0.6989 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46101 ave 46101 max 46101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46101 Ave neighs/atom = 397.422 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 : 1016345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016345 -334.62621 -334.62621 -142.0088 191.58561 116.69384 -734.30586 -334.62621 0 1016400 -334.63013 -334.63013 39.476756 104.67547 -35.773281 49.528085 -334.63013 0 1016500 -334.63031 -334.63031 2.7431766 2.0741726 -1.2647986 7.4201559 -334.63031 0 1016600 -334.63032 -334.63032 1.1321172 1.7947973 1.6405008 -0.038946478 -334.63032 0 1016700 -334.63032 -334.63032 0.053117858 0.43472358 -0.086356666 -0.18901334 -334.63032 0 1016800 -334.63032 -334.63032 0.05792331 0.10566485 0.070936926 -0.0028318468 -334.63032 0 1016900 -334.63032 -334.63032 0.025819911 -0.011514535 0.018495955 0.070478314 -334.63032 0 1017000 -334.63032 -334.63032 0.0036085194 0.0099153983 0.0048514754 -0.0039413154 -334.63032 0 1017064 -334.63032 -334.63032 -0.00016274383 0.00096778462 -0.0010231908 -0.00043282535 -334.63032 0 Loop time of 21.427 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 = -334.626208383 -334.630316764 -334.630316764 Force two-norm initial, final = 0.951829 2.77908e-06 Force max component initial, final = 0.877065 1.22182e-06 Final line search alpha, max atom move = 1 1.22182e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.096 | 19.096 | 19.096 | 0.0 | 89.12 Neigh | 0.75063 | 0.75063 | 0.75063 | 0.0 | 3.50 Comm | 0.33069 | 0.33069 | 0.33069 | 0.0 | 1.54 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.0020971 | 0.0020971 | 0.0020971 | 0.0 | 0.01 Other | | 1.247 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46065 ave 46065 max 46065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46065 Ave neighs/atom = 397.112 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 : 1017064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017064 -334.72926 -334.72926 -120.77447 118.27279 148.69064 -629.28683 -334.72926 0 1017100 -334.73218 -334.73218 59.62539 37.128487 10.042314 131.70537 -334.73218 0 1017200 -334.73235 -334.73235 -0.50864124 -3.1224512 -0.64598776 2.2425152 -334.73235 0 1017300 -334.73236 -334.73236 -2.2495633 -1.2060508 -4.2790914 -1.2635476 -334.73236 0 1017400 -334.73236 -334.73236 -1.3302525 -2.9649494 0.88355253 -1.9093606 -334.73236 0 1017500 -334.73236 -334.73236 0.062755885 -0.35723419 -0.28623199 0.83173383 -334.73236 0 1017542 -334.73236 -334.73236 0.0034866488 0.0061512097 0.0018617457 0.0024469911 -334.73236 0 Loop time of 14.2365 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 = -334.729262832 -334.732358429 -334.732358429 Force two-norm initial, final = 0.815386 2.20606e-05 Force max component initial, final = 0.751458 7.34293e-06 Final line search alpha, max atom move = 1 7.34293e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.652 | 12.652 | 12.652 | 0.0 | 88.87 Neigh | 0.73671 | 0.73671 | 0.73671 | 0.0 | 5.17 Comm | 0.15631 | 0.15631 | 0.15631 | 0.0 | 1.10 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.01 Other | | 0.6905 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46103 ave 46103 max 46103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46103 Ave neighs/atom = 397.44 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017542 -334.81003 -334.81003 -86.737559 32.195532 184.22541 -476.63361 -334.81003 0 1017600 -334.81183 -334.81183 -13.004705 12.26598 -22.326633 -28.953461 -334.81183 0 1017700 -334.81191 -334.81191 0.8122336 -2.117992 -4.5340796 9.0887724 -334.81191 0 1017800 -334.81192 -334.81192 -0.32988363 -0.21366191 -0.44792061 -0.32806836 -334.81192 0 1017900 -334.81192 -334.81192 -0.28839529 -0.3039491 -0.21768852 -0.34354825 -334.81192 0 1018000 -334.81192 -334.81192 0.08988762 0.14765977 0.075633125 0.046369963 -334.81192 0 1018100 -334.81192 -334.81192 0.0045208875 -0.0032668793 0.017651397 -0.00082185488 -334.81192 0 1018200 -334.81192 -334.81192 0.00035025375 0.001169442 -0.00017479452 5.6113749e-05 -334.81192 0 1018300 -334.81192 -334.81192 -4.6882219e-07 -5.8432355e-07 -6.7500719e-07 -1.4713582e-07 -334.81192 0 1018400 -334.81192 -334.81192 4.5256706e-08 7.756348e-08 2.0644183e-08 3.7562456e-08 -334.81192 0 1018456 -334.81192 -334.81192 -1.2324974e-08 8.8611408e-09 -2.1667286e-08 -2.4168776e-08 -334.81192 0 Loop time of 27.1104 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 = -334.810027399 -334.811918371 -334.811918371 Force two-norm initial, final = 0.635001 4.1051e-11 Force max component initial, final = 0.569061 2.88609e-11 Final line search alpha, max atom move = 1 2.88609e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.335 | 24.335 | 24.335 | 0.0 | 89.76 Neigh | 1.1295 | 1.1295 | 1.1295 | 0.0 | 4.17 Comm | 0.35219 | 0.35219 | 0.35219 | 0.0 | 1.30 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.0024636 | 0.0024636 | 0.0024636 | 0.0 | 0.01 Other | | 1.291 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46110 ave 46110 max 46110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46110 Ave neighs/atom = 397.5 Neighbor list builds = 140 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 : 1018456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018456 -334.86331 -334.86331 -53.911994 -75.266497 211.65796 -298.12744 -334.86331 0 1018500 -334.86408 -334.86408 -1.4076311 -36.978208 4.2205026 28.534812 -334.86408 0 1018600 -334.86414 -334.86414 5.1531707 0.89661318 6.9822309 7.580668 -334.86414 0 1018700 -334.86415 -334.86415 -0.87061786 -0.88625367 -1.6181496 -0.10745031 -334.86415 0 1018800 -334.86415 -334.86415 -0.13076448 -0.14266463 -0.21669111 -0.032937691 -334.86415 0 1018900 -334.86415 -334.86415 -0.00049687262 -5.31339e-05 -0.00036250913 -0.0010749748 -334.86415 0 1019000 -334.86415 -334.86415 -7.783722e-06 -6.3375717e-06 -1.0937373e-05 -6.0762217e-06 -334.86415 0 1019068 -334.86415 -334.86415 -6.0111332e-08 5.3002095e-08 2.0236717e-08 -2.5357281e-07 -334.86415 0 Loop time of 18.0714 on 1 procs for 612 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 = -334.863307417 -334.864145638 -334.864145638 Force two-norm initial, final = 0.459898 3.46442e-10 Force max component initial, final = 0.355891 3.0274e-10 Final line search alpha, max atom move = 1 3.0274e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.989 | 15.989 | 15.989 | 0.0 | 88.48 Neigh | 0.70697 | 0.70697 | 0.70697 | 0.0 | 3.91 Comm | 0.51818 | 0.51818 | 0.51818 | 0.0 | 2.87 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.018077 | 0.018077 | 0.018077 | 0.0 | 0.10 Other | | 0.8391 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 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 : 1019068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019068 -334.88678 -334.88678 -21.70871 -181.31992 236.09845 -119.90466 -334.88678 0 1019100 -334.88698 -334.88698 4.1400953 3.965904 5.0317985 3.4225836 -334.88698 0 1019200 -334.88699 -334.88699 -1.6437903 -0.65941365 -0.22521453 -4.0467427 -334.88699 0 1019300 -334.88699 -334.88699 -0.4633766 -0.52570699 -0.3863976 -0.47802522 -334.88699 0 1019400 -334.88699 -334.88699 -0.015523652 -0.032585233 -0.05799706 0.044011338 -334.88699 0 1019500 -334.88699 -334.88699 0.00030397056 -0.0044427365 0.0091569828 -0.0038023347 -334.88699 0 1019600 -334.88699 -334.88699 8.4528525e-05 0.00010885156 0.00010463487 4.009915e-05 -334.88699 0 1019654 -334.88699 -334.88699 9.9929017e-07 1.4694288e-06 2.7707634e-06 -1.2423217e-06 -334.88699 0 Loop time of 16.8305 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.886780436 -334.886993072 -334.886993072 Force two-norm initial, final = 0.386549 4.04446e-09 Force max component initial, final = 0.281819 3.30645e-09 Final line search alpha, max atom move = 1 3.30645e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.359 | 15.359 | 15.359 | 0.0 | 91.26 Neigh | 0.25047 | 0.25047 | 0.25047 | 0.0 | 1.49 Comm | 0.38805 | 0.38805 | 0.38805 | 0.0 | 2.31 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0017042 | 0.0017042 | 0.0017042 | 0.0 | 0.01 Other | | 0.8305 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 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 : 1019654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019654 -334.88181 -334.88181 16.005221 -264.496 257.58138 54.930285 -334.88181 0 1019700 -334.88191 -334.88191 0.6209758 -0.66357041 1.6144429 0.9120549 -334.88191 0 1019800 -334.88192 -334.88192 0.31647748 0.65792143 1.6331054 -1.3415944 -334.88192 0 1019900 -334.88192 -334.88192 -0.092693547 -0.29004639 -0.67878369 0.69074944 -334.88192 0 1020000 -334.88192 -334.88192 -0.031393193 -0.10990296 0.31231531 -0.29659192 -334.88192 0 1020100 -334.88192 -334.88192 -0.00011523039 -0.00041437195 0.00035166335 -0.00028298257 -334.88192 0 1020200 -334.88192 -334.88192 -5.6752326e-05 -6.9955108e-05 -5.2224026e-05 -4.8077845e-05 -334.88192 0 1020240 -334.88192 -334.88192 -8.7517185e-07 -5.5001295e-07 -1.2542482e-06 -8.2125439e-07 -334.88192 0 Loop time of 16.5336 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 = -334.88180576 -334.881916206 -334.881916206 Force two-norm initial, final = 0.446012 2.46539e-09 Force max component initial, final = 0.315703 1.49672e-09 Final line search alpha, max atom move = 1 1.49672e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.328 | 15.328 | 15.328 | 0.0 | 92.71 Neigh | 0.042619 | 0.042619 | 0.042619 | 0.0 | 0.26 Comm | 0.23856 | 0.23856 | 0.23856 | 0.0 | 1.44 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.021936 | 0.021936 | 0.021936 | 0.0 | 0.13 Other | | 0.9021 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46094 ave 46094 max 46094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46094 Ave neighs/atom = 397.362 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 : 1020240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020240 -334.85302 -334.85302 24.513567 -349.27801 247.61939 175.19932 -334.85302 0 1020300 -334.85339 -334.85339 0.6863306 -1.4225637 0.25592361 3.2256319 -334.85339 0 1020400 -334.85339 -334.85339 -0.20005476 -0.024474129 -0.28789299 -0.28779717 -334.85339 0 1020500 -334.85339 -334.85339 -0.36233843 -0.31788444 -0.39725412 -0.37187674 -334.85339 0 1020600 -334.85339 -334.85339 0.26723558 0.48623845 0.14593956 0.16952874 -334.85339 0 1020700 -334.85339 -334.85339 -0.0018899157 -0.0045699978 -0.0057945774 0.0046948281 -334.85339 0 1020800 -334.85339 -334.85339 -0.0037550437 -0.0064954527 -0.002488033 -0.0022816454 -334.85339 0 1020868 -334.85339 -334.85339 -0.00051778227 -0.0011289068 5.226609e-05 -0.00047670608 -334.85339 0 Loop time of 17.9141 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 = -334.853024524 -334.853393187 -334.853393187 Force two-norm initial, final = 0.556052 1.91893e-06 Force max component initial, final = 0.416908 1.348e-06 Final line search alpha, max atom move = 1 1.348e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.435 | 16.435 | 16.435 | 0.0 | 91.74 Neigh | 0.19482 | 0.19482 | 0.19482 | 0.0 | 1.09 Comm | 0.39488 | 0.39488 | 0.39488 | 0.0 | 2.20 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0016432 | 0.0016432 | 0.0016432 | 0.0 | 0.01 Other | | 0.8876 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46043 ave 46043 max 46043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46043 Ave neighs/atom = 396.922 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 : 1020868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020868 -334.80694 -334.80694 55.009271 -373.4154 248.82084 289.62237 -334.80694 0 1020900 -334.80766 -334.80766 2.7663872 5.3359848 5.3065761 -2.3433992 -334.80766 0 1021000 -334.80771 -334.80771 1.4929136 2.1491628 0.81843346 1.5111444 -334.80771 0 1021100 -334.80771 -334.80771 0.62598029 0.50025927 0.017430954 1.3602506 -334.80771 0 1021200 -334.80771 -334.80771 0.75868634 1.4804584 0.91107834 -0.11547777 -334.80771 0 1021300 -334.80771 -334.80771 0.12377121 0.13329488 0.11365397 0.12436479 -334.80771 0 1021400 -334.80771 -334.80771 0.08495214 0.089288443 0.11847285 0.04709513 -334.80771 0 1021500 -334.80771 -334.80771 0.038786932 0.057623317 0.083572989 -0.024835511 -334.80771 0 1021600 -334.80771 -334.80771 0.1125779 0.11142005 0.059556644 0.16675701 -334.80771 0 1021700 -334.80771 -334.80771 0.052125342 0.079259071 0.016387227 0.060729729 -334.80771 0 1021800 -334.80771 -334.80771 0.04311639 0.057252607 0.020616774 0.051479788 -334.80771 0 1021900 -334.80771 -334.80771 0.021838257 0.025077919 0.011084003 0.029352848 -334.80771 0 1021953 -334.80771 -334.80771 -0.0012462805 -0.0017710112 -0.0031499719 0.0011821415 -334.80771 0 Loop time of 31.0409 on 1 procs for 1085 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.806941423 -334.807709733 -334.807709733 Force two-norm initial, final = 0.645892 2.04466e-05 Force max component initial, final = 0.445735 4.89201e-06 Final line search alpha, max atom move = 1 4.89201e-06 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.771 | 28.771 | 28.771 | 0.0 | 92.69 Neigh | 0.31712 | 0.31712 | 0.31712 | 0.0 | 1.02 Comm | 0.45922 | 0.45922 | 0.45922 | 0.0 | 1.48 Output | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.00 Modify | 0.0032523 | 0.0032523 | 0.0032523 | 0.0 | 0.01 Other | | 1.49 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45814 ave 45814 max 45814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45814 Ave neighs/atom = 394.948 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 : 1021953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021953 -334.75077 -334.75077 70.40954 -383.74569 239.07756 355.89676 -334.75077 0 1022000 -334.75179 -334.75179 -10.983479 -14.72618 -8.9157903 -9.3084671 -334.75179 0 1022100 -334.75184 -334.75184 0.21728459 -0.17952773 -1.5605763 2.3919578 -334.75184 0 1022200 -334.75184 -334.75184 -0.71071289 -1.367948 -1.4385623 0.6743717 -334.75184 0 1022300 -334.75184 -334.75184 -0.080659073 -0.22055899 -0.055680863 0.034262637 -334.75184 0 1022383 -334.75184 -334.75184 -0.054199048 -0.037983884 -0.083126651 -0.041486609 -334.75184 0 Loop time of 12.7063 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 = -334.750769137 -334.751838561 -334.751838561 Force two-norm initial, final = 0.69841 0.000120519 Force max component initial, final = 0.458101 9.92197e-05 Final line search alpha, max atom move = 1 9.92197e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.891 | 10.891 | 10.891 | 0.0 | 85.71 Neigh | 0.65816 | 0.65816 | 0.65816 | 0.0 | 5.18 Comm | 0.39974 | 0.39974 | 0.39974 | 0.0 | 3.15 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.01 Other | | 0.7559 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45822 ave 45822 max 45822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45822 Ave neighs/atom = 395.017 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 : 1022383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022383 -334.69165 -334.69165 80.166577 -358.84847 218.57353 380.77467 -334.69165 0 1022400 -334.69265 -334.69265 -29.458079 9.4066297 -69.98262 -27.798247 -334.69265 0 1022500 -334.69281 -334.69281 -1.2547637 -0.47056862 -0.9238528 -2.3698696 -334.69281 0 1022600 -334.69281 -334.69281 -0.45851504 -1.3647503 -0.83053872 0.81974394 -334.69281 0 1022700 -334.69281 -334.69281 -0.066962433 -0.35505302 -0.27234565 0.42651137 -334.69281 0 1022800 -334.69281 -334.69281 0.046259698 0.057254429 0.18162888 -0.10010422 -334.69281 0 1022900 -334.69281 -334.69281 -0.001101019 -0.00093458188 -0.0013121099 -0.0010563652 -334.69281 0 1023000 -334.69281 -334.69281 7.8937719e-05 -9.9460055e-05 -0.00019277755 0.00052905076 -334.69281 0 1023054 -334.69281 -334.69281 -1.7780883e-06 -3.0973755e-06 5.7375573e-06 -7.9744466e-06 -334.69281 0 Loop time of 19.4377 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.691653555 -334.692811668 -334.692811668 Force two-norm initial, final = 0.690042 2.67117e-08 Force max component initial, final = 0.454599 9.51941e-09 Final line search alpha, max atom move = 1 9.51941e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.46 | 17.46 | 17.46 | 0.0 | 89.82 Neigh | 0.39389 | 0.39389 | 0.39389 | 0.0 | 2.03 Comm | 0.36603 | 0.36603 | 0.36603 | 0.0 | 1.88 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.0020015 | 0.0020015 | 0.0020015 | 0.0 | 0.01 Other | | 1.216 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45804 ave 45804 max 45804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45804 Ave neighs/atom = 394.862 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023054 -334.63569 -334.63569 75.236466 -321.17876 183.28872 363.59944 -334.63569 0 1023100 -334.63669 -334.63669 30.877058 56.257836 40.317022 -3.9436843 -334.63669 0 1023200 -334.63672 -334.63672 -1.1048205 -0.56378969 -2.4589459 -0.2917259 -334.63672 0 1023300 -334.63672 -334.63672 -0.31137771 -0.45317869 -0.10244503 -0.37850941 -334.63672 0 1023400 -334.63672 -334.63672 -0.051872405 -0.22407282 -0.04741608 0.11587169 -334.63672 0 1023500 -334.63672 -334.63672 -0.064181227 0.020197767 -0.082409576 -0.13033187 -334.63672 0 1023600 -334.63672 -334.63672 -0.0003153963 -0.00068765069 -3.7213183e-05 -0.00022132503 -334.63672 0 1023644 -334.63672 -334.63672 -1.1796519e-05 6.4790102e-05 -5.8775324e-05 -4.1404334e-05 -334.63672 0 Loop time of 17.1754 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 = -334.635693922 -334.636717312 -334.636717312 Force two-norm initial, final = 0.632066 1.19525e-07 Force max component initial, final = 0.434143 7.73902e-08 Final line search alpha, max atom move = 1 7.73902e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.484 | 15.484 | 15.484 | 0.0 | 90.15 Neigh | 0.43839 | 0.43839 | 0.43839 | 0.0 | 2.55 Comm | 0.27386 | 0.27386 | 0.27386 | 0.0 | 1.59 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.0018148 | 0.0018148 | 0.0018148 | 0.0 | 0.01 Other | | 0.977 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45795 ave 45795 max 45795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45795 Ave neighs/atom = 394.784 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 : 1023644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023644 -334.58763 -334.58763 57.185795 -284.83342 146.85189 309.53891 -334.58763 0 1023700 -334.58834 -334.58834 -8.3749458 -3.5353928 -15.931396 -5.6580489 -334.58834 0 1023800 -334.58837 -334.58837 -0.33604353 -1.6294832 -1.6101754 2.231528 -334.58837 0 1023900 -334.58837 -334.58837 0.068148705 0.058749976 0.073237465 0.072458674 -334.58837 0 1024000 -334.58837 -334.58837 0.0067029962 0.0056301256 0.0061495351 0.0083293278 -334.58837 0 1024060 -334.58837 -334.58837 -0.0071316758 -0.0090310301 -0.0091518676 -0.0032121298 -334.58837 0 Loop time of 12.2831 on 1 procs for 416 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.587625191 -334.588365672 -334.588365672 Force two-norm initial, final = 0.542966 1.59204e-05 Force max component initial, final = 0.369635 1.09281e-05 Final line search alpha, max atom move = 1 1.09281e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.779 | 10.779 | 10.779 | 0.0 | 87.76 Neigh | 0.62914 | 0.62914 | 0.62914 | 0.0 | 5.12 Comm | 0.18656 | 0.18656 | 0.18656 | 0.0 | 1.52 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.0012748 | 0.0012748 | 0.0012748 | 0.0 | 0.01 Other | | 0.6868 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45578 ave 45578 max 45578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45578 Ave neighs/atom = 392.914 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024060 -334.551 -334.551 41.174022 -206.52717 103.24349 226.80574 -334.551 0 1024100 -334.5514 -334.5514 -0.36431709 3.0669314 1.8289963 -5.988879 -334.5514 0 1024200 -334.55142 -334.55142 -0.82837217 0.68003769 -1.3807219 -1.7844323 -334.55142 0 1024300 -334.55142 -334.55142 -0.54160528 -0.63921226 -0.39130481 -0.59429877 -334.55142 0 1024400 -334.55142 -334.55142 -0.11274189 -0.093082947 -0.29009169 0.044948976 -334.55142 0 1024500 -334.55142 -334.55142 -0.071614341 -0.030466342 -0.042308599 -0.14206808 -334.55142 0 1024600 -334.55142 -334.55142 -0.11573846 0.018287179 -0.16430982 -0.20119273 -334.55142 0 1024700 -334.55142 -334.55142 -0.0063468137 -0.0074081763 -0.011153625 -0.00047863988 -334.55142 0 1024759 -334.55142 -334.55142 0.025925211 0.00021114408 0.069855567 0.0077089219 -334.55142 0 Loop time of 20.1185 on 1 procs for 699 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.551000985 -334.551418594 -334.551418594 Force two-norm initial, final = 0.395142 8.43827e-05 Force max component initial, final = 0.270863 8.34223e-05 Final line search alpha, max atom move = 1 8.34223e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.976 | 18.976 | 18.976 | 0.0 | 94.32 Neigh | 0.30501 | 0.30501 | 0.30501 | 0.0 | 1.52 Comm | 0.21993 | 0.21993 | 0.21993 | 0.0 | 1.09 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0019894 | 0.0019894 | 0.0019894 | 0.0 | 0.01 Other | | 0.6157 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45590 ave 45590 max 45590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45590 Ave neighs/atom = 393.017 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 : 1024759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024759 -334.52849 -334.52849 14.315044 -143.60405 63.14157 123.40761 -334.52849 0 1024800 -334.52863 -334.52863 4.5511784 8.8794952 -0.24554223 5.0195823 -334.52863 0 1024900 -334.52864 -334.52864 0.27955047 -0.087152394 -0.22077384 1.1465776 -334.52864 0 1025000 -334.52864 -334.52864 -0.49436936 -0.44281077 -0.97538332 -0.064913989 -334.52864 0 1025100 -334.52864 -334.52864 -0.29777389 -0.10340392 -0.59218749 -0.19773025 -334.52864 0 1025200 -334.52864 -334.52864 0.019888125 -0.082440988 0.022576802 0.11952856 -334.52864 0 1025300 -334.52864 -334.52864 -0.001671333 -0.0020478565 -3.7408614e-05 -0.0029287339 -334.52864 0 1025397 -334.52864 -334.52864 8.6887947e-05 9.3603994e-05 0.00023869332 -7.1633477e-05 -334.52864 0 Loop time of 18.1217 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 = -334.528489281 -334.528641021 -334.528641021 Force two-norm initial, final = 0.243689 3.95031e-07 Force max component initial, final = 0.17151 2.85066e-07 Final line search alpha, max atom move = 1 2.85066e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.771 | 16.771 | 16.771 | 0.0 | 92.55 Neigh | 0.10376 | 0.10376 | 0.10376 | 0.0 | 0.57 Comm | 0.46383 | 0.46383 | 0.46383 | 0.0 | 2.56 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.0017197 | 0.0017197 | 0.0017197 | 0.0 | 0.01 Other | | 0.7809 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45594 ave 45594 max 45594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45594 Ave neighs/atom = 393.052 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 : 1025397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025397 -334.5214 -334.5214 8.1166545 -46.378718 14.501507 56.227174 -334.5214 0 1025400 -334.5214 -334.5214 -9.9406832 1.0559321 -41.063863 10.185882 -334.5214 0 1025500 -334.52142 -334.52142 -0.1493902 -0.46861419 -0.89667041 0.917114 -334.52142 0 1025600 -334.52142 -334.52142 -0.12196732 0.48197579 -0.44012924 -0.40774852 -334.52142 0 1025700 -334.52142 -334.52142 0.28209002 0.31319408 0.20193965 0.33113632 -334.52142 0 1025800 -334.52142 -334.52142 0.046409659 -0.095550729 -0.083871311 0.31865102 -334.52142 0 1025900 -334.52142 -334.52142 -0.013762479 -0.015761688 0.008280006 -0.033805755 -334.52142 0 1026000 -334.52142 -334.52142 0.0014573769 -0.001026801 0.003280461 0.0021184706 -334.52142 0 1026100 -334.52142 -334.52142 1.464098e-05 -2.0819313e-06 2.6767613e-05 1.9237258e-05 -334.52142 0 1026197 -334.52142 -334.52142 1.2351399e-07 1.5315089e-07 8.847832e-08 1.2891277e-07 -334.52142 0 Loop time of 22.5565 on 1 procs for 800 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.521399829 -334.521421511 -334.521421511 Force two-norm initial, final = 0.0906202 2.61966e-10 Force max component initial, final = 0.0671551 1.82925e-10 Final line search alpha, max atom move = 1 1.82925e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.124 | 21.124 | 21.124 | 0.0 | 93.65 Neigh | 0.0059347 | 0.0059347 | 0.0059347 | 0.0 | 0.03 Comm | 0.33698 | 0.33698 | 0.33698 | 0.0 | 1.49 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0018995 | 0.0018995 | 0.0018995 | 0.0 | 0.01 Other | | 1.087 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45622 ave 45622 max 45622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45622 Ave neighs/atom = 393.293 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 : 1026197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026197 -334.53023 -334.53023 -22.742032 38.479387 -23.727796 -82.977687 -334.53023 0 1026200 -334.53023 -334.53023 3.8037702 -24.779445 42.194014 -6.0032586 -334.53023 0 1026300 -334.53026 -334.53026 -0.94509837 -2.8203857 -2.8830795 2.86817 -334.53026 0 1026400 -334.53026 -334.53026 0.34673222 0.17147164 0.54976551 0.31895952 -334.53026 0 1026500 -334.53026 -334.53026 0.059784739 0.23520391 -0.04150714 -0.014342551 -334.53026 0 1026600 -334.53026 -334.53026 -0.023979178 -0.036071596 -0.012545161 -0.023320776 -334.53026 0 1026686 -334.53026 -334.53026 0.0012182188 0.015771534 -0.016051377 0.0039345 -334.53026 0 Loop time of 13.9459 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.530225903 -334.530262047 -334.530262047 Force two-norm initial, final = 0.115104 2.77326e-05 Force max component initial, final = 0.099106 1.91709e-05 Final line search alpha, max atom move = 1 1.91709e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.053 | 13.053 | 13.053 | 0.0 | 93.60 Neigh | 0.069028 | 0.069028 | 0.069028 | 0.0 | 0.49 Comm | 0.21198 | 0.21198 | 0.21198 | 0.0 | 1.52 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.01 Other | | 0.6105 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45618 ave 45618 max 45618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45618 Ave neighs/atom = 393.259 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 : 1026686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026686 -334.55434 -334.55434 -35.301394 119.74409 -76.795103 -148.85317 -334.55434 0 1026700 -334.5545 -334.5545 -12.48872 -3.3250559 -10.310698 -23.830406 -334.5545 0 1026800 -334.55453 -334.55453 0.45294884 3.3564164 -1.929288 -0.068281939 -334.55453 0 1026900 -334.55453 -334.55453 -0.32513303 -1.5672719 0.58798106 0.0038917794 -334.55453 0 1027000 -334.55453 -334.55453 -0.23526682 0.27027423 -1.0631949 0.087120191 -334.55453 0 1027100 -334.55453 -334.55453 0.04422259 0.024860772 0.058253391 0.049553606 -334.55453 0 1027200 -334.55453 -334.55453 -0.018283837 -0.0096474333 -0.038021027 -0.0071830492 -334.55453 0 1027300 -334.55453 -334.55453 -0.0062326437 -0.017472478 -0.0068116628 0.0055862096 -334.55453 0 1027400 -334.55453 -334.55453 1.0149046e-05 0.001810339 -0.0012469524 -0.00053293947 -334.55453 0 1027437 -334.55453 -334.55453 5.5827351e-07 9.5729432e-06 -9.0562252e-06 1.1581026e-06 -334.55453 0 Loop time of 21.5402 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 = -334.55434465 -334.55453251 -334.55453251 Force two-norm initial, final = 0.251977 1.58841e-07 Force max component initial, final = 0.17778 3.26183e-08 Final line search alpha, max atom move = 1 3.26183e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.706 | 19.706 | 19.706 | 0.0 | 91.48 Neigh | 0.40519 | 0.40519 | 0.40519 | 0.0 | 1.88 Comm | 0.37361 | 0.37361 | 0.37361 | 0.0 | 1.73 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0018914 | 0.0018914 | 0.0018914 | 0.0 | 0.01 Other | | 1.053 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45662 ave 45662 max 45662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45662 Ave neighs/atom = 393.638 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 : 1027437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027437 -334.59223 -334.59223 -42.266486 214.23594 -108.33909 -232.69631 -334.59223 0 1027500 -334.59266 -334.59266 2.9163328 -2.0698746 9.7834553 1.0354175 -334.59266 0 1027600 -334.59268 -334.59268 0.045104646 -0.036632832 -0.18355159 0.35549836 -334.59268 0 1027700 -334.59268 -334.59268 -0.49882479 -0.38167556 -1.2286674 0.11386861 -334.59268 0 1027800 -334.59268 -334.59268 -0.21946628 0.034364696 -0.54043901 -0.15232451 -334.59268 0 1027900 -334.59268 -334.59268 -0.0084421533 0.017486647 -0.013881278 -0.028931829 -334.59268 0 1028000 -334.59268 -334.59268 -3.4245211e-06 -5.5868781e-06 -3.4998636e-06 -1.1868216e-06 -334.59268 0 1028022 -334.59268 -334.59268 -3.9545258e-06 6.9104134e-06 3.2187788e-06 -2.199277e-05 -334.59268 0 Loop time of 17.0094 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 = -334.592233468 -334.592680151 -334.592680151 Force two-norm initial, final = 0.40803 2.95839e-08 Force max component initial, final = 0.277901 2.62671e-08 Final line search alpha, max atom move = 1 2.62671e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.609 | 15.609 | 15.609 | 0.0 | 91.77 Neigh | 0.41579 | 0.41579 | 0.41579 | 0.0 | 2.44 Comm | 0.21142 | 0.21142 | 0.21142 | 0.0 | 1.24 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.0014596 | 0.0014596 | 0.0014596 | 0.0 | 0.01 Other | | 0.7709 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45676 ave 45676 max 45676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45676 Ave neighs/atom = 393.759 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 : 1028022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028022 -334.641 -334.641 -58.569889 279.6244 -147.34877 -307.98529 -334.641 0 1028100 -334.64174 -334.64174 2.324254 -4.6624186 22.224409 -10.589228 -334.64174 0 1028200 -334.64176 -334.64176 -1.8132227 -1.0854111 -2.3521707 -2.0020862 -334.64176 0 1028300 -334.64176 -334.64176 -1.1831558 -1.8853821 -1.1679152 -0.49617021 -334.64176 0 1028400 -334.64176 -334.64176 -0.54232544 0.49395974 -1.231538 -0.88939804 -334.64176 0 1028500 -334.64176 -334.64176 -0.15731657 -0.2027209 0.0053040128 -0.27453281 -334.64176 0 1028600 -334.64176 -334.64176 -0.087716006 -0.23241935 0.032971196 -0.063699864 -334.64176 0 1028700 -334.64176 -334.64176 -0.03890664 -0.036355354 -0.0031110587 -0.077253507 -334.64176 0 1028736 -334.64176 -334.64176 0.014616925 0.015573251 0.012890954 0.015386569 -334.64176 0 Loop time of 20.5199 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.64099797 -334.641757773 -334.641757773 Force two-norm initial, final = 0.53796 4.22771e-05 Force max component initial, final = 0.367791 1.85912e-05 Final line search alpha, max atom move = 1 1.85912e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.573 | 18.573 | 18.573 | 0.0 | 90.51 Neigh | 0.34166 | 0.34166 | 0.34166 | 0.0 | 1.67 Comm | 0.41964 | 0.41964 | 0.41964 | 0.0 | 2.05 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.017933 | 0.017933 | 0.017933 | 0.0 | 0.09 Other | | 1.167 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45911 ave 45911 max 45911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45911 Ave neighs/atom = 395.784 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 : 1028736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028736 -334.69714 -334.69714 -65.440141 329.3912 -181.8832 -343.82843 -334.69714 0 1028800 -334.69812 -334.69812 -1.4183383 -0.19643629 -3.5126829 -0.54589579 -334.69812 0 1028900 -334.69813 -334.69813 -1.1075667 -0.5439363 -1.0846986 -1.6940651 -334.69813 0 1029000 -334.69814 -334.69814 -0.46716062 0.079314123 -0.52710026 -0.95369572 -334.69814 0 1029100 -334.69814 -334.69814 0.01610999 -0.072632315 -0.16139479 0.28235708 -334.69814 0 1029200 -334.69814 -334.69814 -0.004885423 0.023496461 -0.072904841 0.034752111 -334.69814 0 1029300 -334.69814 -334.69814 -5.9876286e-05 -7.9147043e-05 -0.00028558828 0.00018510646 -334.69814 0 1029400 -334.69814 -334.69814 -8.6867797e-05 -0.00015699333 5.3877236e-05 -0.00015748729 -334.69814 0 1029486 -334.69814 -334.69814 -3.4358655e-08 -4.7214319e-08 -2.2769798e-08 -3.3091848e-08 -334.69814 0 Loop time of 21.5611 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 = -334.697138427 -334.698136094 -334.698136094 Force two-norm initial, final = 0.621013 3.8266e-10 Force max component initial, final = 0.410558 7.62561e-11 Final line search alpha, max atom move = 1 7.62561e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.392 | 19.392 | 19.392 | 0.0 | 89.94 Neigh | 0.53862 | 0.53862 | 0.53862 | 0.0 | 2.50 Comm | 0.26448 | 0.26448 | 0.26448 | 0.0 | 1.23 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0018272 | 0.0018272 | 0.0018272 | 0.0 | 0.01 Other | | 1.363 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45966 ave 45966 max 45966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45966 Ave neighs/atom = 396.259 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029486 -334.75571 -334.75571 -69.643605 360.19325 -213.28341 -355.84065 -334.75571 0 1029500 -334.75664 -334.75664 28.118255 41.252543 -26.183226 69.285447 -334.75664 0 1029600 -334.75681 -334.75681 5.9609277 4.2657349 -12.272276 25.889324 -334.75681 0 1029700 -334.75681 -334.75681 0.28240193 -1.4704272 1.5899121 0.72772087 -334.75681 0 1029800 -334.75681 -334.75681 0.061621257 1.1890139 -0.32495614 -0.67919396 -334.75681 0 1029900 -334.75681 -334.75681 -0.060205263 -0.044969351 0.15399512 -0.28964156 -334.75681 0 1030000 -334.75681 -334.75681 0.022512749 0.017582028 0.043251413 0.0067048069 -334.75681 0 1030053 -334.75681 -334.75681 -0.025787285 -0.041045871 -0.028245274 -0.0080707089 -334.75681 0 Loop time of 16.756 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 = -334.755705116 -334.756810882 -334.756810882 Force two-norm initial, final = 0.66838 6.04886e-05 Force max component initial, final = 0.430056 4.89856e-05 Final line search alpha, max atom move = 1 4.89856e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.301 | 15.301 | 15.301 | 0.0 | 91.32 Neigh | 0.59073 | 0.59073 | 0.59073 | 0.0 | 3.53 Comm | 0.3066 | 0.3066 | 0.3066 | 0.0 | 1.83 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.01 Other | | 0.5556 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45987 ave 45987 max 45987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45987 Ave neighs/atom = 396.44 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030053 -334.8107 -334.8107 -59.806812 381.10735 -228.51551 -332.01228 -334.8107 0 1030100 -334.81164 -334.81164 0.21019111 12.044847 0.22174024 -11.636014 -334.81164 0 1030200 -334.8117 -334.8117 -1.862326 -2.8343052 1.2333801 -3.9860528 -334.8117 0 1030300 -334.8117 -334.8117 -0.13295483 -0.39416431 -0.21870965 0.21400948 -334.8117 0 1030400 -334.8117 -334.8117 -0.0052989499 -5.7752397e-05 -0.0039393078 -0.011899789 -334.8117 0 1030436 -334.8117 -334.8117 -0.0015169766 -0.0023996608 -0.0027832327 0.00063196375 -334.8117 0 Loop time of 11.5041 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 = -334.810698364 -334.811696068 -334.811696068 Force two-norm initial, final = 0.672883 5.64506e-06 Force max component initial, final = 0.454978 3.32321e-06 Final line search alpha, max atom move = 1 3.32321e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8707 | 9.8707 | 9.8707 | 0.0 | 85.80 Neigh | 0.71772 | 0.71772 | 0.71772 | 0.0 | 6.24 Comm | 0.28298 | 0.28298 | 0.28298 | 0.0 | 2.46 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.01 Other | | 0.6315 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46183 ave 46183 max 46183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46183 Ave neighs/atom = 398.129 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 : 1030436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030436 -334.85486 -334.85486 -51.181536 366.75566 -250.56097 -269.73929 -334.85486 0 1030500 -334.85555 -334.85555 -0.95348455 3.7169122 -0.94559512 -5.6317708 -334.85555 0 1030600 -334.85556 -334.85556 0.2436855 0.27404766 0.075243577 0.38176526 -334.85556 0 1030700 -334.85556 -334.85556 -0.15525432 -0.14779757 0.25380683 -0.57177222 -334.85556 0 1030800 -334.85556 -334.85556 -0.0037072971 0.015529441 -0.034452278 0.0078009454 -334.85556 0 1030900 -334.85556 -334.85556 -0.02595986 -0.032394925 -0.024392804 -0.021091851 -334.85556 0 1031000 -334.85556 -334.85556 0.0042055691 -0.0024859176 -0.0005289034 0.015631528 -334.85556 0 1031100 -334.85556 -334.85556 0.0049545391 0.0069839352 0.0075951378 0.00028454428 -334.85556 0 1031200 -334.85556 -334.85556 0.00031096587 0.00019338703 0.00022812009 0.00051139049 -334.85556 0 1031300 -334.85556 -334.85556 -6.582655e-08 -7.4331015e-08 -7.4620638e-08 -4.8527998e-08 -334.85556 0 1031322 -334.85556 -334.85556 1.8082214e-08 3.8801205e-09 8.0392082e-09 4.2327314e-08 -334.85556 0 Loop time of 25.1655 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 = -334.854855347 -334.855559723 -334.855559723 Force two-norm initial, final = 0.627801 5.88573e-11 Force max component initial, final = 0.437806 5.05325e-11 Final line search alpha, max atom move = 1 5.05325e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.058 | 23.058 | 23.058 | 0.0 | 91.63 Neigh | 0.31921 | 0.31921 | 0.31921 | 0.0 | 1.27 Comm | 0.55765 | 0.55765 | 0.55765 | 0.0 | 2.22 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.00 Modify | 0.0022588 | 0.0022588 | 0.0022588 | 0.0 | 0.01 Other | | 1.228 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46211 ave 46211 max 46211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46211 Ave neighs/atom = 398.371 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 : 1031322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031322 -334.88094 -334.88094 -34.008348 328.21089 -263.11101 -167.12493 -334.88094 0 1031400 -334.88126 -334.88126 4.5942329 13.372985 1.1761582 -0.7664443 -334.88126 0 1031500 -334.88127 -334.88127 -0.09232521 0.14993197 -0.27884049 -0.14806711 -334.88127 0 1031600 -334.88127 -334.88127 0.016359804 -0.04884616 0.043626381 0.05429919 -334.88127 0 1031669 -334.88127 -334.88127 0.00099005118 0.003016803 0.0019629308 -0.0020095802 -334.88127 0 Loop time of 10.094 on 1 procs for 347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.880936372 -334.881267726 -334.881267726 Force two-norm initial, final = 0.543476 7.008e-06 Force max component initial, final = 0.391766 3.5996e-06 Final line search alpha, max atom move = 1 3.5996e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9967 | 8.9967 | 8.9967 | 0.0 | 89.13 Neigh | 0.40636 | 0.40636 | 0.40636 | 0.0 | 4.03 Comm | 0.24696 | 0.24696 | 0.24696 | 0.0 | 2.45 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.01 Other | | 0.443 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46227 ave 46227 max 46227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46227 Ave neighs/atom = 398.509 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 : 1031669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031669 -334.88279 -334.88279 -18.627339 261.92942 -271.02252 -46.788922 -334.88279 0 1031700 -334.88289 -334.88289 -0.64959775 -1.9730239 -0.036616548 0.060847203 -334.88289 0 1031800 -334.88289 -334.88289 -0.077066333 -0.13558481 -0.37604499 0.2804308 -334.88289 0 1031900 -334.88289 -334.88289 -0.17205571 -0.26506993 -0.019202517 -0.23189467 -334.88289 0 1032000 -334.88289 -334.88289 -0.026105789 -0.02612674 -0.033497131 -0.018693496 -334.88289 0 1032100 -334.88289 -334.88289 -0.00083781218 -0.00038398171 -0.000296366 -0.0018330888 -334.88289 0 1032200 -334.88289 -334.88289 -2.6440516e-07 -0.00021300071 -5.7834066e-05 0.00027004156 -334.88289 0 1032217 -334.88289 -334.88289 2.9558049e-06 3.7166848e-06 5.4333158e-06 -2.8258591e-07 -334.88289 0 Loop time of 15.5422 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 = -334.882788222 -334.882893544 -334.882893544 Force two-norm initial, final = 0.453649 3.30517e-08 Force max component initial, final = 0.323488 6.53954e-09 Final line search alpha, max atom move = 1 6.53954e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.276 | 14.276 | 14.276 | 0.0 | 91.85 Neigh | 0.13131 | 0.13131 | 0.13131 | 0.0 | 0.84 Comm | 0.30093 | 0.30093 | 0.30093 | 0.0 | 1.94 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.021866 | 0.021866 | 0.021866 | 0.0 | 0.14 Other | | 0.8117 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46227 ave 46227 max 46227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46227 Ave neighs/atom = 398.509 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032217 -334.85611 -334.85611 32.921302 175.87129 -240.54046 163.43308 -334.85611 0 1032300 -334.85639 -334.85639 -0.6029152 -1.2670644 -2.8035567 2.2618755 -334.85639 0 1032400 -334.85639 -334.85639 0.10397659 -0.23156653 0.36061772 0.18287857 -334.85639 0 1032500 -334.85639 -334.85639 0.12510723 0.033026068 0.2436124 0.098683224 -334.85639 0 1032600 -334.85639 -334.85639 0.0042554271 0.016240391 -0.020728878 0.017254768 -334.85639 0 1032700 -334.85639 -334.85639 -6.7383665e-05 0.00072022808 -0.0002445691 -0.00067780998 -334.85639 0 1032800 -334.85639 -334.85639 2.2732202e-06 -2.3107095e-05 6.2387483e-06 2.3688007e-05 -334.85639 0 1032856 -334.85639 -334.85639 6.0601933e-07 8.6847181e-07 2.1247585e-06 -1.1751724e-06 -334.85639 0 Loop time of 18.256 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 = -334.856108585 -334.856387187 -334.856387187 Force two-norm initial, final = 0.410295 5.9253e-09 Force max component initial, final = 0.287098 2.5367e-09 Final line search alpha, max atom move = 1 2.5367e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.073 | 17.073 | 17.073 | 0.0 | 93.52 Neigh | 0.16899 | 0.16899 | 0.16899 | 0.0 | 0.93 Comm | 0.3304 | 0.3304 | 0.3304 | 0.0 | 1.81 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 0.01 Other | | 0.6813 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46204 ave 46204 max 46204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46204 Ave neighs/atom = 398.31 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 : 1032856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032856 -334.79987 -334.79987 60.334885 68.059836 -219.13017 332.07499 -334.79987 0 1032900 -334.8008 -334.8008 1.4563163 19.38075 -13.570269 -1.4415314 -334.8008 0 1033000 -334.80084 -334.80084 1.0075514 0.34367464 0.94589032 1.7330892 -334.80084 0 1033100 -334.80085 -334.80085 0.72711282 2.696604 0.33057716 -0.84584275 -334.80085 0 1033200 -334.80085 -334.80085 0.037076516 0.057578186 0.015661904 0.037989458 -334.80085 0 1033300 -334.80085 -334.80085 -9.6768791e-06 -5.3105301e-05 -2.6014933e-05 5.0089597e-05 -334.80085 0 1033369 -334.80085 -334.80085 0.00011859621 9.2141482e-05 0.00011561211 0.00014803503 -334.80085 0 Loop time of 15.0042 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 = -334.799871258 -334.800845075 -334.800845075 Force two-norm initial, final = 0.498042 2.50379e-07 Force max component initial, final = 0.396367 1.76673e-07 Final line search alpha, max atom move = 1 1.76673e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.6 | 13.6 | 13.6 | 0.0 | 90.64 Neigh | 0.45599 | 0.45599 | 0.45599 | 0.0 | 3.04 Comm | 0.37636 | 0.37636 | 0.37636 | 0.0 | 2.51 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.01 Other | | 0.5702 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46194 ave 46194 max 46194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46194 Ave neighs/atom = 398.224 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 : 1033369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033369 -334.71627 -334.71627 93.288313 -44.492783 -184.4989 508.85662 -334.71627 0 1033400 -334.71823 -334.71823 15.133533 15.256433 24.522194 5.621971 -334.71823 0 1033500 -334.71838 -334.71838 -2.8064155 -3.747329 -3.0607108 -1.6112066 -334.71838 0 1033600 -334.71838 -334.71838 -1.7951368 -1.7544551 -3.9664832 0.33552788 -334.71838 0 1033700 -334.71838 -334.71838 -1.1200462 -1.7661999 -1.2005771 -0.39336168 -334.71838 0 1033800 -334.71838 -334.71838 -0.56097015 -0.27077054 -0.48391489 -0.92822502 -334.71838 0 1033900 -334.71838 -334.71838 -0.17054704 -0.2937239 -0.32308809 0.10517086 -334.71838 0 1034000 -334.71838 -334.71838 0.064672803 0.026153141 -0.027576422 0.19544169 -334.71838 0 1034100 -334.71838 -334.71838 -0.052962083 -0.16015234 0.012167372 -0.010901283 -334.71838 0 1034200 -334.71838 -334.71838 0.00031942432 0.001690808 0.0022322441 -0.0029647792 -334.71838 0 1034300 -334.71838 -334.71838 4.3623589e-07 2.7018495e-05 1.0592094e-05 -3.6301881e-05 -334.71838 0 1034400 -334.71838 -334.71838 -2.1986815e-05 -9.6668639e-06 -3.6234598e-05 -2.0058983e-05 -334.71838 0 1034500 -334.71838 -334.71838 4.2740269e-08 2.0615435e-08 -1.0965175e-08 1.1857055e-07 -334.71838 0 1034510 -334.71838 -334.71838 -7.3724991e-09 -4.4370549e-09 -1.8860148e-08 1.1797056e-09 -334.71838 0 Loop time of 32.6786 on 1 procs for 1141 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.716267504 -334.718384658 -334.718384658 Force two-norm initial, final = 0.675154 4.50094e-11 Force max component initial, final = 0.607429 2.25195e-11 Final line search alpha, max atom move = 1 2.25195e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.039 | 30.039 | 30.039 | 0.0 | 91.92 Neigh | 0.74695 | 0.74695 | 0.74695 | 0.0 | 2.29 Comm | 0.5172 | 0.5172 | 0.5172 | 0.0 | 1.58 Output | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.00 Modify | 0.064044 | 0.064044 | 0.064044 | 0.0 | 0.20 Other | | 1.311 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46182 ave 46182 max 46182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46182 Ave neighs/atom = 398.121 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034510 -334.61077 -334.61077 125.82523 -134.36452 -149.42661 661.26681 -334.61077 0 1034600 -334.61417 -334.61417 -9.1202175 13.42976 -7.2260238 -33.564389 -334.61417 0 1034700 -334.6142 -334.6142 1.3500101 5.3134976 -5.548404 4.2849367 -334.6142 0 1034800 -334.6142 -334.6142 -0.14829222 -0.50151007 0.041585163 0.01504824 -334.6142 0 1034900 -334.6142 -334.6142 -0.009454187 -0.12618368 0.15624501 -0.058423888 -334.6142 0 1035000 -334.6142 -334.6142 0.0025807775 -0.0080727869 0.0034136471 0.012401472 -334.6142 0 1035100 -334.6142 -334.6142 0.0002390766 0.00027050157 0.00077227415 -0.00032554592 -334.6142 0 1035200 -334.6142 -334.6142 -2.5070409e-06 -3.4297932e-06 -1.714105e-06 -2.3772246e-06 -334.6142 0 1035228 -334.6142 -334.6142 5.5169704e-07 -1.3104826e-06 3.5512234e-06 -5.8564975e-07 -334.6142 0 Loop time of 20.7513 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 = -334.610772947 -334.614199625 -334.614199625 Force two-norm initial, final = 0.859465 4.58802e-09 Force max component initial, final = 0.789478 4.24085e-09 Final line search alpha, max atom move = 1 4.24085e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.558 | 18.558 | 18.558 | 0.0 | 89.43 Neigh | 0.62655 | 0.62655 | 0.62655 | 0.0 | 3.02 Comm | 0.37201 | 0.37201 | 0.37201 | 0.0 | 1.79 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.022229 | 0.022229 | 0.022229 | 0.0 | 0.11 Other | | 1.172 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46140 ave 46140 max 46140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46140 Ave neighs/atom = 397.759 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 : 1035228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035228 -334.49078 -334.49078 158.52346 -202.92572 -111.75645 790.25255 -334.49078 0 1035300 -334.49509 -334.49509 -73.710943 -14.859558 -106.70489 -99.56838 -334.49509 0 1035400 -334.49525 -334.49525 -4.0406984 -5.7498393 -2.4139842 -3.9582718 -334.49525 0 1035500 -334.49525 -334.49525 -0.049942879 -0.24288066 0.055375137 0.037676891 -334.49525 0 1035600 -334.49525 -334.49525 0.00036226359 0.03607205 0.13771062 -0.17269588 -334.49525 0 1035694 -334.49525 -334.49525 -0.00039556081 -0.0027467398 0.0016312832 -7.1225813e-05 -334.49525 0 Loop time of 13.9635 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 = -334.490779665 -334.495250386 -334.495250386 Force two-norm initial, final = 1.02176 3.84922e-06 Force max component initial, final = 0.94367 3.28148e-06 Final line search alpha, max atom move = 1 3.28148e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.778 | 11.778 | 11.778 | 0.0 | 84.35 Neigh | 0.96921 | 0.96921 | 0.96921 | 0.0 | 6.94 Comm | 0.41265 | 0.41265 | 0.41265 | 0.0 | 2.96 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.021641 | 0.021641 | 0.021641 | 0.0 | 0.15 Other | | 0.7813 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46288 ave 46288 max 46288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46288 Ave neighs/atom = 399.034 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 : 1035694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035694 -334.36389 -334.36389 169.73299 -272.20201 -85.386187 866.78716 -334.36389 0 1035700 -334.36722 -334.36722 3.5526621 -21.991421 33.737046 -1.0876389 -334.36722 0 1035800 -334.36895 -334.36895 14.39256 -0.05774161 1.3842349 41.851186 -334.36895 0 1035900 -334.36899 -334.36899 1.500847 -0.14083859 2.8099177 1.8334619 -334.36899 0 1036000 -334.36899 -334.36899 0.025432881 0.29660423 -0.11621319 -0.10409239 -334.36899 0 1036100 -334.36899 -334.36899 7.1387641e-06 -0.0025157158 0.0016369934 0.00090013862 -334.36899 0 1036200 -334.36899 -334.36899 0.00091548324 0.0011734373 0.00086355283 0.00070945963 -334.36899 0 1036246 -334.36899 -334.36899 2.7542055e-05 0.0001422016 -5.4424819e-05 -5.1506185e-06 -334.36899 0 Loop time of 16.3354 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 = -334.363886913 -334.368989143 -334.368989143 Force two-norm initial, final = 1.12957 1.9042e-07 Force max component initial, final = 1.03531 1.69939e-07 Final line search alpha, max atom move = 1 1.69939e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.791 | 14.791 | 14.791 | 0.0 | 90.55 Neigh | 0.59351 | 0.59351 | 0.59351 | 0.0 | 3.63 Comm | 0.26523 | 0.26523 | 0.26523 | 0.0 | 1.62 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.001507 | 0.001507 | 0.001507 | 0.0 | 0.01 Other | | 0.6834 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46282 ave 46282 max 46282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46282 Ave neighs/atom = 398.983 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 : 1036246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036246 -334.23742 -334.23742 171.21014 -298.53844 -59.812846 871.98172 -334.23742 0 1036300 -334.24227 -334.24227 18.503209 11.946222 29.634717 13.928689 -334.24227 0 1036400 -334.2425 -334.2425 -5.5724053 -9.1405027 -10.867923 3.2912092 -334.2425 0 1036500 -334.24251 -334.24251 4.3385609 6.0137013 2.9184103 4.083571 -334.24251 0 1036600 -334.24252 -334.24252 -1.1932975 -8.4122464 6.9932357 -2.1608819 -334.24252 0 1036700 -334.24252 -334.24252 -0.10758116 -0.5371864 0.16079757 0.053645361 -334.24252 0 1036800 -334.24252 -334.24252 -0.0069229727 0.0057115095 -0.0045958947 -0.021884533 -334.24252 0 1036900 -334.24252 -334.24252 -0.0034605081 -0.0022432743 -0.0048992902 -0.0032389599 -334.24252 0 1036915 -334.24252 -334.24252 0.0021829469 0.0026175779 0.0015634442 0.0023678186 -334.24252 0 Loop time of 20.5478 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 = -334.237417859 -334.242519524 -334.242519524 Force two-norm initial, final = 1.14331 6.62153e-06 Force max component initial, final = 1.04179 3.12903e-06 Final line search alpha, max atom move = 1 3.12903e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.034 | 17.034 | 17.034 | 0.0 | 82.90 Neigh | 1.8834 | 1.8834 | 1.8834 | 0.0 | 9.17 Comm | 0.52945 | 0.52945 | 0.52945 | 0.0 | 2.58 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.0018489 | 0.0018489 | 0.0018489 | 0.0 | 0.01 Other | | 1.099 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46240 ave 46240 max 46240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46240 Ave neighs/atom = 398.621 Neighbor list builds = 184 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036915 -334.28049 -334.28049 -41.629349 7.9402956 111.39374 -244.22208 -334.28049 0 1037000 -334.28091 -334.28091 -3.0259627 2.5820237 -8.0205911 -3.6393208 -334.28091 0 1037100 -334.28092 -334.28092 1.0746933 0.90851779 1.1675101 1.1480521 -334.28092 0 1037200 -334.28092 -334.28092 -0.09399776 -0.2226267 0.060377506 -0.11974409 -334.28092 0 1037277 -334.28092 -334.28092 -0.035621776 -0.10418001 -0.048339599 0.045654279 -334.28092 0 Loop time of 10.6744 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.28048795 -334.280921426 -334.280921426 Force two-norm initial, final = 0.33229 0.000149443 Force max component initial, final = 0.291864 0.000124495 Final line search alpha, max atom move = 1 0.000124495 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4124 | 9.4124 | 9.4124 | 0.0 | 88.18 Neigh | 0.43356 | 0.43356 | 0.43356 | 0.0 | 4.06 Comm | 0.31908 | 0.31908 | 0.31908 | 0.0 | 2.99 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.01 Other | | 0.5083 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46212 ave 46212 max 46212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46212 Ave neighs/atom = 398.379 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 : 1037277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037277 -334.15966 -334.15966 160.43864 -302.86121 -26.498728 810.67585 -334.15966 0 1037300 -334.16358 -334.16358 -6.5556321 17.454194 -18.769484 -18.351607 -334.16358 0 1037400 -334.16402 -334.16402 9.9535783 18.544667 -22.113508 33.429575 -334.16402 0 1037500 -334.16404 -334.16404 -0.67688904 -0.30700526 0.45572768 -2.1793895 -334.16404 0 1037600 -334.16404 -334.16404 1.4901011 1.239237 0.83679492 2.3942714 -334.16404 0 1037700 -334.16404 -334.16404 -0.059121466 -0.086212168 0.32096174 -0.41211397 -334.16404 0 1037800 -334.16404 -334.16404 0.00072399268 -0.00045216828 0.0010912048 0.0015329415 -334.16404 0 1037900 -334.16404 -334.16404 -7.4205696e-05 -0.00010439914 -5.0168352e-05 -6.8049592e-05 -334.16404 0 1038000 -334.16404 -334.16404 -5.3677807e-09 2.7929041e-07 -1.9913332e-07 -9.6260434e-08 -334.16404 0 1038100 -334.16404 -334.16404 4.9702522e-09 4.378862e-09 1.2238404e-08 -1.7065097e-09 -334.16404 0 1038122 -334.16404 -334.16404 -1.2637702e-09 -1.8259064e-09 -6.5933357e-09 4.6279317e-09 -334.16404 0 Loop time of 24.5262 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.159657446 -334.164038845 -334.164038845 Force two-norm initial, final = 1.07115 1.19353e-11 Force max component initial, final = 0.968751 7.88053e-12 Final line search alpha, max atom move = 1 7.88053e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.723 | 21.723 | 21.723 | 0.0 | 88.57 Neigh | 0.68149 | 0.68149 | 0.68149 | 0.0 | 2.78 Comm | 0.53239 | 0.53239 | 0.53239 | 0.0 | 2.17 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.0024331 | 0.0024331 | 0.0024331 | 0.0 | 0.01 Other | | 1.586 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46144 ave 46144 max 46144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46144 Ave neighs/atom = 397.793 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 : 1038122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038122 -334.05313 -334.05313 143.10929 -307.07839 -19.044678 755.45094 -334.05313 0 1038200 -334.05674 -334.05674 9.4996699 5.805779 11.869501 10.82373 -334.05674 0 1038300 -334.05678 -334.05678 -0.91561562 -0.046680992 -2.0132419 -0.68692392 -334.05678 0 1038400 -334.05678 -334.05678 -0.026379847 -0.29680443 0.58195708 -0.3642922 -334.05678 0 1038500 -334.05678 -334.05678 -0.28626887 -0.13021895 -0.50213018 -0.22645749 -334.05678 0 1038600 -334.05678 -334.05678 0.070814596 0.053765875 0.11473923 0.043938682 -334.05678 0 1038700 -334.05678 -334.05678 0.00012134758 6.7158846e-05 0.00013871105 0.00015817285 -334.05678 0 1038800 -334.05678 -334.05678 2.737401e-06 1.2541497e-05 -1.783638e-05 1.3507085e-05 -334.05678 0 Loop time of 19.5342 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 = -334.053133935 -334.056781319 -334.056781319 Force two-norm initial, final = 1.00786 4.00788e-08 Force max component initial, final = 0.903009 2.13237e-08 Final line search alpha, max atom move = 1 2.13237e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.655 | 17.655 | 17.655 | 0.0 | 90.38 Neigh | 0.51412 | 0.51412 | 0.51412 | 0.0 | 2.63 Comm | 0.43434 | 0.43434 | 0.43434 | 0.0 | 2.22 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.01812 | 0.01812 | 0.01812 | 0.0 | 0.09 Other | | 0.9121 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46085 ave 46085 max 46085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46085 Ave neighs/atom = 397.284 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 : 1038800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038800 -333.96002 -333.96002 134.64898 -272.92586 -4.8977607 681.77057 -333.96002 0 1038900 -333.96286 -333.96286 0.63895172 6.6283927 -3.7762719 -0.93526568 -333.96286 0 1039000 -333.96288 -333.96288 0.69619874 4.3825769 -3.3790775 1.0850968 -333.96288 0 1039100 -333.96288 -333.96288 -0.85451029 0.077021416 -3.1181031 0.47755083 -333.96288 0 1039200 -333.96288 -333.96288 -0.27237068 -0.41451181 -0.23436766 -0.16823257 -333.96288 0 1039300 -333.96288 -333.96288 0.00047524699 0.0051005301 0.0011862451 -0.0048610342 -333.96288 0 1039334 -333.96288 -333.96288 -0.0010736023 -0.0013540455 -0.0022154186 0.0003486572 -333.96288 0 Loop time of 15.657 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.960017201 -333.962878968 -333.962878968 Force two-norm initial, final = 0.906084 5.46886e-06 Force max component initial, final = 0.81513 2.64919e-06 Final line search alpha, max atom move = 1 2.64919e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.767 | 13.767 | 13.767 | 0.0 | 87.93 Neigh | 0.79616 | 0.79616 | 0.79616 | 0.0 | 5.08 Comm | 0.3964 | 0.3964 | 0.3964 | 0.0 | 2.53 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0014467 | 0.0014467 | 0.0014467 | 0.0 | 0.01 Other | | 0.6954 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46053 ave 46053 max 46053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46053 Ave neighs/atom = 397.009 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 : 1039334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039334 -333.8833 -333.8833 102.93343 -236.6202 0.075672978 545.34482 -333.8833 0 1039400 -333.88515 -333.88515 11.473724 1.2492694 26.185984 6.9859187 -333.88515 0 1039500 -333.8852 -333.8852 -3.0851232 -5.2264114 -2.9595348 -1.0694235 -333.8852 0 1039600 -333.8852 -333.8852 0.31847013 -1.9572589 3.0273262 -0.11465694 -333.8852 0 1039700 -333.8852 -333.8852 1.3340519 1.9312485 0.85738901 1.2135183 -333.8852 0 1039800 -333.88521 -333.88521 0.086110776 0.14475792 0.12858986 -0.015015449 -333.88521 0 1039900 -333.88521 -333.88521 -0.0020331714 0.001335812 -0.0033450916 -0.0040902345 -333.88521 0 1040000 -333.88521 -333.88521 -0.00085408207 -0.0023252519 -0.00027669615 3.9701857e-05 -333.88521 0 1040100 -333.88521 -333.88521 5.8330109e-07 6.5709522e-07 6.5445112e-07 4.3835694e-07 -333.88521 0 1040150 -333.88521 -333.88521 1.3254843e-08 2.1364169e-08 2.6696192e-08 -8.295833e-09 -333.88521 0 Loop time of 23.6968 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 = -333.883304801 -333.885205015 -333.885205015 Force two-norm initial, final = 0.73444 7.08488e-11 Force max component initial, final = 0.652168 3.19292e-11 Final line search alpha, max atom move = 1 3.19292e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.964 | 20.964 | 20.964 | 0.0 | 88.47 Neigh | 0.78355 | 0.78355 | 0.78355 | 0.0 | 3.31 Comm | 0.74135 | 0.74135 | 0.74135 | 0.0 | 3.13 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0022812 | 0.0022812 | 0.0022812 | 0.0 | 0.01 Other | | 1.206 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46024 ave 46024 max 46024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46024 Ave neighs/atom = 396.759 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 : 1040150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040150 -333.82469 -333.82469 82.147501 -188.83075 7.4816918 427.79157 -333.82469 0 1040200 -333.82579 -333.82579 5.2951169 19.416422 -2.4829537 -1.0481181 -333.82579 0 1040300 -333.82582 -333.82582 -0.34010512 4.0432122 -6.9748465 1.9113189 -333.82582 0 1040400 -333.82582 -333.82582 -0.37347631 -1.4833861 0.21085213 0.15210508 -333.82582 0 1040500 -333.82582 -333.82582 -0.16239497 0.025855179 -0.27005182 -0.24298826 -333.82582 0 1040554 -333.82582 -333.82582 0.0042046725 -0.015275213 -0.0028778646 0.030767095 -333.82582 0 Loop time of 11.9308 on 1 procs for 404 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.824690293 -333.825821678 -333.825821678 Force two-norm initial, final = 0.576962 5.49738e-05 Force max component initial, final = 0.511681 3.67979e-05 Final line search alpha, max atom move = 1 3.67979e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.594 | 10.594 | 10.594 | 0.0 | 88.80 Neigh | 0.5249 | 0.5249 | 0.5249 | 0.0 | 4.40 Comm | 0.2751 | 0.2751 | 0.2751 | 0.0 | 2.31 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.01 Other | | 0.535 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46028 ave 46028 max 46028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46028 Ave neighs/atom = 396.793 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 : 1040554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040554 -333.7855 -333.7855 51.098707 -131.46701 4.1530912 280.61003 -333.7855 0 1040600 -333.78598 -333.78598 0.86163254 -7.024482 8.0608683 1.5485114 -333.78598 0 1040700 -333.786 -333.786 2.697102 6.3022095 -1.7850203 3.5741166 -333.786 0 1040800 -333.786 -333.786 0.12207968 0.18331376 0.021352971 0.16157231 -333.786 0 1040900 -333.786 -333.786 0.02275248 0.012007511 0.048347416 0.0079025126 -333.786 0 1041000 -333.786 -333.786 1.6719723e-05 8.0229896e-06 1.0187823e-05 3.1948356e-05 -333.786 0 1041054 -333.786 -333.786 2.3617662e-06 6.4738462e-07 1.2581588e-06 5.1797551e-06 -333.786 0 Loop time of 14.4983 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 = -333.785504416 -333.786004867 -333.786004867 Force two-norm initial, final = 0.382542 6.50739e-09 Force max component initial, final = 0.335686 6.19609e-09 Final line search alpha, max atom move = 1 6.19609e-09 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.903 | 12.903 | 12.903 | 0.0 | 89.00 Neigh | 0.4058 | 0.4058 | 0.4058 | 0.0 | 2.80 Comm | 0.24071 | 0.24071 | 0.24071 | 0.0 | 1.66 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0013928 | 0.0013928 | 0.0013928 | 0.0 | 0.01 Other | | 0.9472 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45876 ave 45876 max 45876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45876 Ave neighs/atom = 395.483 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 : 1041054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041054 -333.7665 -333.7665 27.498182 -59.081653 3.9286893 137.64751 -333.7665 0 1041100 -333.76662 -333.76662 2.0243319 -1.0614222 10.233606 -3.0991885 -333.76662 0 1041200 -333.76663 -333.76663 -1.7552406 -0.7449472 -1.0323383 -3.4884363 -333.76663 0 1041300 -333.76663 -333.76663 -0.060203437 0.83027783 -0.77144828 -0.23943987 -333.76663 0 1041380 -333.76663 -333.76663 -0.001620436 -0.013369582 -0.012555296 0.021063571 -333.76663 0 Loop time of 9.28542 on 1 procs for 326 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.766501524 -333.766628744 -333.766628744 Force two-norm initial, final = 0.185399 4.18231e-05 Force max component initial, final = 0.164679 2.51996e-05 Final line search alpha, max atom move = 1 2.51996e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5828 | 8.5828 | 8.5828 | 0.0 | 92.43 Neigh | 0.10091 | 0.10091 | 0.10091 | 0.0 | 1.09 Comm | 0.16608 | 0.16608 | 0.16608 | 0.0 | 1.79 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.01 Other | | 0.4346 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45880 ave 45880 max 45880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45880 Ave neighs/atom = 395.517 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 : 1041380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041380 -333.76812 -333.76812 -3.4467181 3.7391907 2.607738 -16.687083 -333.76812 0 1041400 -333.76813 -333.76813 0.22081938 -2.6034597 0.67737077 2.5885471 -333.76813 0 1041500 -333.76813 -333.76813 -0.15888357 -0.36981428 -0.28872569 0.18188925 -333.76813 0 1041600 -333.76813 -333.76813 -0.06676441 -0.16317646 -0.029573739 -0.0075430271 -333.76813 0 1041700 -333.76813 -333.76813 -0.46078583 -0.51017616 -0.82543113 -0.046750194 -333.76813 0 1041800 -333.76813 -333.76813 -0.010535928 0.019610045 -0.018198482 -0.033019347 -333.76813 0 1041873 -333.76813 -333.76813 0.00023317537 0.0021252488 -0.0010180876 -0.00040763511 -333.76813 0 Loop time of 13.8961 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 = -333.768118699 -333.768131509 -333.768131509 Force two-norm initial, final = 0.0251582 3.82649e-06 Force max component initial, final = 0.0199651 2.54271e-06 Final line search alpha, max atom move = 1 2.54271e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.96 | 12.96 | 12.96 | 0.0 | 93.27 Neigh | 0.0058768 | 0.0058768 | 0.0058768 | 0.0 | 0.04 Comm | 0.29622 | 0.29622 | 0.29622 | 0.0 | 2.13 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.021648 | 0.021648 | 0.021648 | 0.0 | 0.16 Other | | 0.6117 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45888 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45888 Ave neighs/atom = 395.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041873 -333.79034 -333.79034 -34.098556 62.797704 -2.2239929 -162.86938 -333.79034 0 1041900 -333.79049 -333.79049 -6.616697 -16.943606 -7.8575522 4.9510674 -333.79049 0 1042000 -333.79051 -333.79051 -3.1795673 -4.3718918 -0.66046202 -4.506348 -333.79051 0 1042100 -333.79051 -333.79051 -1.0314802 -1.6773241 -0.40658477 -1.0105316 -333.79051 0 1042200 -333.79051 -333.79051 -0.020037487 0.17251907 -0.052505144 -0.18012638 -333.79051 0 1042300 -333.79051 -333.79051 0.012794127 0.018989647 0.0011454782 0.018247256 -333.79051 0 1042400 -333.79051 -333.79051 0.0057893901 0.014455755 0.0068953608 -0.0039829451 -333.79051 0 1042410 -333.79051 -333.79051 0.009445763 0.0099167223 0.010072254 0.0083483133 -333.79051 0 Loop time of 15.4645 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 = -333.790335786 -333.790507101 -333.790507101 Force two-norm initial, final = 0.215743 2.21687e-05 Force max component initial, final = 0.194862 1.20502e-05 Final line search alpha, max atom move = 1 1.20502e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.966 | 13.966 | 13.966 | 0.0 | 90.31 Neigh | 0.30137 | 0.30137 | 0.30137 | 0.0 | 1.95 Comm | 0.34497 | 0.34497 | 0.34497 | 0.0 | 2.23 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.01 Other | | 0.851 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45936 ave 45936 max 45936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45936 Ave neighs/atom = 396 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 : 1042410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042410 -333.83279 -333.83279 -60.50334 124.31807 -5.2906952 -300.53739 -333.83279 0 1042500 -333.83337 -333.83337 2.5686074 2.3988533 -0.43121484 5.7381836 -333.83337 0 1042600 -333.83337 -333.83337 1.1104845 0.21514777 1.2452265 1.8710792 -333.83337 0 1042700 -333.83337 -333.83337 1.0292744 1.3859203 0.29668329 1.4052196 -333.83337 0 1042800 -333.83337 -333.83337 -0.57686479 -0.97124727 -0.62733619 -0.13201092 -333.83337 0 1042900 -333.83337 -333.83337 0.0022592543 0.00097452875 -0.013436015 0.019239249 -333.83337 0 1042933 -333.83337 -333.83337 -0.00096341696 -0.00082288154 0.0010070345 -0.0030744038 -333.83337 0 Loop time of 15.0593 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.832793805 -333.833373254 -333.833373254 Force two-norm initial, final = 0.40165 6.84772e-06 Force max component initial, final = 0.35955 3.67825e-06 Final line search alpha, max atom move = 1 3.67825e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.725 | 13.725 | 13.725 | 0.0 | 91.14 Neigh | 0.23552 | 0.23552 | 0.23552 | 0.0 | 1.56 Comm | 0.24996 | 0.24996 | 0.24996 | 0.0 | 1.66 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0013361 | 0.0013361 | 0.0013361 | 0.0 | 0.01 Other | | 0.847 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45981 ave 45981 max 45981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45981 Ave neighs/atom = 396.388 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 : 1042933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042933 -333.8944 -333.8944 -79.494439 189.17371 0.28247187 -427.9395 -333.8944 0 1043000 -333.89557 -333.89557 0.056958976 2.838266 1.4138594 -4.0812485 -333.89557 0 1043100 -333.89559 -333.89559 1.598666 2.2587832 1.1597296 1.3774852 -333.89559 0 1043200 -333.89559 -333.89559 0.80849613 0.52735289 -1.0513818 2.9495173 -333.89559 0 1043300 -333.89559 -333.89559 -0.08807254 -0.055557047 -0.12861795 -0.080042622 -333.89559 0 1043400 -333.89559 -333.89559 0.00050879529 0.0012422909 0.0013436041 -0.0010595092 -333.89559 0 1043500 -333.89559 -333.89559 0.00016113449 7.0507143e-05 0.00024069 0.00017220633 -333.89559 0 1043600 -333.89559 -333.89559 9.5177997e-05 0.00018748592 -4.2002747e-05 0.00014005081 -333.89559 0 1043667 -333.89559 -333.89559 2.3863949e-05 2.2075572e-05 2.7420548e-05 2.2095725e-05 -333.89559 0 Loop time of 21.1396 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 = -333.894395053 -333.895591033 -333.895591033 Force two-norm initial, final = 0.577529 4.98671e-08 Force max component initial, final = 0.511913 3.27982e-08 Final line search alpha, max atom move = 1 3.27982e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.309 | 19.309 | 19.309 | 0.0 | 91.34 Neigh | 0.37128 | 0.37128 | 0.37128 | 0.0 | 1.76 Comm | 0.28477 | 0.28477 | 0.28477 | 0.0 | 1.35 Output | 0.020636 | 0.020636 | 0.020636 | 0.0 | 0.10 Modify | 0.022154 | 0.022154 | 0.022154 | 0.0 | 0.10 Other | | 1.132 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46094 ave 46094 max 46094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46094 Ave neighs/atom = 397.362 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 : 1043667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043667 -333.97387 -333.97387 -106.82 225.88961 1.7479655 -548.09757 -333.97387 0 1043700 -333.97567 -333.97567 -69.651472 -95.247111 -33.501335 -80.205971 -333.97567 0 1043800 -333.97586 -333.97586 0.84462466 -0.90726627 -0.25628306 3.6974233 -333.97586 0 1043900 -333.97586 -333.97586 0.74052626 1.4059946 2.5955783 -1.7799942 -333.97586 0 1044000 -333.97586 -333.97586 -0.49281764 -0.30044114 -0.14757168 -1.0304401 -333.97586 0 1044100 -333.97586 -333.97586 0.012540841 0.11324558 -0.04246282 -0.033160233 -333.97586 0 1044200 -333.97586 -333.97586 -0.15526996 -0.10254125 -0.18316179 -0.18010683 -333.97586 0 1044300 -333.97586 -333.97586 -0.0070933594 -0.020259577 0.026880384 -0.027900885 -333.97586 0 1044400 -333.97586 -333.97586 -0.0058991365 -0.085042286 -0.033464232 0.10080911 -333.97586 0 1044441 -333.97586 -333.97586 -0.0018071421 0.0022307525 -0.0019735976 -0.0056785811 -333.97586 0 Loop time of 22.495 on 1 procs for 774 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.973866127 -333.97586101 -333.97586101 Force two-norm initial, final = 0.732065 1.18915e-05 Force max component initial, final = 0.655555 6.79255e-06 Final line search alpha, max atom move = 1 6.79255e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.237 | 20.237 | 20.237 | 0.0 | 89.96 Neigh | 0.81738 | 0.81738 | 0.81738 | 0.0 | 3.63 Comm | 0.33081 | 0.33081 | 0.33081 | 0.0 | 1.47 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.0020463 | 0.0020463 | 0.0020463 | 0.0 | 0.01 Other | | 1.108 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46104 ave 46104 max 46104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46104 Ave neighs/atom = 397.448 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 : 1044441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044441 -334.06936 -334.06936 -133.18468 258.43852 2.1346714 -660.12722 -334.06936 0 1044500 -334.07218 -334.07218 -6.1203401 -7.7158132 3.764334 -14.409541 -334.07218 0 1044600 -334.07225 -334.07225 1.146364 3.6692052 0.41544331 -0.64555649 -334.07225 0 1044700 -334.07225 -334.07225 -0.0030173559 0.21151417 -1.4045453 1.183979 -334.07225 0 1044800 -334.07225 -334.07225 2.4670076 2.2574904 2.3149901 2.8285423 -334.07225 0 1044900 -334.07225 -334.07225 -0.035138421 -0.030046715 -0.3152848 0.23991625 -334.07225 0 1045000 -334.07225 -334.07225 0.0038773892 0.0021164947 -0.0077994139 0.017315087 -334.07225 0 1045044 -334.07225 -334.07225 0.00011399019 -0.0018736664 -0.00050446709 0.0027201041 -334.07225 0 Loop time of 17.6032 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 = -334.069357899 -334.072248018 -334.072248018 Force two-norm initial, final = 0.875017 4.36718e-06 Force max component initial, final = 0.789394 3.25316e-06 Final line search alpha, max atom move = 1 3.25316e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.945 | 15.945 | 15.945 | 0.0 | 90.58 Neigh | 0.5317 | 0.5317 | 0.5317 | 0.0 | 3.02 Comm | 0.26735 | 0.26735 | 0.26735 | 0.0 | 1.52 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 0.01 Other | | 0.8576 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045044 -334.17797 -334.17797 -129.48013 302.04078 16.766453 -707.24762 -334.17797 0 1045100 -334.18142 -334.18142 -3.1496812 -8.3414749 -3.7977379 2.6901691 -334.18142 0 1045200 -334.18156 -334.18156 0.37709969 2.3207226 -1.8859545 0.69653104 -334.18156 0 1045300 -334.18157 -334.18157 -0.99285966 0.84259518 -2.4084471 -1.4127271 -334.18157 0 1045400 -334.18157 -334.18157 0.048204722 0.017137549 0.15031628 -0.022839665 -334.18157 0 1045500 -334.18157 -334.18157 -0.0053171121 -0.0064040253 -0.0054385705 -0.0041087405 -334.18157 0 1045575 -334.18157 -334.18157 -0.00018734895 -0.00032064459 -6.6347929e-05 -0.00017505434 -334.18157 0 Loop time of 15.5207 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 = -334.177974754 -334.181571222 -334.181571222 Force two-norm initial, final = 0.951023 4.47261e-07 Force max component initial, final = 0.845539 3.83152e-07 Final line search alpha, max atom move = 1 3.83152e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.245 | 14.245 | 14.245 | 0.0 | 91.78 Neigh | 0.38947 | 0.38947 | 0.38947 | 0.0 | 2.51 Comm | 0.24854 | 0.24854 | 0.24854 | 0.0 | 1.60 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.01 Other | | 0.6358 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46188 ave 46188 max 46188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46188 Ave neighs/atom = 398.172 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045575 -334.2957 -334.2957 -143.01191 307.68306 21.528458 -758.24726 -334.2957 0 1045600 -334.29926 -334.29926 17.035598 42.528438 -11.073251 19.651606 -334.29926 0 1045700 -334.29984 -334.29984 -8.121814 -9.8399334 -13.634041 -0.89146716 -334.29984 0 1045800 -334.29985 -334.29985 -0.6438012 -0.94635519 -0.27819852 -0.70684989 -334.29985 0 1045900 -334.29985 -334.29985 -0.25939691 -0.96911384 0.12159934 0.069323769 -334.29985 0 1046000 -334.29985 -334.29985 -0.051466235 -0.043504501 -0.064231475 -0.046662729 -334.29985 0 1046100 -334.29985 -334.29985 -0.00055524222 0.0024538133 -0.0095819788 0.0054624388 -334.29985 0 1046128 -334.29985 -334.29985 -5.1555545e-05 0.00015492776 -0.00074856494 0.00043897054 -334.29985 0 Loop time of 16.3662 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 = -334.295696209 -334.299850573 -334.299850573 Force two-norm initial, final = 1.01238 1.70869e-06 Force max component initial, final = 0.906284 8.94565e-07 Final line search alpha, max atom move = 1 8.94565e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.503 | 14.503 | 14.503 | 0.0 | 88.62 Neigh | 0.76344 | 0.76344 | 0.76344 | 0.0 | 4.66 Comm | 0.31416 | 0.31416 | 0.31416 | 0.0 | 1.92 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.01 Other | | 0.7839 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46208 ave 46208 max 46208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46208 Ave neighs/atom = 398.345 Neighbor list builds = 95 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 : 1046128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046128 -334.41742 -334.41742 -148.40263 288.34051 48.864461 -782.41287 -334.41742 0 1046200 -334.42177 -334.42177 -33.740119 5.3277173 -77.794439 -28.753634 -334.42177 0 1046300 -334.42192 -334.42192 0.81868176 -2.3140667 3.4289183 1.3411936 -334.42192 0 1046400 -334.42193 -334.42193 -1.0074527 -1.0652216 -1.1624084 -0.79472822 -334.42193 0 1046500 -334.42193 -334.42193 0.81110271 0.24914794 1.2620258 0.92213443 -334.42193 0 1046600 -334.42193 -334.42193 0.084613286 0.25159828 -0.041808124 0.044049698 -334.42193 0 1046700 -334.42193 -334.42193 -0.014659921 -0.021693264 -0.017142795 -0.0051437048 -334.42193 0 1046733 -334.42193 -334.42193 -0.0024548472 -0.0016012949 -0.002943411 -0.0028198356 -334.42193 0 Loop time of 17.9448 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.417422089 -334.421928555 -334.421928555 Force two-norm initial, final = 1.03312 6.50374e-06 Force max component initial, final = 0.934935 3.51649e-06 Final line search alpha, max atom move = 1 3.51649e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.899 | 15.899 | 15.899 | 0.0 | 88.60 Neigh | 0.76816 | 0.76816 | 0.76816 | 0.0 | 4.28 Comm | 0.27761 | 0.27761 | 0.27761 | 0.0 | 1.55 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0014088 | 0.0014088 | 0.0014088 | 0.0 | 0.01 Other | | 0.9984 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46213 ave 46213 max 46213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46213 Ave neighs/atom = 398.388 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 : 1046733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046733 -334.53704 -334.53704 -134.01442 260.00548 75.868068 -737.91683 -334.53704 0 1046800 -334.54101 -334.54101 -96.559429 -44.609369 -78.143999 -166.92492 -334.54101 0 1046900 -334.54123 -334.54123 5.7077396 8.670626 5.0426253 3.4099674 -334.54123 0 1047000 -334.54124 -334.54124 0.75159795 1.6671529 1.0403556 -0.45271471 -334.54124 0 1047100 -334.54124 -334.54124 0.072066378 0.17567171 0.023334717 0.017192709 -334.54124 0 1047200 -334.54124 -334.54124 0.0024700415 -0.011093881 0.0061408755 0.01236313 -334.54124 0 1047300 -334.54124 -334.54124 -0.003116953 -0.009331699 0.0064013327 -0.0064204927 -334.54124 0 1047322 -334.54124 -334.54124 -0.0076251418 -0.0055065367 -0.009127229 -0.0082416598 -334.54124 0 Loop time of 17.4635 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 = -334.537035219 -334.541240197 -334.541240197 Force two-norm initial, final = 0.973974 1.67357e-05 Force max component initial, final = 0.881529 1.09014e-05 Final line search alpha, max atom move = 1 1.09014e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.708 | 15.708 | 15.708 | 0.0 | 89.95 Neigh | 0.83736 | 0.83736 | 0.83736 | 0.0 | 4.79 Comm | 0.17844 | 0.17844 | 0.17844 | 0.0 | 1.02 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.017558 | 0.017558 | 0.017558 | 0.0 | 0.10 Other | | 0.7222 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46037 ave 46037 max 46037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46037 Ave neighs/atom = 396.871 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047322 -334.64699 -334.64699 -133.34466 185.07551 96.298147 -681.40763 -334.64699 0 1047400 -334.65051 -334.65051 12.687777 38.760644 -29.987029 29.289716 -334.65051 0 1047500 -334.65057 -334.65057 -0.27364257 1.2258367 -2.1348464 0.088082031 -334.65057 0 1047600 -334.65057 -334.65057 -0.30549266 -0.24391284 0.32927851 -1.0018436 -334.65057 0 1047700 -334.65057 -334.65057 0.046215798 -0.084265659 0.29617354 -0.073260489 -334.65057 0 1047800 -334.65057 -334.65057 0.067432708 0.099934192 0.034727338 0.067636594 -334.65057 0 1047900 -334.65057 -334.65057 0.019781001 -0.024519219 -0.0017409907 0.085603213 -334.65057 0 1048000 -334.65057 -334.65057 0.034186728 0.16738555 -0.037120539 -0.02770483 -334.65057 0 1048047 -334.65057 -334.65057 0.0298212 0.065013852 0.039767024 -0.015317276 -334.65057 0 Loop time of 20.9192 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 = -334.646989734 -334.650568281 -334.650568281 Force two-norm initial, final = 0.883514 9.74761e-05 Force max component initial, final = 0.813836 7.76152e-05 Final line search alpha, max atom move = 1 7.76152e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.736 | 18.736 | 18.736 | 0.0 | 89.57 Neigh | 0.71307 | 0.71307 | 0.71307 | 0.0 | 3.41 Comm | 0.28368 | 0.28368 | 0.28368 | 0.0 | 1.36 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.0016062 | 0.0016062 | 0.0016062 | 0.0 | 0.01 Other | | 1.184 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46061 ave 46061 max 46061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46061 Ave neighs/atom = 397.078 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 : 1048047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048047 -334.7399 -334.7399 -101.55469 117.74202 132.54249 -554.94859 -334.7399 0 1048100 -334.74229 -334.74229 -4.9860543 -7.8818566 3.8505938 -10.9269 -334.74229 0 1048200 -334.7424 -334.7424 1.8610553 2.9204819 0.33377481 2.3289092 -334.7424 0 1048300 -334.7424 -334.7424 0.18868483 0.81432872 -1.2084462 0.96017195 -334.7424 0 1048400 -334.7424 -334.7424 0.16045349 0.10423718 2.4168766 -2.0397533 -334.7424 0 1048500 -334.7424 -334.7424 -0.015554091 -0.0090201019 -0.027623322 -0.01001885 -334.7424 0 1048600 -334.7424 -334.7424 0.00051683253 -0.0001203025 0.0014747861 0.00019601396 -334.7424 0 1048700 -334.7424 -334.7424 2.4198249e-07 -1.4087284e-06 2.2577112e-06 -1.2303539e-07 -334.7424 0 1048764 -334.7424 -334.7424 4.6869631e-10 6.3710024e-08 1.1656512e-07 -1.7886905e-07 -334.7424 0 Loop time of 20.9124 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.739901491 -334.7424041 -334.7424041 Force two-norm initial, final = 0.723571 2.8999e-10 Force max component initial, final = 0.662654 2.13628e-10 Final line search alpha, max atom move = 1 2.13628e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.831 | 18.831 | 18.831 | 0.0 | 90.05 Neigh | 0.7817 | 0.7817 | 0.7817 | 0.0 | 3.74 Comm | 0.39898 | 0.39898 | 0.39898 | 0.0 | 1.91 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0016761 | 0.0016761 | 0.0016761 | 0.0 | 0.01 Other | | 0.8988 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46101 ave 46101 max 46101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46101 Ave neighs/atom = 397.422 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 : 1048764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048764 -334.80897 -334.80897 -71.065295 32.549059 158.64501 -404.38995 -334.80897 0 1048800 -334.81024 -334.81024 3.0254015 16.298085 9.8790669 -17.100948 -334.81024 0 1048900 -334.81034 -334.81034 -3.880712 -7.6896884 -5.0053936 1.052946 -334.81034 0 1049000 -334.81035 -334.81035 -0.73960873 0.19964652 0.15065796 -2.5691307 -334.81035 0 1049100 -334.81035 -334.81035 0.14660408 -0.61998618 0.090347811 0.96945061 -334.81035 0 1049200 -334.81035 -334.81035 -0.34120209 -0.62642807 -0.15961282 -0.23756537 -334.81035 0 1049300 -334.81035 -334.81035 0.098985977 -0.064898749 0.14748637 0.21437031 -334.81035 0 1049400 -334.81035 -334.81035 -0.041200271 -0.056290042 -0.22441605 0.15710528 -334.81035 0 1049500 -334.81035 -334.81035 0.0018807147 0.0066043107 0.027186746 -0.028148913 -334.81035 0 1049600 -334.81035 -334.81035 5.5907843e-05 -0.00057328043 0.00024539072 0.00049561324 -334.81035 0 1049700 -334.81035 -334.81035 -0.00011346949 -0.00011098684 -0.00010581257 -0.00012360906 -334.81035 0 1049800 -334.81035 -334.81035 -1.2774246e-06 3.2566343e-05 -2.8759774e-05 -7.6388428e-06 -334.81035 0 1049900 -334.81035 -334.81035 -1.3199412e-07 -1.9044954e-07 -1.6414389e-07 -4.1388917e-08 -334.81035 0 1050000 -334.81035 -334.81035 3.4882008e-09 -1.3099247e-08 -8.8993071e-09 3.2463157e-08 -334.81035 0 1050079 -334.81035 -334.81035 -2.069806e-09 -4.0353673e-09 -2.662188e-09 4.8813732e-10 -334.81035 0 Loop time of 37.6417 on 1 procs for 1315 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.80897366 -334.810349851 -334.810349851 Force two-norm initial, final = 0.540579 9.25428e-12 Force max component initial, final = 0.482796 4.81697e-12 Final line search alpha, max atom move = 1 4.81697e-12 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.855 | 34.855 | 34.855 | 0.0 | 92.60 Neigh | 0.67259 | 0.67259 | 0.67259 | 0.0 | 1.79 Comm | 0.48605 | 0.48605 | 0.48605 | 0.0 | 1.29 Output | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.00 Modify | 0.0036664 | 0.0036664 | 0.0036664 | 0.0 | 0.01 Other | | 1.623 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 1050079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050079 -334.84975 -334.84975 -37.452526 -70.965791 188.73057 -230.12235 -334.84975 0 1050100 -334.85019 -334.85019 -11.665895 -19.064311 -4.6548759 -11.278497 -334.85019 0 1050200 -334.85024 -334.85024 -1.0477227 -1.0151697 -3.5793151 1.4513168 -334.85024 0 1050300 -334.85024 -334.85024 -1.25649 -1.4824741 -0.29264064 -1.9943552 -334.85024 0 1050400 -334.85024 -334.85024 0.0022145316 -0.62008816 0.38872399 0.23800777 -334.85024 0 1050500 -334.85024 -334.85024 -0.059500275 -0.2712288 -0.0056119426 0.098339923 -334.85024 0 1050600 -334.85024 -334.85024 -0.0047309025 -0.019235039 -0.0088984947 0.013940826 -334.85024 0 1050700 -334.85024 -334.85024 0.0015611135 0.014826342 0.0076364895 -0.017779491 -334.85024 0 1050800 -334.85024 -334.85024 7.7195935e-05 3.2773336e-05 6.721222e-05 0.00013160225 -334.85024 0 1050900 -334.85024 -334.85024 1.9239097e-08 -3.8355984e-08 -5.337552e-08 1.4944879e-07 -334.85024 0 1050985 -334.85024 -334.85024 -4.7256645e-09 -5.7777455e-09 -3.741281e-10 -8.02512e-09 -334.85024 0 Loop time of 25.841 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 = -334.849754814 -334.850242654 -334.850242654 Force two-norm initial, final = 0.375528 1.62402e-11 Force max component initial, final = 0.274709 9.58088e-12 Final line search alpha, max atom move = 1 9.58088e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.474 | 23.474 | 23.474 | 0.0 | 90.84 Neigh | 0.28952 | 0.28952 | 0.28952 | 0.0 | 1.12 Comm | 0.53123 | 0.53123 | 0.53123 | 0.0 | 2.06 Output | 0.020792 | 0.020792 | 0.020792 | 0.0 | 0.08 Modify | 0.022875 | 0.022875 | 0.022875 | 0.0 | 0.09 Other | | 1.502 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 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 : 1050985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050985 -334.86074 -334.86074 -13.858892 -183.47325 205.18979 -63.293208 -334.86074 0 1051000 -334.86083 -334.86083 -2.2545948 17.397028 -12.041188 -12.119625 -334.86083 0 1051100 -334.86084 -334.86084 0.41305925 1.8286905 -0.86943759 0.2799248 -334.86084 0 1051200 -334.86084 -334.86084 -1.6602477 -1.0395582 -1.1494211 -2.7917639 -334.86084 0 1051300 -334.86084 -334.86084 -0.15779663 -0.45825609 -0.21069773 0.19556392 -334.86084 0 1051400 -334.86084 -334.86084 -0.00099147381 0.00035763026 -0.00080488896 -0.0025271628 -334.86084 0 1051500 -334.86084 -334.86084 -0.00087771634 -0.006412741 0.0027048001 0.0010747919 -334.86084 0 1051501 -334.86084 -334.86084 0.00031141185 0.0018323339 2.5160913e-05 -0.00092325922 -334.86084 0 Loop time of 14.6281 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 = -334.860744538 -334.860837001 -334.860837001 Force two-norm initial, final = 0.338318 4.90893e-06 Force max component initial, final = 0.244931 2.18757e-06 Final line search alpha, max atom move = 1 2.18757e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.404 | 13.404 | 13.404 | 0.0 | 91.64 Neigh | 0.090951 | 0.090951 | 0.090951 | 0.0 | 0.62 Comm | 0.28626 | 0.28626 | 0.28626 | 0.0 | 1.96 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.021706 | 0.021706 | 0.021706 | 0.0 | 0.15 Other | | 0.8244 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46110 ave 46110 max 46110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46110 Ave neighs/atom = 397.5 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 : 1051501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051501 -334.84406 -334.84406 26.725711 -268.66693 223.79953 125.04453 -334.84406 0 1051600 -334.84424 -334.84424 -0.2565698 3.1286431 2.4554266 -6.353779 -334.84424 0 1051700 -334.84424 -334.84424 0.26180092 0.16339158 0.78015161 -0.15814044 -334.84424 0 1051800 -334.84424 -334.84424 -0.081499356 -0.42644213 0.3097994 -0.12785534 -334.84424 0 1051900 -334.84424 -334.84424 0.0036777232 0.0010199202 0.006011118 0.0040021314 -334.84424 0 1051907 -334.84424 -334.84424 -0.0085623758 -0.010410491 -0.010267765 -0.0050088707 -334.84424 0 Loop time of 11.7237 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 = -334.844055754 -334.844244297 -334.844244297 Force two-norm initial, final = 0.445234 2.38917e-05 Force max component initial, final = 0.320696 1.24304e-05 Final line search alpha, max atom move = 1 1.24304e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.172 | 10.172 | 10.172 | 0.0 | 86.76 Neigh | 0.31378 | 0.31378 | 0.31378 | 0.0 | 2.68 Comm | 0.28753 | 0.28753 | 0.28753 | 0.0 | 2.45 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.01 Other | | 0.9491 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46103 ave 46103 max 46103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46103 Ave neighs/atom = 397.44 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 : 1051907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051907 -334.80497 -334.80497 47.65655 -335.54415 232.4614 246.0524 -334.80497 0 1052000 -334.80554 -334.80554 -0.79729333 1.2536014 -2.3140294 -1.331452 -334.80554 0 1052100 -334.80555 -334.80555 0.051616969 0.057752411 0.30841627 -0.21131777 -334.80555 0 1052200 -334.80555 -334.80555 0.34425814 0.037856611 0.38660105 0.60831676 -334.80555 0 1052300 -334.80555 -334.80555 0.0038636241 0.067652187 -0.0010357282 -0.055025586 -334.80555 0 1052400 -334.80555 -334.80555 0.00079262535 0.0028651449 -0.0019077064 0.0014204376 -334.80555 0 1052414 -334.80555 -334.80555 0.00024579731 0.00072729137 -0.00073747071 0.00074757127 -334.80555 0 Loop time of 14.6921 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 = -334.804969116 -334.805548913 -334.805548913 Force two-norm initial, final = 0.575838 1.60045e-06 Force max component initial, final = 0.400539 8.92295e-07 Final line search alpha, max atom move = 1 8.92295e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.752 | 12.752 | 12.752 | 0.0 | 86.79 Neigh | 0.33812 | 0.33812 | 0.33812 | 0.0 | 2.30 Comm | 0.50923 | 0.50923 | 0.50923 | 0.0 | 3.47 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.02174 | 0.02174 | 0.02174 | 0.0 | 0.15 Other | | 1.071 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46043 ave 46043 max 46043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46043 Ave neighs/atom = 396.922 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 : 1052414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052414 -334.75037 -334.75037 64.241092 -370.13592 217.20716 345.65203 -334.75037 0 1052500 -334.75137 -334.75137 -3.0123493 -0.079692868 0.56819509 -9.5255502 -334.75137 0 1052600 -334.75138 -334.75138 0.15618213 -3.2489313 2.2146369 1.5028407 -334.75138 0 1052700 -334.75138 -334.75138 -0.60206663 -0.10162019 -0.46979123 -1.2347885 -334.75138 0 1052800 -334.75138 -334.75138 -0.24717859 0.44581697 -0.20901257 -0.97834018 -334.75138 0 1052900 -334.75138 -334.75138 -0.00055970436 -0.00016605393 0.0038348943 -0.0053479535 -334.75138 0 1053000 -334.75138 -334.75138 0.00082704692 0.00012403156 0.00075135842 0.0016057508 -334.75138 0 1053100 -334.75138 -334.75138 -7.131643e-05 -9.7845334e-05 -4.3408382e-05 -7.2695574e-05 -334.75138 0 1053120 -334.75138 -334.75138 -2.4277867e-06 -2.2604509e-06 -2.0905987e-06 -2.9323105e-06 -334.75138 0 Loop time of 20.2942 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 = -334.75036917 -334.751384792 -334.751384792 Force two-norm initial, final = 0.669253 1.17597e-08 Force max component initial, final = 0.441861 3.50009e-09 Final line search alpha, max atom move = 1 3.50009e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.215 | 18.215 | 18.215 | 0.0 | 89.76 Neigh | 0.41644 | 0.41644 | 0.41644 | 0.0 | 2.05 Comm | 0.47693 | 0.47693 | 0.47693 | 0.0 | 2.35 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.02229 | 0.02229 | 0.02229 | 0.0 | 0.11 Other | | 1.163 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46038 ave 46038 max 46038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46038 Ave neighs/atom = 396.879 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 : 1053120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053120 -334.68756 -334.68756 77.384937 -377.09391 209.32218 399.92655 -334.68756 0 1053200 -334.6888 -334.6888 -6.6547325 -6.5599672 7.738826 -21.143056 -334.6888 0 1053300 -334.68885 -334.68885 -0.55090387 -0.54274937 -0.47109121 -0.63887102 -334.68885 0 1053400 -334.68885 -334.68885 -0.56649546 -1.2473918 0.35456297 -0.80665758 -334.68885 0 1053500 -334.68885 -334.68885 -0.25344129 0.095185486 0.1805514 -1.0360608 -334.68885 0 1053600 -334.68885 -334.68885 -0.0013996204 -0.0042695495 0.0011360169 -0.0010653285 -334.68885 0 1053665 -334.68885 -334.68885 3.991058e-05 0.0001333563 -6.9592386e-05 5.5967823e-05 -334.68885 0 Loop time of 16.0375 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 = -334.687559087 -334.688854139 -334.688854139 Force two-norm initial, final = 0.716433 5.21952e-07 Force max component initial, final = 0.477468 1.59285e-07 Final line search alpha, max atom move = 1 1.59285e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.203 | 14.203 | 14.203 | 0.0 | 88.56 Neigh | 0.60716 | 0.60716 | 0.60716 | 0.0 | 3.79 Comm | 0.34469 | 0.34469 | 0.34469 | 0.0 | 2.15 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.021831 | 0.021831 | 0.021831 | 0.0 | 0.14 Other | | 0.8608 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45810 ave 45810 max 45810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45810 Ave neighs/atom = 394.914 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 : 1053665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053665 -334.62352 -334.62352 85.052106 -350.52302 189.10365 416.57569 -334.62352 0 1053700 -334.62478 -334.62478 5.8992992 1.0693434 10.469713 6.1588409 -334.62478 0 1053800 -334.62485 -334.62485 -1.3391132 -1.3883829 -0.29124421 -2.3377125 -334.62485 0 1053900 -334.62485 -334.62485 -1.2835186 -1.9080104 -0.34055957 -1.6019857 -334.62485 0 1054000 -334.62485 -334.62485 -0.70236722 -0.98604756 -0.4108893 -0.71016478 -334.62485 0 1054100 -334.62485 -334.62485 0.044668733 -0.02083581 0.042824628 0.11201738 -334.62485 0 1054200 -334.62485 -334.62485 -0.00020295155 -0.012135557 -0.0044837876 0.01601049 -334.62485 0 1054300 -334.62485 -334.62485 5.6010599e-05 0.0024673108 -0.0006858997 -0.0016133793 -334.62485 0 1054400 -334.62485 -334.62485 1.8861285e-05 -3.217562e-05 -4.8189728e-06 9.3578449e-05 -334.62485 0 1054496 -334.62485 -334.62485 -3.9714347e-08 -3.0194016e-08 -3.4075596e-08 -5.4873429e-08 -334.62485 0 Loop time of 23.7599 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 = -334.62351833 -334.624854734 -334.624854734 Force two-norm initial, final = 0.703394 4.70778e-10 Force max component initial, final = 0.4974 8.80653e-11 Final line search alpha, max atom move = 1 8.80653e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.959 | 21.959 | 21.959 | 0.0 | 92.42 Neigh | 0.30257 | 0.30257 | 0.30257 | 0.0 | 1.27 Comm | 0.48183 | 0.48183 | 0.48183 | 0.0 | 2.03 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0023887 | 0.0023887 | 0.0023887 | 0.0 | 0.01 Other | | 1.014 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45804 ave 45804 max 45804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45804 Ave neighs/atom = 394.862 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 : 1054496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054496 -334.56413 -334.56413 78.085102 -312.91437 157.06759 390.10209 -334.56413 0 1054500 -334.56486 -334.56486 10.752903 -14.094621 -144.29871 190.65204 -334.56486 0 1054600 -334.56524 -334.56524 -7.9005136 -12.388928 -2.4316095 -8.8810034 -334.56524 0 1054700 -334.56526 -334.56526 -3.3473155 -4.2019136 -5.2518814 -0.58815152 -334.56526 0 1054800 -334.56527 -334.56527 0.39521528 -0.11157563 -0.16022406 1.4574455 -334.56527 0 1054900 -334.56527 -334.56527 -0.36273364 -0.18432313 -0.58499843 -0.31887936 -334.56527 0 1054919 -334.56527 -334.56527 -0.00010803542 -0.088261384 -0.014849073 0.10278635 -334.56527 0 Loop time of 12.4582 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.5641313 -334.565272488 -334.565272488 Force two-norm initial, final = 0.640445 0.000170182 Force max component initial, final = 0.465848 0.00012273 Final line search alpha, max atom move = 1 0.00012273 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.143 | 11.143 | 11.143 | 0.0 | 89.45 Neigh | 0.38397 | 0.38397 | 0.38397 | 0.0 | 3.08 Comm | 0.22772 | 0.22772 | 0.22772 | 0.0 | 1.83 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.01 Other | | 0.7017 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45811 ave 45811 max 45811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45811 Ave neighs/atom = 394.922 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 : 1054919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054919 -334.51377 -334.51377 62.035856 -273.26987 130.75119 328.62625 -334.51377 0 1055000 -334.51457 -334.51457 -3.0277189 -1.9071993 -3.9537538 -3.2222035 -334.51457 0 1055100 -334.51458 -334.51458 -0.02972015 -0.2899197 0.61014204 -0.40938279 -334.51458 0 1055200 -334.51458 -334.51458 0.35410776 0.24614493 0.37198424 0.44419412 -334.51458 0 1055300 -334.51458 -334.51458 -0.063297878 -0.060025689 -0.065389266 -0.064478678 -334.51458 0 1055400 -334.51458 -334.51458 -0.0038052871 -0.0032542287 -0.0066336184 -0.0015280142 -334.51458 0 1055500 -334.51458 -334.51458 -2.2411845e-05 -3.041882e-05 3.5214239e-07 -3.7168858e-05 -334.51458 0 1055600 -334.51458 -334.51458 -2.562073e-06 3.9119788e-06 -7.8106772e-06 -3.7875205e-06 -334.51458 0 1055700 -334.51458 -334.51458 -3.1715289e-08 -2.6391741e-08 -3.5983762e-08 -3.2770362e-08 -334.51458 0 1055763 -334.51458 -334.51458 -3.4987351e-09 -8.1972184e-10 -3.595614e-09 -6.0808694e-09 -334.51458 0 Loop time of 24.0915 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 = -334.513772861 -334.514582394 -334.514582394 Force two-norm initial, final = 0.545941 1.28881e-11 Force max component initial, final = 0.392481 7.26171e-12 Final line search alpha, max atom move = 1 7.26171e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.335 | 22.335 | 22.335 | 0.0 | 92.71 Neigh | 0.25554 | 0.25554 | 0.25554 | 0.0 | 1.06 Comm | 0.26755 | 0.26755 | 0.26755 | 0.0 | 1.11 Output | 0.020723 | 0.020723 | 0.020723 | 0.0 | 0.09 Modify | 0.0023458 | 0.0023458 | 0.0023458 | 0.0 | 0.01 Other | | 1.21 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45794 ave 45794 max 45794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45794 Ave neighs/atom = 394.776 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 : 1055763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055763 -334.47578 -334.47578 48.292414 -195.92693 92.369815 248.43436 -334.47578 0 1055800 -334.47621 -334.47621 6.9473403 9.9672125 7.6627626 3.2120458 -334.47621 0 1055900 -334.47623 -334.47623 -0.29231901 1.6568253 -2.6968231 0.16304076 -334.47623 0 1056000 -334.47623 -334.47623 0.35157151 0.084169036 0.62448666 0.34605884 -334.47623 0 1056100 -334.47623 -334.47623 -0.18600766 0.01637028 -0.55129674 -0.023096531 -334.47623 0 1056200 -334.47623 -334.47623 0.10522418 0.0061668607 0.22811238 0.081393287 -334.47623 0 1056268 -334.47623 -334.47623 0.0098574795 0.011580538 0.0055057303 0.01248617 -334.47623 0 Loop time of 14.4762 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 = -334.475777633 -334.476234288 -334.476234288 Force two-norm initial, final = 0.403011 2.17989e-05 Force max component initial, final = 0.296735 1.49127e-05 Final line search alpha, max atom move = 1 1.49127e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.749 | 12.749 | 12.749 | 0.0 | 88.07 Neigh | 0.35001 | 0.35001 | 0.35001 | 0.0 | 2.42 Comm | 0.49495 | 0.49495 | 0.49495 | 0.0 | 3.42 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 0.01 Other | | 0.8802 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45770 ave 45770 max 45770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45770 Ave neighs/atom = 394.569 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 : 1056268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056268 -334.45266 -334.45266 18.693678 -138.7239 52.612957 142.19197 -334.45266 0 1056300 -334.45282 -334.45282 -3.8310155 20.559485 -24.013302 -8.0392294 -334.45282 0 1056400 -334.45283 -334.45283 2.3504584 0.20770129 2.4702994 4.3733745 -334.45283 0 1056500 -334.45283 -334.45283 -1.5552258 -1.2360659 -0.74090828 -2.6887033 -334.45283 0 1056600 -334.45283 -334.45283 1.3951149 1.7217062 1.7526391 0.71099927 -334.45283 0 1056700 -334.45283 -334.45283 -0.31062588 -0.10811973 -0.39194072 -0.43181718 -334.45283 0 1056800 -334.45283 -334.45283 0.042385086 0.1433654 0.028435878 -0.044646016 -334.45283 0 1056825 -334.45283 -334.45283 0.0064439197 -0.00031610047 0.022749385 -0.0031015256 -334.45283 0 Loop time of 15.9469 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 = -334.4526618 -334.452827886 -334.452827886 Force two-norm initial, final = 0.250951 3.87402e-05 Force max component initial, final = 0.169849 2.71737e-05 Final line search alpha, max atom move = 1 2.71737e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.763 | 14.763 | 14.763 | 0.0 | 92.58 Neigh | 0.23037 | 0.23037 | 0.23037 | 0.0 | 1.44 Comm | 0.23474 | 0.23474 | 0.23474 | 0.0 | 1.47 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0015764 | 0.0015764 | 0.0015764 | 0.0 | 0.01 Other | | 0.717 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45790 ave 45790 max 45790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45790 Ave neighs/atom = 394.741 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 : 1056825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056825 -334.44575 -334.44575 2.680087 -41.768488 12.018606 37.790143 -334.44575 0 1056900 -334.44577 -334.44577 -0.43059873 -0.55675446 -0.25248551 -0.48255621 -334.44577 0 1057000 -334.44577 -334.44577 -0.48868551 -0.38102085 -1.3437603 0.25872458 -334.44577 0 1057100 -334.44577 -334.44577 -0.10950057 -0.068255434 -0.31870305 0.058456779 -334.44577 0 1057200 -334.44577 -334.44577 -0.030221782 -0.27537401 0.13976607 0.044942589 -334.44577 0 1057300 -334.44577 -334.44577 0.0050822156 0.0032929457 0.030855808 -0.018902107 -334.44577 0 1057400 -334.44577 -334.44577 0.00035295024 -0.00041176347 0.001290929 0.00017968523 -334.44577 0 1057500 -334.44577 -334.44577 1.5022447e-05 -9.801878e-06 3.9633521e-05 1.5235698e-05 -334.44577 0 1057600 -334.44577 -334.44577 -6.9581437e-08 5.5563059e-07 5.3593898e-07 -1.3003139e-06 -334.44577 0 1057656 -334.44577 -334.44577 -1.0697148e-07 -1.4774675e-07 -1.7217721e-07 -9.9049216e-10 -334.44577 0 Loop time of 23.506 on 1 procs for 831 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.445747169 -334.445766228 -334.445766228 Force two-norm initial, final = 0.0711574 2.72818e-10 Force max component initial, final = 0.0498945 2.05672e-10 Final line search alpha, max atom move = 1 2.05672e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.149 | 22.149 | 22.149 | 0.0 | 94.23 Neigh | 0.11338 | 0.11338 | 0.11338 | 0.0 | 0.48 Comm | 0.29703 | 0.29703 | 0.29703 | 0.0 | 1.26 Output | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.00 Modify | 0.002393 | 0.002393 | 0.002393 | 0.0 | 0.01 Other | | 0.9436 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45806 ave 45806 max 45806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45806 Ave neighs/atom = 394.879 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057656 -334.45532 -334.45532 -20.325252 33.519346 -28.056731 -66.43837 -334.45532 0 1057700 -334.45536 -334.45536 -2.7268317 -0.3370436 -5.0694946 -2.7739567 -334.45536 0 1057800 -334.45536 -334.45536 0.11650504 0.45839239 -0.31558533 0.20670806 -334.45536 0 1057900 -334.45536 -334.45536 -0.2741692 -0.40927655 -0.1138823 -0.29934875 -334.45536 0 1058000 -334.45536 -334.45536 -0.0043309805 -0.057904445 -0.039726135 0.084637638 -334.45536 0 1058100 -334.45536 -334.45536 0.00049760863 -0.0026227844 0.0029525715 0.0011630388 -334.45536 0 1058200 -334.45536 -334.45536 -4.7878924e-06 -7.0890896e-06 -5.7732221e-06 -1.5013654e-06 -334.45536 0 1058300 -334.45536 -334.45536 -1.9862927e-08 -3.4407023e-08 -2.6690939e-08 1.5091798e-09 -334.45536 0 1058393 -334.45536 -334.45536 -3.4509307e-09 -3.0961573e-09 -3.7264814e-09 -3.5301535e-09 -334.45536 0 Loop time of 20.9092 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.455318473 -334.455358033 -334.455358033 Force two-norm initial, final = 0.0981192 8.01342e-12 Force max component initial, final = 0.0793643 4.45144e-12 Final line search alpha, max atom move = 1 4.45144e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.653 | 19.653 | 19.653 | 0.0 | 93.99 Neigh | 0.17397 | 0.17397 | 0.17397 | 0.0 | 0.83 Comm | 0.24378 | 0.24378 | 0.24378 | 0.0 | 1.17 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.022459 | 0.022459 | 0.022459 | 0.0 | 0.11 Other | | 0.8158 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45834 ave 45834 max 45834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45834 Ave neighs/atom = 395.121 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058393 -334.48085 -334.48085 -35.537809 131.30943 -61.572548 -176.3503 -334.48085 0 1058400 -334.48099 -334.48099 7.8575992 5.4278571 15.357951 2.7869896 -334.48099 0 1058500 -334.48106 -334.48106 -0.46000971 -4.5696511 0.338913 2.850709 -334.48106 0 1058600 -334.48106 -334.48106 0.37375831 0.2761531 -0.66458169 1.5097035 -334.48106 0 1058700 -334.48106 -334.48106 0.08802012 0.20003999 0.17197056 -0.10795019 -334.48106 0 1058800 -334.48106 -334.48106 0.0072128606 0.0014277576 -0.00054331154 0.020754136 -334.48106 0 1058898 -334.48106 -334.48106 0.0011291903 0.00092871785 0.0013363955 0.0011224577 -334.48106 0 Loop time of 14.5243 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.480846132 -334.481062154 -334.481062154 Force two-norm initial, final = 0.278876 2.38393e-06 Force max component initial, final = 0.210654 1.59635e-06 Final line search alpha, max atom move = 1 1.59635e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.085 | 13.085 | 13.085 | 0.0 | 90.09 Neigh | 0.24494 | 0.24494 | 0.24494 | 0.0 | 1.69 Comm | 0.41444 | 0.41444 | 0.41444 | 0.0 | 2.85 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.021743 | 0.021743 | 0.021743 | 0.0 | 0.15 Other | | 0.7579 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45862 ave 45862 max 45862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45862 Ave neighs/atom = 395.362 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 : 1058898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058898 -334.52079 -334.52079 -56.950156 195.19791 -100.78857 -265.2598 -334.52079 0 1058900 -334.52086 -334.52086 -41.27083 -66.559381 -40.128223 -17.124885 -334.52086 0 1059000 -334.5213 -334.5213 2.9748908 -4.5241799 7.1374639 6.3113884 -334.5213 0 1059100 -334.52131 -334.52131 0.4852426 1.0588904 -0.055202984 0.45204037 -334.52131 0 1059200 -334.52131 -334.52131 0.58673059 0.90669936 0.56491919 0.28857324 -334.52131 0 1059300 -334.52131 -334.52131 0.011431094 0.049303469 0.12154094 -0.13655113 -334.52131 0 1059400 -334.52131 -334.52131 -0.0010334041 0.018583626 -0.014041491 -0.0076423465 -334.52131 0 1059441 -334.52131 -334.52131 9.5143662e-05 0.00066616326 0.00056758761 -0.00094831988 -334.52131 0 Loop time of 15.7127 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 = -334.520791169 -334.521306311 -334.521306311 Force two-norm initial, final = 0.421074 4.39794e-06 Force max component initial, final = 0.31684 1.14835e-06 Final line search alpha, max atom move = 1 1.14835e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.545 | 13.545 | 13.545 | 0.0 | 86.21 Neigh | 0.37843 | 0.37843 | 0.37843 | 0.0 | 2.41 Comm | 0.47538 | 0.47538 | 0.47538 | 0.0 | 3.03 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.01 Other | | 1.312 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45887 ave 45887 max 45887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45887 Ave neighs/atom = 395.578 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 : 1059441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059441 -334.57251 -334.57251 -64.08856 270.47727 -132.48741 -330.25554 -334.57251 0 1059500 -334.57332 -334.57332 -3.9390279 8.9792516 -16.541427 -4.2549086 -334.57332 0 1059600 -334.57336 -334.57336 2.8154764 -0.81906462 4.739134 4.52636 -334.57336 0 1059700 -334.57336 -334.57336 -0.88626447 -0.49330595 -0.20206515 -1.9634223 -334.57336 0 1059800 -334.57336 -334.57336 -0.084711262 -0.099250045 -0.035635926 -0.11924781 -334.57336 0 1059900 -334.57336 -334.57336 -0.034304621 0.10813696 -0.040351515 -0.17069931 -334.57336 0 1059982 -334.57336 -334.57336 0.0019995214 0.0059273332 0.0017853345 -0.0017141034 -334.57336 0 Loop time of 16.0886 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 = -334.572513231 -334.573361735 -334.573361735 Force two-norm initial, final = 0.546117 8.49681e-06 Force max component initial, final = 0.39444 7.07698e-06 Final line search alpha, max atom move = 1 7.07698e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.397 | 14.397 | 14.397 | 0.0 | 89.49 Neigh | 0.85612 | 0.85612 | 0.85612 | 0.0 | 5.32 Comm | 0.20775 | 0.20775 | 0.20775 | 0.0 | 1.29 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.021847 | 0.021847 | 0.021847 | 0.0 | 0.14 Other | | 0.6052 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45903 ave 45903 max 45903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45903 Ave neighs/atom = 395.716 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 : 1059982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059982 -334.63265 -334.63265 -62.010489 331.71083 -148.80105 -368.94125 -334.63265 0 1060000 -334.63357 -334.63357 19.424236 26.868628 -5.9114865 37.315568 -334.63357 0 1060100 -334.63376 -334.63376 -4.9661864 -4.291206 -8.8972445 -1.7101086 -334.63376 0 1060200 -334.63377 -334.63377 -0.15060056 0.82413216 0.066896785 -1.3428306 -334.63377 0 1060300 -334.63377 -334.63377 -0.21279082 -0.57499762 -0.985036 0.92166117 -334.63377 0 1060400 -334.63377 -334.63377 0.059278927 0.024693852 0.30466574 -0.15152281 -334.63377 0 1060500 -334.63377 -334.63377 0.003935826 -0.013074885 0.0075145755 0.017367788 -334.63377 0 1060600 -334.63377 -334.63377 0.0066957511 -0.00076369613 -0.021319566 0.042170515 -334.63377 0 1060700 -334.63377 -334.63377 -0.00018054405 -0.0016566967 -0.00188334 0.0029984045 -334.63377 0 1060709 -334.63377 -334.63377 6.9257607e-06 -3.2152606e-06 3.3676078e-05 -9.6835353e-06 -334.63377 0 Loop time of 21.1121 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 = -334.632652994 -334.633772714 -334.633772714 Force two-norm initial, final = 0.632532 1.41029e-06 Force max component initial, final = 0.4406 2.56866e-07 Final line search alpha, max atom move = 1 2.56866e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.811 | 18.811 | 18.811 | 0.0 | 89.10 Neigh | 0.71332 | 0.71332 | 0.71332 | 0.0 | 3.38 Comm | 0.54187 | 0.54187 | 0.54187 | 0.0 | 2.57 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0016544 | 0.0016544 | 0.0016544 | 0.0 | 0.01 Other | | 1.043 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45930 ave 45930 max 45930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45930 Ave neighs/atom = 395.948 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 : 1060709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060709 -334.69646 -334.69646 -74.636478 356.20285 -188.94735 -391.16494 -334.69646 0 1060800 -334.69773 -334.69773 0.7914724 19.374765 -21.787927 4.787579 -334.69773 0 1060900 -334.69775 -334.69775 0.39265017 -0.69940358 1.3947541 0.48259996 -334.69775 0 1061000 -334.69775 -334.69775 0.22311378 0.074464334 -1.221566 1.816443 -334.69775 0 1061100 -334.69775 -334.69775 0.023960285 0.11902047 -0.10623416 0.059094544 -334.69775 0 1061200 -334.69775 -334.69775 0.0029367998 -0.0031673732 -0.0012943741 0.013272147 -334.69775 0 1061300 -334.69775 -334.69775 0.00055838911 0.0030924979 0.0047281444 -0.006145475 -334.69775 0 1061400 -334.69775 -334.69775 2.9488527e-05 3.4532465e-05 1.9420282e-05 3.4512833e-05 -334.69775 0 1061411 -334.69775 -334.69775 -6.9019085e-05 -0.00010720202 -7.542209e-06 -9.2313026e-05 -334.69775 0 Loop time of 20.6112 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 = -334.696457164 -334.69775143 -334.69775143 Force two-norm initial, final = 0.685258 1.9133e-07 Force max component initial, final = 0.467095 1.27955e-07 Final line search alpha, max atom move = 1 1.27955e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.869 | 18.869 | 18.869 | 0.0 | 91.55 Neigh | 0.70867 | 0.70867 | 0.70867 | 0.0 | 3.44 Comm | 0.35808 | 0.35808 | 0.35808 | 0.0 | 1.74 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0018823 | 0.0018823 | 0.0018823 | 0.0 | 0.01 Other | | 0.6734 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45954 ave 45954 max 45954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45954 Ave neighs/atom = 396.155 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 : 1061411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061411 -334.75809 -334.75809 -80.097665 363.02148 -219.11646 -384.19801 -334.75809 0 1061500 -334.75931 -334.75931 -8.7902029 -5.8276441 -13.119543 -7.4234219 -334.75931 0 1061600 -334.75933 -334.75933 -1.0319939 -1.7793616 0.57582883 -1.8924488 -334.75933 0 1061700 -334.75933 -334.75933 -0.48438812 -0.64920864 0.4539849 -1.2579406 -334.75933 0 1061800 -334.75933 -334.75933 -0.31858789 -1.1248361 -0.1156579 0.28473031 -334.75933 0 1061900 -334.75933 -334.75933 -0.017654429 -0.009497144 -0.01415148 -0.029314662 -334.75933 0 1061930 -334.75933 -334.75933 -0.0052376652 -0.0042929157 0.0045308074 -0.015950887 -334.75933 0 Loop time of 15.2706 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 = -334.75809067 -334.759332597 -334.759332597 Force two-norm initial, final = 0.696369 3.32384e-05 Force max component initial, final = 0.458721 1.90473e-05 Final line search alpha, max atom move = 1 1.90473e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.844 | 13.844 | 13.844 | 0.0 | 90.66 Neigh | 0.53344 | 0.53344 | 0.53344 | 0.0 | 3.49 Comm | 0.19939 | 0.19939 | 0.19939 | 0.0 | 1.31 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.01 Other | | 0.6922 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46203 ave 46203 max 46203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46203 Ave neighs/atom = 398.302 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 : 1061930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061930 -334.81041 -334.81041 -64.616471 360.17407 -224.87147 -329.15202 -334.81041 0 1062000 -334.81134 -334.81134 1.4906362 4.4746888 -6.56957 6.56679 -334.81134 0 1062100 -334.81135 -334.81135 2.6296989 3.9454278 1.9759911 1.9676777 -334.81135 0 1062200 -334.81136 -334.81136 0.13094526 0.0049877459 0.40672613 -0.018878088 -334.81136 0 1062300 -334.81136 -334.81136 1.028002e-05 0.00050282544 -0.00014576962 -0.00032621576 -334.81136 0 1062400 -334.81136 -334.81136 4.3590375e-09 -3.3578324e-10 -4.571609e-09 1.7984505e-08 -334.81136 0 1062418 -334.81136 -334.81136 4.4506077e-08 6.1410156e-08 4.589331e-08 2.6214765e-08 -334.81136 0 Loop time of 14.1133 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 = -334.810411851 -334.811355085 -334.811355085 Force two-norm initial, final = 0.651518 1.1302e-10 Force max component initial, final = 0.429986 7.328e-11 Final line search alpha, max atom move = 1 7.328e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.496 | 12.496 | 12.496 | 0.0 | 88.54 Neigh | 0.57618 | 0.57618 | 0.57618 | 0.0 | 4.08 Comm | 0.29136 | 0.29136 | 0.29136 | 0.0 | 2.06 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.017356 | 0.017356 | 0.017356 | 0.0 | 0.12 Other | | 0.7321 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46199 ave 46199 max 46199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46199 Ave neighs/atom = 398.267 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 : 1062418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062418 -334.84607 -334.84607 -42.159595 321.92747 -229.68191 -218.72434 -334.84607 0 1062500 -334.84655 -334.84655 -1.596398 1.5939471 -2.3562869 -4.0268541 -334.84655 0 1062600 -334.84656 -334.84656 0.023236701 -0.67863213 -0.74529362 1.4936358 -334.84656 0 1062700 -334.84656 -334.84656 -0.68292296 -1.0766965 0.00067381747 -0.97274617 -334.84656 0 1062800 -334.84656 -334.84656 0.063407467 0.10382279 0.048932802 0.037466806 -334.84656 0 1062900 -334.84656 -334.84656 -0.0077447105 -0.010301518 -0.0062872578 -0.0066453562 -334.84656 0 1063000 -334.84656 -334.84656 -0.0062924937 -0.012726837 -0.0075984902 0.0014478459 -334.84656 0 1063017 -334.84656 -334.84656 0.0080973884 -0.0025961202 0.012075224 0.014813061 -334.84656 0 Loop time of 17.2693 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.84606545 -334.846558833 -334.846558833 Force two-norm initial, final = 0.545221 2.67732e-05 Force max component initial, final = 0.384291 1.76841e-05 Final line search alpha, max atom move = 1 1.76841e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.487 | 15.487 | 15.487 | 0.0 | 89.68 Neigh | 0.51887 | 0.51887 | 0.51887 | 0.0 | 3.00 Comm | 0.2631 | 0.2631 | 0.2631 | 0.0 | 1.52 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0013182 | 0.0013182 | 0.0013182 | 0.0 | 0.01 Other | | 0.9983 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46231 ave 46231 max 46231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46231 Ave neighs/atom = 398.543 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 : 1063017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063017 -334.85856 -334.85856 -9.1271456 269.16513 -219.93737 -76.609197 -334.85856 0 1063100 -334.8587 -334.8587 -0.49526164 -0.5900405 -0.073235339 -0.82250906 -334.8587 0 1063200 -334.8587 -334.8587 -0.05126713 -0.084063687 -0.14151344 0.071775732 -334.8587 0 1063300 -334.8587 -334.8587 -0.015704454 -0.044650256 0.017241286 -0.019704393 -334.8587 0 1063400 -334.8587 -334.8587 -0.00075721299 0.0012075174 -0.00054801417 -0.0029311422 -334.8587 0 1063500 -334.8587 -334.8587 -1.0819391e-07 -3.5677494e-07 -1.061607e-06 1.0938002e-06 -334.8587 0 1063600 -334.8587 -334.8587 -1.0234566e-08 -1.2250705e-08 -1.0989235e-08 -7.4637565e-09 -334.8587 0 1063637 -334.8587 -334.8587 -1.0184644e-08 3.2914862e-09 -1.5437057e-08 -1.8408361e-08 -334.8587 0 Loop time of 17.546 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 = -334.858564943 -334.858702667 -334.858702667 Force two-norm initial, final = 0.426038 3.32466e-11 Force max component initial, final = 0.321284 2.19737e-11 Final line search alpha, max atom move = 1 2.19737e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.31 | 16.31 | 16.31 | 0.0 | 92.95 Neigh | 0.14973 | 0.14973 | 0.14973 | 0.0 | 0.85 Comm | 0.34417 | 0.34417 | 0.34417 | 0.0 | 1.96 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0012994 | 0.0012994 | 0.0012994 | 0.0 | 0.01 Other | | 0.741 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46211 ave 46211 max 46211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46211 Ave neighs/atom = 398.371 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063637 -334.84308 -334.84308 15.953428 165.5857 -209.72662 92.001201 -334.84308 0 1063700 -334.84321 -334.84321 -0.401279 -0.056862011 0.16261442 -1.3095894 -334.84321 0 1063800 -334.84321 -334.84321 -0.66953088 -0.57812045 -0.92284344 -0.50762876 -334.84321 0 1063900 -334.84321 -334.84321 -0.074083921 -0.56034781 0.11768221 0.22041384 -334.84321 0 1064000 -334.84321 -334.84321 -0.017037299 -0.004242038 -0.021992707 -0.024877152 -334.84321 0 1064100 -334.84321 -334.84321 0.0017757482 -0.0073306811 0.011547324 0.0011106012 -334.84321 0 1064138 -334.84321 -334.84321 0.00064677339 0.0045536598 -0.0029812969 0.00036795728 -334.84321 0 Loop time of 14.1595 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 = -334.843083631 -334.843210871 -334.843210871 Force two-norm initial, final = 0.339497 6.67975e-06 Force max component initial, final = 0.250333 5.43456e-06 Final line search alpha, max atom move = 1 5.43456e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.141 | 13.141 | 13.141 | 0.0 | 92.81 Neigh | 0.13679 | 0.13679 | 0.13679 | 0.0 | 0.97 Comm | 0.20369 | 0.20369 | 0.20369 | 0.0 | 1.44 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.01 Other | | 0.6768 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46168 ave 46168 max 46168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46168 Ave neighs/atom = 398 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 : 1064138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064138 -334.79799 -334.79799 41.426995 62.010132 -190.21806 252.48891 -334.79799 0 1064200 -334.79858 -334.79858 -7.3612313 -11.143287 -6.0991274 -4.8412799 -334.79858 0 1064300 -334.7986 -334.7986 1.2644714 0.28447223 1.6488794 1.8600626 -334.7986 0 1064400 -334.7986 -334.7986 0.084912443 0.11831741 0.13572704 0.00069287642 -334.7986 0 1064475 -334.7986 -334.7986 0.0057181459 -0.0018734833 0.015558491 0.0034694305 -334.7986 0 Loop time of 9.76853 on 1 procs for 337 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.797988995 -334.798598911 -334.798598911 Force two-norm initial, final = 0.397652 4.167e-05 Force max component initial, final = 0.301382 1.85752e-05 Final line search alpha, max atom move = 1 1.85752e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8698 | 8.8698 | 8.8698 | 0.0 | 90.80 Neigh | 0.26946 | 0.26946 | 0.26946 | 0.0 | 2.76 Comm | 0.2289 | 0.2289 | 0.2289 | 0.0 | 2.34 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.021093 | 0.021093 | 0.021093 | 0.0 | 0.22 Other | | 0.3792 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46178 ave 46178 max 46178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46178 Ave neighs/atom = 398.086 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 : 1064475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064475 -334.72472 -334.72472 85.301369 -43.234672 -156.84598 455.98475 -334.72472 0 1064500 -334.72619 -334.72619 -7.0815511 19.026689 7.9141597 -48.185502 -334.72619 0 1064600 -334.72635 -334.72635 -4.0831616 4.1230122 -0.17828333 -16.194214 -334.72635 0 1064700 -334.72636 -334.72636 0.34847775 0.62117638 -0.58645826 1.0107151 -334.72636 0 1064800 -334.72636 -334.72636 -0.4596561 -1.0586856 -0.59793739 0.2776547 -334.72636 0 1064900 -334.72636 -334.72636 0.008574127 0.22730827 -0.033257159 -0.16832873 -334.72636 0 1065000 -334.72636 -334.72636 0.056322753 0.14789731 0.034035009 -0.01296406 -334.72636 0 1065100 -334.72636 -334.72636 0.01751882 -0.0076843132 0.014910034 0.045330739 -334.72636 0 1065152 -334.72636 -334.72636 0.0033525328 0.0040730857 0.0086554531 -0.0026709404 -334.72636 0 Loop time of 19.5978 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 = -334.724724144 -334.726357729 -334.726357729 Force two-norm initial, final = 0.601045 1.47128e-05 Force max component initial, final = 0.544315 1.03344e-05 Final line search alpha, max atom move = 1 1.03344e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.951 | 17.951 | 17.951 | 0.0 | 91.60 Neigh | 0.36087 | 0.36087 | 0.36087 | 0.0 | 1.84 Comm | 0.34104 | 0.34104 | 0.34104 | 0.0 | 1.74 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.017851 | 0.017851 | 0.017851 | 0.0 | 0.09 Other | | 0.9266 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46142 ave 46142 max 46142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46142 Ave neighs/atom = 397.776 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 : 1065152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065152 -334.62832 -334.62832 115.59152 -137.52091 -126.79846 611.09395 -334.62832 0 1065200 -334.63098 -334.63098 13.555244 -0.81362551 21.661008 19.81835 -334.63098 0 1065300 -334.63114 -334.63114 0.47018664 -0.11854385 2.3434031 -0.81429936 -334.63114 0 1065400 -334.63114 -334.63114 0.083446626 2.467109 -2.7173391 0.50057 -334.63114 0 1065500 -334.63114 -334.63114 -0.02863047 -0.1308212 0.11530198 -0.070372185 -334.63114 0 1065600 -334.63114 -334.63114 7.4296972e-05 0.00016825461 0.00014332045 -8.8684146e-05 -334.63114 0 1065700 -334.63114 -334.63114 -4.3891367e-08 1.7131874e-07 -2.8534211e-07 -1.7650733e-08 -334.63114 0 1065739 -334.63114 -334.63114 7.9702414e-09 -4.1762958e-07 -3.4474269e-07 7.8628299e-07 -334.63114 0 Loop time of 17.2736 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 = -334.628321228 -334.631141008 -334.631141008 Force two-norm initial, final = 0.793865 1.16039e-09 Force max component initial, final = 0.729562 9.38522e-10 Final line search alpha, max atom move = 1 9.38522e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.552 | 15.552 | 15.552 | 0.0 | 90.03 Neigh | 0.70314 | 0.70314 | 0.70314 | 0.0 | 4.07 Comm | 0.38873 | 0.38873 | 0.38873 | 0.0 | 2.25 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.01 Other | | 0.6284 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46140 ave 46140 max 46140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46140 Ave neighs/atom = 397.759 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 : 1065739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065739 -334.5159 -334.5159 142.78233 -207.32727 -88.56586 724.24012 -334.5159 0 1065800 -334.51965 -334.51965 6.9705054 22.753756 -10.761677 8.9194368 -334.51965 0 1065900 -334.51982 -334.51982 0.5516117 -0.22691296 -1.3336772 3.2154252 -334.51982 0 1066000 -334.51982 -334.51982 0.17942746 0.28976035 -0.67362299 0.92214501 -334.51982 0 1066100 -334.51982 -334.51982 -0.034319268 0.13178447 0.30772898 -0.54247125 -334.51982 0 1066200 -334.51982 -334.51982 0.018974346 -0.0065529849 -0.040129436 0.10360546 -334.51982 0 1066300 -334.51982 -334.51982 0.0099467555 0.0054298667 0.026786887 -0.0023764869 -334.51982 0 1066400 -334.51982 -334.51982 -0.01762598 -0.019264566 -0.023245193 -0.010368181 -334.51982 0 1066500 -334.51982 -334.51982 6.4223796e-05 0.00040081668 0.00029554924 -0.00050369454 -334.51982 0 Loop time of 22.0736 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 = -334.515901968 -334.519821924 -334.519821924 Force two-norm initial, final = 0.942092 1.69029e-06 Force max component initial, final = 0.864797 6.0132e-07 Final line search alpha, max atom move = 1 6.0132e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.905 | 19.905 | 19.905 | 0.0 | 90.17 Neigh | 0.77223 | 0.77223 | 0.77223 | 0.0 | 3.50 Comm | 0.38202 | 0.38202 | 0.38202 | 0.0 | 1.73 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 0.01 Other | | 1.013 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 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 : 1066500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066500 -334.39513 -334.39513 164.42533 -272.70921 -60.642612 826.62782 -334.39513 0 1066600 -334.39974 -334.39974 -25.635077 -9.7411051 -34.863222 -32.300905 -334.39974 0 1066700 -334.39977 -334.39977 0.67086192 0.61769901 -1.7685062 3.163393 -334.39977 0 1066800 -334.39977 -334.39977 0.023513104 -0.403866 0.47590079 -0.0014954761 -334.39977 0 1066900 -334.39977 -334.39977 0.045118777 0.055541631 0.027372859 0.052441841 -334.39977 0 1067000 -334.39977 -334.39977 -0.0046392189 -0.0078931804 -0.0053579281 -0.00066654819 -334.39977 0 1067100 -334.39977 -334.39977 -0.00022349133 -0.0013046967 -0.0027992608 0.0034334834 -334.39977 0 1067200 -334.39977 -334.39977 0.0007567319 0.001275634 0.00052557178 0.00046898997 -334.39977 0 1067300 -334.39977 -334.39977 1.1959311e-08 -2.2783518e-08 6.8175895e-08 -9.5144444e-09 -334.39977 0 1067400 -334.39977 -334.39977 -4.813959e-09 -1.5829792e-08 -5.8318229e-09 7.2197374e-09 -334.39977 0 1067414 -334.39977 -334.39977 -3.1783571e-09 7.1525548e-09 -7.578373e-09 -9.1092531e-09 -334.39977 0 Loop time of 26.2322 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 = -334.395125096 -334.39976787 -334.39976787 Force two-norm initial, final = 1.07955 1.73031e-11 Force max component initial, final = 0.987283 1.08773e-11 Final line search alpha, max atom move = 1 1.08773e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.915 | 23.915 | 23.915 | 0.0 | 91.16 Neigh | 0.56739 | 0.56739 | 0.56739 | 0.0 | 2.16 Comm | 0.44653 | 0.44653 | 0.44653 | 0.0 | 1.70 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.0019786 | 0.0019786 | 0.0019786 | 0.0 | 0.01 Other | | 1.301 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46272 ave 46272 max 46272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46272 Ave neighs/atom = 398.897 Neighbor list builds = 83 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 : 1067414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067414 -334.27341 -334.27341 174.65787 -298.95798 -31.526935 854.45853 -334.27341 0 1067500 -334.27813 -334.27813 -67.283659 -4.870024 -133.37373 -63.60722 -334.27813 0 1067600 -334.2782 -334.2782 1.9595602 1.2360193 1.3829391 3.2597222 -334.2782 0 1067700 -334.2782 -334.2782 0.017182528 -0.03488468 -0.0089264958 0.095358759 -334.2782 0 1067800 -334.2782 -334.2782 0.056844509 0.39824746 -0.1748857 -0.05282824 -334.2782 0 1067900 -334.2782 -334.2782 -0.00096528292 0.0047156948 -0.0056174863 -0.0019940573 -334.2782 0 1068000 -334.2782 -334.2782 -0.00022371505 -0.0016437095 0.0013408984 -0.00036833407 -334.2782 0 1068009 -334.2782 -334.2782 0.00069769395 0.0013564496 0.000665004 7.1628289e-05 -334.2782 0 Loop time of 17.1756 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 = -334.273409025 -334.278202589 -334.278202589 Force two-norm initial, final = 1.11963 1.81486e-06 Force max component initial, final = 1.02079 1.6214e-06 Final line search alpha, max atom move = 1 1.6214e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.683 | 15.683 | 15.683 | 0.0 | 91.31 Neigh | 0.45733 | 0.45733 | 0.45733 | 0.0 | 2.66 Comm | 0.36627 | 0.36627 | 0.36627 | 0.0 | 2.13 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.01 Other | | 0.6676 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46212 ave 46212 max 46212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46212 Ave neighs/atom = 398.379 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068009 -334.3207 -334.3207 -54.347781 9.1929685 111.37321 -283.60952 -334.3207 0 1068100 -334.32126 -334.32126 -17.690433 -37.159936 -7.2894286 -8.6219334 -334.32126 0 1068200 -334.32127 -334.32127 0.93354472 1.0214889 0.70970717 1.0694381 -334.32127 0 1068300 -334.32127 -334.32127 -0.56684344 -0.42840998 -0.81096436 -0.46115596 -334.32127 0 1068400 -334.32127 -334.32127 0.0075721342 0.01337593 0.066016775 -0.056676302 -334.32127 0 1068500 -334.32127 -334.32127 -0.023342878 0.013559732 -0.039280307 -0.044308061 -334.32127 0 1068600 -334.32127 -334.32127 -0.0096317969 -0.019930785 -0.0055173869 -0.0034472186 -334.32127 0 1068700 -334.32127 -334.32127 -0.00021338644 -0.00090963285 -3.8715428e-05 0.00030818894 -334.32127 0 1068712 -334.32127 -334.32127 -8.0594034e-05 0.00028251633 -0.00010186692 -0.00042243152 -334.32127 0 Loop time of 20.5847 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.320702885 -334.321271372 -334.321271372 Force two-norm initial, final = 0.376861 1.32478e-06 Force max component initial, final = 0.338913 5.04839e-07 Final line search alpha, max atom move = 1 5.04839e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.938 | 18.938 | 18.938 | 0.0 | 92.00 Neigh | 0.6856 | 0.6856 | 0.6856 | 0.0 | 3.33 Comm | 0.27686 | 0.27686 | 0.27686 | 0.0 | 1.34 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0019042 | 0.0019042 | 0.0019042 | 0.0 | 0.01 Other | | 0.6822 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45996 ave 45996 max 45996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45996 Ave neighs/atom = 396.517 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068712 -334.20458 -334.20458 161.13476 -304.04066 0.63337668 786.81155 -334.20458 0 1068800 -334.2086 -334.2086 8.3319637 7.459601 13.506705 4.0295853 -334.2086 0 1068900 -334.20865 -334.20865 -4.1382348 -3.2917407 -1.517764 -7.6051997 -334.20865 0 1069000 -334.20865 -334.20865 -0.11659338 -0.29895979 1.4802453 -1.5310656 -334.20865 0 1069100 -334.20865 -334.20865 -0.030410629 -0.0073463126 -0.12222879 0.038343213 -334.20865 0 1069200 -334.20865 -334.20865 0.0072264371 0.032739701 0.046629706 -0.057690095 -334.20865 0 1069275 -334.20865 -334.20865 -0.0016376446 -0.0018769631 -0.0020736994 -0.00096227124 -334.20865 0 Loop time of 16.5664 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 = -334.20458344 -334.208649738 -334.208649738 Force two-norm initial, final = 1.04271 4.5758e-06 Force max component initial, final = 0.940145 2.47824e-06 Final line search alpha, max atom move = 1 2.47824e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.018 | 15.018 | 15.018 | 0.0 | 90.65 Neigh | 0.55877 | 0.55877 | 0.55877 | 0.0 | 3.37 Comm | 0.27246 | 0.27246 | 0.27246 | 0.0 | 1.64 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.001601 | 0.001601 | 0.001601 | 0.0 | 0.01 Other | | 0.7151 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45956 ave 45956 max 45956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45956 Ave neighs/atom = 396.172 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 : 1069275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069275 -334.1011 -334.1011 140.27219 -311.57445 0.49846903 731.89255 -334.1011 0 1069300 -334.10429 -334.10429 9.5481053 -3.0363127 -5.3458359 37.026465 -334.10429 0 1069400 -334.10458 -334.10458 -14.820194 -15.614885 -12.105717 -16.739982 -334.10458 0 1069500 -334.10459 -334.10459 0.91807761 0.95441921 -1.4799116 3.2797252 -334.10459 0 1069600 -334.10459 -334.10459 -0.040436586 0.2266244 -0.12252599 -0.22540817 -334.10459 0 1069667 -334.10459 -334.10459 -0.0091973862 0.0049580576 -0.022902876 -0.0096473397 -334.10459 0 Loop time of 11.5151 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 = -334.1010982 -334.104585772 -334.104585772 Force two-norm initial, final = 0.982214 3.43553e-05 Force max component initial, final = 0.874752 2.73777e-05 Final line search alpha, max atom move = 1 2.73777e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.311 | 10.311 | 10.311 | 0.0 | 89.54 Neigh | 0.43354 | 0.43354 | 0.43354 | 0.0 | 3.76 Comm | 0.19185 | 0.19185 | 0.19185 | 0.0 | 1.67 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.01 Other | | 0.5775 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45905 ave 45905 max 45905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45905 Ave neighs/atom = 395.733 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 : 1069667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069667 -334.01043 -334.01043 120.72253 -283.40311 9.1236896 636.44701 -334.01043 0 1069700 -334.01291 -334.01291 6.9765032 -9.504626 22.035569 8.3985666 -334.01291 0 1069800 -334.01309 -334.01309 0.76995142 3.414808 -0.054042432 -1.0509113 -334.01309 0 1069900 -334.01309 -334.01309 0.48471438 0.32290817 -0.33161746 1.4628524 -334.01309 0 1070000 -334.01309 -334.01309 0.5698044 1.2170937 0.51352213 -0.021202627 -334.01309 0 1070100 -334.01309 -334.01309 0.058436876 -0.016051399 0.075896564 0.11546546 -334.01309 0 1070200 -334.01309 -334.01309 0.019150481 0.012708176 0.027269925 0.017473342 -334.01309 0 1070203 -334.01309 -334.01309 -0.028730346 -0.023362887 -0.034113005 -0.028715145 -334.01309 0 Loop time of 15.5343 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 = -334.010431304 -334.013093677 -334.013093677 Force two-norm initial, final = 0.86069 6.10375e-05 Force max component initial, final = 0.760866 4.07872e-05 Final line search alpha, max atom move = 1 4.07872e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.245 | 14.245 | 14.245 | 0.0 | 91.70 Neigh | 0.52326 | 0.52326 | 0.52326 | 0.0 | 3.37 Comm | 0.23126 | 0.23126 | 0.23126 | 0.0 | 1.49 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0014045 | 0.0014045 | 0.0014045 | 0.0 | 0.01 Other | | 0.5333 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45865 ave 45865 max 45865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45865 Ave neighs/atom = 395.388 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 : 1070203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070203 -333.93547 -333.93547 105.22448 -238.05719 12.220505 541.51012 -333.93547 0 1070300 -333.93729 -333.93729 -3.1422463 -0.13645544 -8.7156033 -0.57468015 -333.93729 0 1070400 -333.93731 -333.93731 -1.5367763 -0.59092157 -2.0769007 -1.9425067 -333.93731 0 1070500 -333.93731 -333.93731 -0.0038952181 -0.027964369 -0.00042815358 0.016706869 -333.93731 0 1070600 -333.93731 -333.93731 7.5467282e-05 0.00091132093 0.00066088649 -0.0013458056 -333.93731 0 1070700 -333.93731 -333.93731 3.2936017e-05 8.9196745e-05 3.8036783e-05 -2.8425478e-05 -333.93731 0 1070800 -333.93731 -333.93731 -1.158784e-07 1.7565473e-07 -3.3293349e-07 -1.9035643e-07 -333.93731 0 1070812 -333.93731 -333.93731 1.6180232e-08 2.0913098e-08 9.8269333e-09 1.7800664e-08 -333.93731 0 Loop time of 17.5396 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 = -333.93547402 -333.937311171 -333.937311171 Force two-norm initial, final = 0.730003 5.45215e-11 Force max component initial, final = 0.647509 2.50155e-11 Final line search alpha, max atom move = 1 2.50155e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.776 | 15.776 | 15.776 | 0.0 | 89.94 Neigh | 0.41309 | 0.41309 | 0.41309 | 0.0 | 2.36 Comm | 0.42026 | 0.42026 | 0.42026 | 0.0 | 2.40 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.01 Other | | 0.9287 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45840 ave 45840 max 45840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45840 Ave neighs/atom = 395.172 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 : 1070812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070812 -333.87824 -333.87824 73.242457 -193.86105 6.3956222 407.1928 -333.87824 0 1070900 -333.87929 -333.87929 6.3470277 5.4357145 9.8469605 3.7584082 -333.87929 0 1071000 -333.87929 -333.87929 -2.0300271 -0.34040031 -2.631349 -3.1183319 -333.87929 0 1071100 -333.8793 -333.8793 -0.010492387 -0.00558144 -0.0099912006 -0.01590452 -333.8793 0 1071200 -333.8793 -333.8793 -0.00053595322 0.0010624541 0.00093591997 -0.0036062337 -333.8793 0 1071256 -333.8793 -333.8793 -2.3709133e-07 1.841758e-06 1.6748907e-06 -4.2279226e-06 -333.8793 0 Loop time of 12.9695 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 = -333.878237813 -333.879295183 -333.879295183 Force two-norm initial, final = 0.556541 1.01528e-08 Force max component initial, final = 0.486989 5.05606e-09 Final line search alpha, max atom move = 1 5.05606e-09 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.557 | 11.557 | 11.557 | 0.0 | 89.11 Neigh | 0.56951 | 0.56951 | 0.56951 | 0.0 | 4.39 Comm | 0.26125 | 0.26125 | 0.26125 | 0.0 | 2.01 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.01 Other | | 0.5805 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45860 ave 45860 max 45860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45860 Ave neighs/atom = 395.345 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 : 1071256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071256 -333.84002 -333.84002 47.883713 -133.48962 5.9538927 271.18687 -333.84002 0 1071300 -333.84048 -333.84048 -11.642588 -3.097792 -5.2963512 -26.53362 -333.84048 0 1071400 -333.8405 -333.8405 -0.35950079 -0.44219331 -0.22452503 -0.41178404 -333.8405 0 1071500 -333.8405 -333.8405 -0.012527348 -0.0088210011 -0.012121383 -0.01663966 -333.8405 0 1071600 -333.8405 -333.8405 -0.0012535846 -0.00080572809 -0.00080419582 -0.00215083 -333.8405 0 1071671 -333.8405 -333.8405 0.00018423488 0.00066766154 -0.00014392254 2.8965643e-05 -333.8405 0 Loop time of 11.9461 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.840024524 -333.840497946 -333.840497946 Force two-norm initial, final = 0.373018 8.55029e-07 Force max component initial, final = 0.324372 7.98744e-07 Final line search alpha, max atom move = 1 7.98744e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.638 | 10.638 | 10.638 | 0.0 | 89.05 Neigh | 0.53399 | 0.53399 | 0.53399 | 0.0 | 4.47 Comm | 0.17079 | 0.17079 | 0.17079 | 0.0 | 1.43 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.01 Other | | 0.6021 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45856 ave 45856 max 45856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45856 Ave neighs/atom = 395.31 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071671 -333.82167 -333.82167 26.64976 -58.532162 6.72142 131.76002 -333.82167 0 1071700 -333.82178 -333.82178 -1.6901519 -0.69485482 -2.0232526 -2.3523483 -333.82178 0 1071800 -333.82179 -333.82179 0.40394907 0.29253218 1.6984794 -0.77916439 -333.82179 0 1071900 -333.82179 -333.82179 -0.10032373 -0.10137065 -0.42339527 0.22379471 -333.82179 0 1072000 -333.82179 -333.82179 0.088363035 0.37613504 -0.928064 0.81701807 -333.82179 0 1072100 -333.82179 -333.82179 -0.0064100747 -0.0067862402 -0.0048040535 -0.0076399305 -333.82179 0 1072200 -333.82179 -333.82179 -0.0019691484 -0.0035845599 -0.0015040181 -0.00081886733 -333.82179 0 1072300 -333.82179 -333.82179 -8.2255718e-06 -4.2488452e-05 1.5940451e-05 1.8712855e-06 -333.82179 0 1072400 -333.82179 -333.82179 -9.4328253e-09 5.2408397e-07 2.8194865e-07 -8.3433109e-07 -333.82179 0 1072500 -333.82179 -333.82179 -1.8985083e-08 -2.6086496e-08 -1.3360098e-08 -1.7508655e-08 -333.82179 0 1072598 -333.82179 -333.82179 1.4877279e-09 3.2010634e-11 1.660508e-09 2.770665e-09 -333.82179 0 Loop time of 26.0772 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 = -333.821668358 -333.821786249 -333.821786249 Force two-norm initial, final = 0.178528 4.39993e-12 Force max component initial, final = 0.157615 3.31427e-12 Final line search alpha, max atom move = 1 3.31427e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.178 | 24.178 | 24.178 | 0.0 | 92.72 Neigh | 0.22443 | 0.22443 | 0.22443 | 0.0 | 0.86 Comm | 0.51127 | 0.51127 | 0.51127 | 0.0 | 1.96 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.0024066 | 0.0024066 | 0.0024066 | 0.0 | 0.01 Other | | 1.16 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45880 ave 45880 max 45880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45880 Ave neighs/atom = 395.517 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 : 1072598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072598 -333.82368 -333.82368 -7.3145526 -1.5328342 1.8242908 -22.235115 -333.82368 0 1072600 -333.82368 -333.82368 -11.383691 -17.342343 -21.613556 4.8048276 -333.82368 0 1072700 -333.82369 -333.82369 0.54176141 0.32480465 0.70895732 0.59152226 -333.82369 0 1072800 -333.82369 -333.82369 0.06431796 0.0041537222 0.093402713 0.095397447 -333.82369 0 1072878 -333.82369 -333.82369 0.0076263624 0.016145295 -0.0056043881 0.01233818 -333.82369 0 Loop time of 7.90986 on 1 procs for 280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.82367929 -333.823693857 -333.823693857 Force two-norm initial, final = 0.0306281 4.06324e-05 Force max component initial, final = 0.0265994 1.93141e-05 Final line search alpha, max atom move = 1 1.93141e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3883 | 7.3883 | 7.3883 | 0.0 | 93.41 Neigh | 0.04948 | 0.04948 | 0.04948 | 0.0 | 0.63 Comm | 0.13283 | 0.13283 | 0.13283 | 0.0 | 1.68 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.01 Other | | 0.3384 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45888 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45888 Ave neighs/atom = 395.586 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 : 1072878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072878 -333.84607 -333.84607 -32.527237 70.315394 -4.756262 -163.14084 -333.84607 0 1072900 -333.84622 -333.84622 -21.423427 -5.2638299 -27.746582 -31.259869 -333.84622 0 1073000 -333.84624 -333.84624 0.24158657 0.90726823 1.8948395 -2.077348 -333.84624 0 1073100 -333.84624 -333.84624 -0.092417977 0.043037859 -0.27182983 -0.048461959 -333.84624 0 1073200 -333.84624 -333.84624 -0.044101647 -0.082800252 -0.040079257 -0.0094254314 -333.84624 0 1073217 -333.84624 -333.84624 0.0088768515 0.01669235 -0.0011972784 0.011135483 -333.84624 0 Loop time of 9.87203 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.846073261 -333.846244039 -333.846244039 Force two-norm initial, final = 0.219317 2.54797e-05 Force max component initial, final = 0.19516 1.99664e-05 Final line search alpha, max atom move = 1 1.99664e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.657 | 8.657 | 8.657 | 0.0 | 87.69 Neigh | 0.48471 | 0.48471 | 0.48471 | 0.0 | 4.91 Comm | 0.17408 | 0.17408 | 0.17408 | 0.0 | 1.76 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.01 Other | | 0.5553 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45916 ave 45916 max 45916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45916 Ave neighs/atom = 395.828 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 : 1073217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073217 -333.88835 -333.88835 -58.369253 129.178 -7.3174797 -296.96828 -333.88835 0 1073300 -333.88891 -333.88891 2.1051255 1.6628552 1.3598394 3.2926819 -333.88891 0 1073400 -333.88892 -333.88892 -1.0459378 -2.6295512 -0.12297946 -0.38528267 -333.88892 0 1073500 -333.88892 -333.88892 0.066573229 0.029351831 0.26668475 -0.096316898 -333.88892 0 1073600 -333.88892 -333.88892 0.0033204275 -0.028156154 -0.0019589927 0.040076429 -333.88892 0 1073700 -333.88892 -333.88892 -9.6020406e-05 8.615087e-06 -9.4762795e-05 -0.00020191351 -333.88892 0 1073800 -333.88892 -333.88892 -5.6576284e-06 2.4896211e-06 -5.9799823e-06 -1.3482524e-05 -333.88892 0 1073900 -333.88892 -333.88892 -3.3599677e-08 -3.3876943e-07 -1.6155167e-07 3.9952207e-07 -333.88892 0 1074000 -333.88892 -333.88892 1.9837582e-08 2.7704679e-08 1.4188156e-08 1.7619911e-08 -333.88892 0 1074058 -333.88892 -333.88892 1.3579114e-09 1.2074845e-09 -2.7543297e-09 5.6205793e-09 -333.88892 0 Loop time of 24.2192 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 = -333.888351812 -333.888923856 -333.888923856 Force two-norm initial, final = 0.399841 9.00201e-12 Force max component initial, final = 0.355233 6.72365e-12 Final line search alpha, max atom move = 1 6.72365e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.016 | 22.016 | 22.016 | 0.0 | 90.90 Neigh | 0.58667 | 0.58667 | 0.58667 | 0.0 | 2.42 Comm | 0.39573 | 0.39573 | 0.39573 | 0.0 | 1.63 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.038549 | 0.038549 | 0.038549 | 0.0 | 0.16 Other | | 1.181 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45933 ave 45933 max 45933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45933 Ave neighs/atom = 395.974 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 : 1074058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074058 -333.94931 -333.94931 -81.767951 189.74855 -8.4937101 -426.5587 -333.94931 0 1074100 -333.95041 -333.95041 -11.928564 -3.1951989 -17.182841 -15.407653 -333.95041 0 1074200 -333.95049 -333.95049 3.7024535 6.7124416 0.20044412 4.1944747 -333.95049 0 1074300 -333.95049 -333.95049 -0.97279749 0.002770727 -2.0438721 -0.87729111 -333.95049 0 1074400 -333.95049 -333.95049 0.15954675 0.098346916 -0.70974452 1.0900378 -333.95049 0 1074500 -333.95049 -333.95049 -0.00097899683 -0.0036042803 -0.0014238553 0.0020911451 -333.95049 0 1074510 -333.95049 -333.95049 -0.0089105864 0.040518964 -0.00019219101 -0.067058532 -333.95049 0 Loop time of 13.2976 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 = -333.949309096 -333.950492018 -333.950492018 Force two-norm initial, final = 0.576009 9.51524e-05 Force max component initial, final = 0.510195 8.02132e-05 Final line search alpha, max atom move = 1 8.02132e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.798 | 11.798 | 11.798 | 0.0 | 88.72 Neigh | 0.68718 | 0.68718 | 0.68718 | 0.0 | 5.17 Comm | 0.19322 | 0.19322 | 0.19322 | 0.0 | 1.45 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.03768 | 0.03768 | 0.03768 | 0.0 | 0.28 Other | | 0.5813 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45926 ave 45926 max 45926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45926 Ave neighs/atom = 395.914 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 : 1074510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074510 -334.02764 -334.02764 -105.01048 232.16197 -13.198828 -533.99459 -334.02764 0 1074600 -334.02954 -334.02954 3.1170573 -1.0473177 5.0269201 5.3715693 -334.02954 0 1074700 -334.02957 -334.02957 0.089333461 -0.044116242 -0.017266405 0.32938303 -334.02957 0 1074800 -334.02957 -334.02957 0.2696546 0.14827048 0.86235209 -0.20165877 -334.02957 0 1074900 -334.02957 -334.02957 0.010798148 0.022408699 0.069192747 -0.059207003 -334.02957 0 1075000 -334.02957 -334.02957 0.014614335 0.0079804223 -0.0051836963 0.04104628 -334.02957 0 1075100 -334.02957 -334.02957 0.0032880553 0.014694171 0.0057451079 -0.010575113 -334.02957 0 1075173 -334.02957 -334.02957 -0.0024245189 0.00030662824 -0.0056442775 -0.0019359075 -334.02957 0 Loop time of 19.8019 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.027636172 -334.029574385 -334.029574385 Force two-norm initial, final = 0.719148 8.95032e-06 Force max component initial, final = 0.638603 6.74915e-06 Final line search alpha, max atom move = 1 6.74915e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.456 | 17.456 | 17.456 | 0.0 | 88.15 Neigh | 1.1489 | 1.1489 | 1.1489 | 0.0 | 5.80 Comm | 0.39648 | 0.39648 | 0.39648 | 0.0 | 2.00 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0015712 | 0.0015712 | 0.0015712 | 0.0 | 0.01 Other | | 0.7984 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45956 ave 45956 max 45956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45956 Ave neighs/atom = 396.172 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075173 -334.12131 -334.12131 -132.30576 261.7301 -11.627637 -647.01974 -334.12131 0 1075200 -334.12369 -334.12369 -19.393219 -14.437793 -79.956056 36.214194 -334.12369 0 1075300 -334.12407 -334.12407 1.4427294 0.47891067 2.8348486 1.014429 -334.12407 0 1075400 -334.12407 -334.12407 1.0701547 1.0893607 0.52012058 1.600983 -334.12407 0 1075500 -334.12407 -334.12407 -0.18834116 -0.19184785 -0.066452341 -0.30672329 -334.12407 0 1075600 -334.12407 -334.12407 -0.10138597 0.15803799 -0.42195997 -0.040235941 -334.12407 0 1075674 -334.12407 -334.12407 0.012903783 0.028178887 0.04669386 -0.036161398 -334.12407 0 Loop time of 14.8072 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.121309685 -334.124068988 -334.124068988 Force two-norm initial, final = 0.861049 8.31316e-05 Force max component initial, final = 0.773619 5.58221e-05 Final line search alpha, max atom move = 1 5.58221e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.086 | 13.086 | 13.086 | 0.0 | 88.38 Neigh | 0.78412 | 0.78412 | 0.78412 | 0.0 | 5.30 Comm | 0.23115 | 0.23115 | 0.23115 | 0.0 | 1.56 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 0.01 Other | | 0.7043 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45964 ave 45964 max 45964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45964 Ave neighs/atom = 396.241 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 : 1075674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075674 -334.22707 -334.22707 -132.41524 304.77287 -1.51221 -700.50637 -334.22707 0 1075700 -334.2301 -334.2301 19.900069 150.93607 -38.84138 -52.394485 -334.2301 0 1075800 -334.23051 -334.23051 -1.2747604 -1.0245921 -1.9129382 -0.88675099 -334.23051 0 1075900 -334.23051 -334.23051 1.3517376 1.8082988 1.173534 1.0733799 -334.23051 0 1076000 -334.23051 -334.23051 -0.38419339 -0.90458884 0.34962921 -0.59762055 -334.23051 0 1076100 -334.23051 -334.23051 0.017311462 0.32346593 -0.42748602 0.15595448 -334.23051 0 1076200 -334.23051 -334.23051 0.0083339307 0.0087967635 0.0091265679 0.0070784608 -334.23051 0 1076233 -334.23051 -334.23051 -0.00012007228 -0.0010994827 0.00096461639 -0.00022535049 -334.23051 0 Loop time of 16.5167 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 = -334.227067424 -334.230513461 -334.230513461 Force two-norm initial, final = 0.943237 3.17734e-06 Force max component initial, final = 0.837376 1.31366e-06 Final line search alpha, max atom move = 1 1.31366e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.71 | 14.71 | 14.71 | 0.0 | 89.06 Neigh | 0.66505 | 0.66505 | 0.66505 | 0.0 | 4.03 Comm | 0.31788 | 0.31788 | 0.31788 | 0.0 | 1.92 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.01 Other | | 0.8227 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46024 ave 46024 max 46024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46024 Ave neighs/atom = 396.759 Neighbor list builds = 88 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 : 1076233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076233 -334.3407 -334.3407 -139.1996 305.19349 7.8715394 -730.66383 -334.3407 0 1076300 -334.34445 -334.34445 -15.231158 -13.103848 86.481158 -119.07078 -334.34445 0 1076400 -334.34457 -334.34457 0.051021424 -1.4653279 4.0740512 -2.4556591 -334.34457 0 1076500 -334.34458 -334.34458 0.82071185 0.31518463 1.61415 0.5328009 -334.34458 0 1076600 -334.34458 -334.34458 -0.3392952 -0.18757196 -0.38837556 -0.44193807 -334.34458 0 1076700 -334.34458 -334.34458 -0.044364355 -0.054629778 -0.051473743 -0.026989543 -334.34458 0 1076800 -334.34458 -334.34458 0.0040602634 0.0082091189 0.0069362013 -0.00296453 -334.34458 0 1076900 -334.34458 -334.34458 -5.4754842e-06 -2.2001839e-05 -3.210736e-05 3.7682746e-05 -334.34458 0 1077000 -334.34458 -334.34458 -3.0098666e-07 -3.7990455e-07 -3.3943539e-07 -1.8362005e-07 -334.34458 0 1077031 -334.34458 -334.34458 3.2782235e-09 -8.4911342e-09 -6.395236e-09 2.4721041e-08 -334.34458 0 Loop time of 23.2777 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 = -334.340695604 -334.344576462 -334.344576462 Force two-norm initial, final = 0.97906 4.40993e-11 Force max component initial, final = 0.873214 2.95495e-11 Final line search alpha, max atom move = 1 2.95495e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.175 | 21.175 | 21.175 | 0.0 | 90.97 Neigh | 0.61295 | 0.61295 | 0.61295 | 0.0 | 2.63 Comm | 0.36172 | 0.36172 | 0.36172 | 0.0 | 1.55 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.0017586 | 0.0017586 | 0.0017586 | 0.0 | 0.01 Other | | 1.126 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46021 ave 46021 max 46021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46021 Ave neighs/atom = 396.733 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 : 1077031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077031 -334.45675 -334.45675 -139.32118 296.28922 28.327023 -742.57979 -334.45675 0 1077100 -334.46069 -334.46069 -0.89324686 -2.0346053 1.3054339 -1.9505691 -334.46069 0 1077200 -334.4608 -334.4608 0.19054692 0.61581172 0.6644627 -0.70863366 -334.4608 0 1077300 -334.4608 -334.4608 -0.15716386 -0.029961869 -0.18760853 -0.25392118 -334.4608 0 1077400 -334.4608 -334.4608 -0.0057053913 0.10213432 -0.0281397 -0.091110792 -334.4608 0 1077500 -334.4608 -334.4608 -5.5659279e-05 1.4551495e-05 -0.00027757242 9.6043089e-05 -334.4608 0 1077600 -334.4608 -334.4608 8.5393259e-07 -2.7925669e-07 -4.4439551e-07 3.28545e-06 -334.4608 0 1077700 -334.4608 -334.4608 -2.3631592e-09 -2.6198093e-08 2.293187e-08 -3.8232546e-09 -334.4608 0 1077736 -334.4608 -334.4608 8.0314228e-09 3.73708e-09 6.9844836e-09 1.3372705e-08 -334.4608 0 Loop time of 20.6812 on 1 procs for 705 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.456749717 -334.460803575 -334.460803575 Force two-norm initial, final = 0.989009 2.09934e-11 Force max component initial, final = 0.887243 1.59813e-11 Final line search alpha, max atom move = 1 1.59813e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.705 | 18.705 | 18.705 | 0.0 | 90.44 Neigh | 0.72003 | 0.72003 | 0.72003 | 0.0 | 3.48 Comm | 0.32089 | 0.32089 | 0.32089 | 0.0 | 1.55 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0015154 | 0.0015154 | 0.0015154 | 0.0 | 0.01 Other | | 0.9339 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46069 ave 46069 max 46069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46069 Ave neighs/atom = 397.147 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 : 1077736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077736 -334.56866 -334.56866 -132.84814 254.85365 40.956348 -694.3544 -334.56866 0 1077800 -334.57227 -334.57227 43.908503 82.5327 36.975558 12.21725 -334.57227 0 1077900 -334.57244 -334.57244 -0.10619836 0.019644103 -0.80642129 0.4681821 -334.57244 0 1078000 -334.57244 -334.57244 0.34655492 -0.029014628 0.43136822 0.63731116 -334.57244 0 1078100 -334.57244 -334.57244 -0.73063657 -0.59592595 -1.2316346 -0.36434913 -334.57244 0 1078200 -334.57244 -334.57244 0.033348764 0.1523652 0.16336816 -0.21568707 -334.57244 0 1078246 -334.57244 -334.57244 -0.015064403 -0.0065641439 -0.0049317411 -0.033697325 -334.57244 0 Loop time of 15.1965 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.568663545 -334.572443569 -334.572443569 Force two-norm initial, final = 0.917526 5.47735e-05 Force max component initial, final = 0.829424 4.02611e-05 Final line search alpha, max atom move = 1 4.02611e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.207 | 13.207 | 13.207 | 0.0 | 86.91 Neigh | 0.84773 | 0.84773 | 0.84773 | 0.0 | 5.58 Comm | 0.33768 | 0.33768 | 0.33768 | 0.0 | 2.22 Output | 0.020602 | 0.020602 | 0.020602 | 0.0 | 0.14 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.01 Other | | 0.7823 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46049 ave 46049 max 46049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46049 Ave neighs/atom = 396.974 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078246 -334.66922 -334.66922 -109.48331 192.6605 70.323028 -591.43345 -334.66922 0 1078300 -334.67196 -334.67196 -9.7700658 -6.4541003 18.230591 -41.086688 -334.67196 0 1078400 -334.67215 -334.67215 -2.3371399 6.262583 -2.3198573 -10.954146 -334.67215 0 1078500 -334.67215 -334.67215 0.030391645 0.029325261 -0.69644664 0.75829632 -334.67215 0 1078600 -334.67215 -334.67215 -0.20132305 -0.21197751 -0.19611297 -0.19587866 -334.67215 0 1078700 -334.67215 -334.67215 0.42535725 0.056101414 0.010361707 1.2096086 -334.67215 0 1078800 -334.67215 -334.67215 -0.0024782584 -0.0024807746 -0.004378423 -0.0005755775 -334.67215 0 1078885 -334.67215 -334.67215 -0.0028482223 -0.0018362396 -0.0029084694 -0.003799958 -334.67215 0 Loop time of 18.7852 on 1 procs for 639 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.669224873 -334.672151415 -334.672151415 Force two-norm initial, final = 0.778209 6.43288e-06 Force max component initial, final = 0.70631 4.53895e-06 Final line search alpha, max atom move = 1 4.53895e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.764 | 16.764 | 16.764 | 0.0 | 89.24 Neigh | 0.95414 | 0.95414 | 0.95414 | 0.0 | 5.08 Comm | 0.35187 | 0.35187 | 0.35187 | 0.0 | 1.87 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0014145 | 0.0014145 | 0.0014145 | 0.0 | 0.01 Other | | 0.7136 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46079 ave 46079 max 46079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46079 Ave neighs/atom = 397.233 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 : 1078885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078885 -334.75066 -334.75066 -87.717333 115.12486 103.97331 -482.25017 -334.75066 0 1078900 -334.75223 -334.75223 -1.5746982 16.918311 -8.4493922 -13.193013 -334.75223 0 1079000 -334.75258 -334.75258 -2.4080855 -1.0318184 -0.88885934 -5.3035788 -334.75258 0 1079100 -334.7526 -334.7526 0.32779453 0.49973471 0.22452381 0.25912506 -334.7526 0 1079200 -334.7526 -334.7526 -0.25474147 -1.1190709 0.98931016 -0.6344637 -334.7526 0 1079300 -334.7526 -334.7526 -0.0037667702 0.0027637232 -0.0042977263 -0.0097663075 -334.7526 0 1079400 -334.7526 -334.7526 -0.00053876604 -0.00039234809 -0.0015883383 0.00036438828 -334.7526 0 1079500 -334.7526 -334.7526 -1.1859248e-06 -6.367374e-06 -1.1661127e-05 1.4470727e-05 -334.7526 0 1079600 -334.7526 -334.7526 -5.9593937e-08 6.1535705e-07 -4.2849212e-07 -3.6564674e-07 -334.7526 0 1079700 -334.7526 -334.7526 -5.5515977e-08 -1.2234076e-07 1.1024527e-08 -5.5231702e-08 -334.7526 0 1079800 -334.7526 -334.7526 -2.4931144e-09 -3.7202861e-09 -1.6445329e-09 -2.114524e-09 -334.7526 0 1079839 -334.7526 -334.7526 9.9014102e-10 8.3540161e-10 1.2180992e-09 9.1692225e-10 -334.7526 0 Loop time of 27.6805 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 = -334.750662276 -334.752597553 -334.752597553 Force two-norm initial, final = 0.629691 3.14301e-12 Force max component initial, final = 0.575813 1.45417e-12 Final line search alpha, max atom move = 1 1.45417e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.464 | 25.464 | 25.464 | 0.0 | 91.99 Neigh | 0.75788 | 0.75788 | 0.75788 | 0.0 | 2.74 Comm | 0.27947 | 0.27947 | 0.27947 | 0.0 | 1.01 Output | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.00 Modify | 0.0020669 | 0.0020669 | 0.0020669 | 0.0 | 0.01 Other | | 1.177 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 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 : 1079839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079839 -334.80687 -334.80687 -55.599799 30.671412 136.58344 -334.05425 -334.80687 0 1079900 -334.80774 -334.80774 8.4503729 9.340543 14.544874 1.4657021 -334.80774 0 1080000 -334.80779 -334.80779 -2.6568867 -4.906215 1.3388105 -4.4032557 -334.80779 0 1080100 -334.80779 -334.80779 0.69070478 -2.2132444 3.6885382 0.5968206 -334.80779 0 1080200 -334.80779 -334.80779 -0.11972885 -0.3285372 -0.14989166 0.1192423 -334.80779 0 1080300 -334.80779 -334.80779 0.023813269 0.07362005 0.012010289 -0.014190531 -334.80779 0 1080400 -334.80779 -334.80779 0.012894103 0.023986691 0.022084605 -0.007388989 -334.80779 0 1080500 -334.80779 -334.80779 0.0037629883 0.0065134762 -0.00055465377 0.0053301425 -334.80779 0 1080600 -334.80779 -334.80779 -1.1984063e-05 -8.4523499e-06 -1.5123226e-05 -1.2376614e-05 -334.80779 0 1080700 -334.80779 -334.80779 7.6724096e-09 2.3605681e-08 2.6502632e-08 -2.7091084e-08 -334.80779 0 1080800 -334.80779 -334.80779 6.9050876e-10 1.8624804e-09 1.4690499e-09 -1.260004e-09 -334.80779 0 1080811 -334.80779 -334.80779 -1.434865e-09 -3.0150079e-09 1.5315314e-09 -2.8211185e-09 -334.80779 0 Loop time of 27.9423 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.806870694 -334.80778753 -334.80778753 Force two-norm initial, final = 0.44898 5.56657e-12 Force max component initial, final = 0.398809 3.59899e-12 Final line search alpha, max atom move = 1 3.59899e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.79 | 25.79 | 25.79 | 0.0 | 92.30 Neigh | 0.5664 | 0.5664 | 0.5664 | 0.0 | 2.03 Comm | 0.49872 | 0.49872 | 0.49872 | 0.0 | 1.78 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0023561 | 0.0023561 | 0.0023561 | 0.0 | 0.01 Other | | 1.085 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46094 ave 46094 max 46094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46094 Ave neighs/atom = 397.362 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 : 1080811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080811 -334.83408 -334.83408 -17.748329 -72.586151 165.38466 -146.0435 -334.83408 0 1080900 -334.8343 -334.8343 -0.68110313 -1.7210144 0.33840381 -0.66069884 -334.8343 0 1081000 -334.8343 -334.8343 0.48113767 0.7434741 -0.46804116 1.1679801 -334.8343 0 1081100 -334.8343 -334.8343 -0.0043097794 0.012522538 -0.064987745 0.039535868 -334.8343 0 1081200 -334.8343 -334.8343 -0.06565862 -0.095663991 -0.067668017 -0.033643852 -334.8343 0 1081300 -334.8343 -334.8343 0.00071715932 0.00080583961 0.0019648989 -0.00061926057 -334.8343 0 1081366 -334.8343 -334.8343 2.7618433e-06 1.1499057e-05 -7.13223e-05 6.8108773e-05 -334.8343 0 Loop time of 16.2486 on 1 procs for 555 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 = -334.834078385 -334.834304945 -334.834304945 Force two-norm initial, final = 0.283551 1.60881e-07 Force max component initial, final = 0.197427 8.5126e-08 Final line search alpha, max atom move = 1 8.5126e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.97 | 14.97 | 14.97 | 0.0 | 92.13 Neigh | 0.3159 | 0.3159 | 0.3159 | 0.0 | 1.94 Comm | 0.24633 | 0.24633 | 0.24633 | 0.0 | 1.52 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.017737 | 0.017737 | 0.017737 | 0.0 | 0.11 Other | | 0.6986 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081366 -334.8318 -334.8318 5.4504919 -191.30267 173.27428 34.379872 -334.8318 0 1081400 -334.83186 -334.83186 1.4350206 -3.121386 6.2377857 1.1886622 -334.83186 0 1081500 -334.83187 -334.83187 0.354844 -0.91586858 -2.2431885 4.2235891 -334.83187 0 1081600 -334.83187 -334.83187 -0.40108586 -1.4184349 0.55999688 -0.34481956 -334.83187 0 1081700 -334.83187 -334.83187 -0.24921678 -0.38724817 -0.4834466 0.12304443 -334.83187 0 1081800 -334.83187 -334.83187 0.03492558 0.027474544 0.016146243 0.061155954 -334.83187 0 1081900 -334.83187 -334.83187 0.0069329849 0.0067853587 0.0057950886 0.0082185075 -334.83187 0 1082000 -334.83187 -334.83187 0.00013478696 0.00022966026 5.4989909e-05 0.00011971071 -334.83187 0 1082100 -334.83187 -334.83187 -1.0029069e-07 -2.8496825e-07 2.0600514e-07 -2.2190895e-07 -334.83187 0 1082166 -334.83187 -334.83187 -6.9153849e-09 -3.9514703e-09 -1.9646076e-08 2.8513912e-09 -334.83187 0 Loop time of 23.0428 on 1 procs for 800 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 = -334.831800466 -334.831868268 -334.831868268 Force two-norm initial, final = 0.311426 2.93168e-11 Force max component initial, final = 0.22836 2.34478e-11 Final line search alpha, max atom move = 1 2.34478e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.174 | 21.174 | 21.174 | 0.0 | 91.89 Neigh | 0.13186 | 0.13186 | 0.13186 | 0.0 | 0.57 Comm | 0.41429 | 0.41429 | 0.41429 | 0.0 | 1.80 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0020385 | 0.0020385 | 0.0020385 | 0.0 | 0.01 Other | | 1.32 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 1082166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082166 -334.80294 -334.80294 31.245046 -275.62263 189.17955 180.17822 -334.80294 0 1082200 -334.80326 -334.80326 3.6397027 6.7009969 3.8001571 0.41795424 -334.80326 0 1082300 -334.80328 -334.80328 1.1660359 2.6402153 1.5591388 -0.70124631 -334.80328 0 1082400 -334.80328 -334.80328 0.19950091 -0.58013643 0.68222464 0.49641453 -334.80328 0 1082500 -334.80328 -334.80328 -0.17252969 -0.43197088 -0.43309351 0.34747531 -334.80328 0 1082600 -334.80328 -334.80328 -0.14461045 -0.16192665 -0.14152233 -0.13038238 -334.80328 0 1082700 -334.80328 -334.80328 -0.020183367 0.019391821 0.01784661 -0.09778853 -334.80328 0 1082800 -334.80328 -334.80328 0.024809788 0.017280753 0.012972109 0.044176502 -334.80328 0 1082900 -334.80328 -334.80328 0.043339534 0.030983252 0.0385286 0.060506752 -334.80328 0 1083000 -334.80328 -334.80328 0.00030049737 -0.0038986469 -0.0021472718 0.0069474109 -334.80328 0 1083100 -334.80328 -334.80328 -0.0038091465 -0.013255658 0.0018845299 -5.6311185e-05 -334.80328 0 1083200 -334.80328 -334.80328 -0.0043191445 -0.0037557489 -0.0033588058 -0.0058428788 -334.80328 0 1083300 -334.80328 -334.80328 -1.4255758e-07 2.2777818e-06 3.1359919e-06 -5.8414465e-06 -334.80328 0 1083400 -334.80328 -334.80328 -2.7599365e-08 -4.4400939e-08 4.464542e-08 -8.3042575e-08 -334.80328 0 1083500 -334.80328 -334.80328 -8.2016165e-10 -4.532651e-08 3.8217101e-08 4.648924e-09 -334.80328 0 1083575 -334.80328 -334.80328 2.2295362e-10 -1.1268722e-11 -3.070663e-09 3.7507926e-09 -334.80328 0 Loop time of 40.5095 on 1 procs for 1409 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 = -334.802939919 -334.803281347 -334.803281347 Force two-norm initial, final = 0.45825 8.30255e-12 Force max component initial, final = 0.329016 4.47705e-12 Final line search alpha, max atom move = 1 4.47705e-12 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.834 | 37.834 | 37.834 | 0.0 | 93.40 Neigh | 0.12287 | 0.12287 | 0.12287 | 0.0 | 0.30 Comm | 0.65022 | 0.65022 | 0.65022 | 0.0 | 1.61 Output | 0.020994 | 0.020994 | 0.020994 | 0.0 | 0.05 Modify | 0.019709 | 0.019709 | 0.019709 | 0.0 | 0.05 Other | | 1.861 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46097 ave 46097 max 46097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46097 Ave neighs/atom = 397.388 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 : 1083575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083575 -334.75331 -334.75331 67.738286 -324.38845 201.21383 326.38947 -334.75331 0 1083600 -334.7541 -334.7541 8.9867096 0.11510973 16.10449 10.74053 -334.7541 0 1083700 -334.75418 -334.75418 -5.3816956 -9.7059692 -3.9227124 -2.5164052 -334.75418 0 1083800 -334.75418 -334.75418 -0.68462503 0.47624913 -0.52172444 -2.0083998 -334.75418 0 1083900 -334.75418 -334.75418 -0.02343767 -0.0099530734 -0.079438165 0.019078228 -334.75418 0 1084000 -334.75418 -334.75418 -0.00036638971 -0.0041528111 -0.0010191595 0.0040728015 -334.75418 0 1084100 -334.75418 -334.75418 7.2990474e-05 4.3050156e-05 9.4717434e-05 8.1203833e-05 -334.75418 0 1084200 -334.75418 -334.75418 2.9985796e-06 -4.6175424e-06 1.2661204e-05 9.520773e-07 -334.75418 0 1084261 -334.75418 -334.75418 1.8768557e-08 -7.9659713e-08 1.6787824e-07 -3.1912859e-08 -334.75418 0 Loop time of 20.2145 on 1 procs for 686 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.753310886 -334.754181596 -334.754181596 Force two-norm initial, final = 0.610159 2.51408e-10 Force max component initial, final = 0.389636 2.00385e-10 Final line search alpha, max atom move = 1 2.00385e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.768 | 17.768 | 17.768 | 0.0 | 87.90 Neigh | 0.84667 | 0.84667 | 0.84667 | 0.0 | 4.19 Comm | 0.33769 | 0.33769 | 0.33769 | 0.0 | 1.67 Output | 0.020666 | 0.020666 | 0.020666 | 0.0 | 0.10 Modify | 0.0019443 | 0.0019443 | 0.0019443 | 0.0 | 0.01 Other | | 1.239 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46063 ave 46063 max 46063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46063 Ave neighs/atom = 397.095 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 : 1084261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084261 -334.69011 -334.69011 80.613658 -360.25021 195.5137 406.57748 -334.69011 0 1084300 -334.69136 -334.69136 15.506108 31.278483 -12.830509 28.070351 -334.69136 0 1084400 -334.69143 -334.69143 -1.3224694 -1.1509702 0.3564085 -3.1728465 -334.69143 0 1084500 -334.69143 -334.69143 -0.25216846 -0.4163397 0.245836 -0.58600168 -334.69143 0 1084600 -334.69143 -334.69143 0.12194418 -0.4313014 -0.080794919 0.87792885 -334.69143 0 1084700 -334.69143 -334.69143 3.3839277e-05 -0.0010516028 -0.00023376246 0.0013868831 -334.69143 0 1084794 -334.69143 -334.69143 8.3438181e-07 1.018397e-05 -1.127604e-05 3.5952151e-06 -334.69143 0 Loop time of 15.6085 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 = -334.690106272 -334.69143156 -334.69143156 Force two-norm initial, final = 0.704045 1.9372e-08 Force max component initial, final = 0.485409 1.34611e-08 Final line search alpha, max atom move = 1 1.34611e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.003 | 14.003 | 14.003 | 0.0 | 89.71 Neigh | 0.43854 | 0.43854 | 0.43854 | 0.0 | 2.81 Comm | 0.27342 | 0.27342 | 0.27342 | 0.0 | 1.75 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 0.01 Other | | 0.8917 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46038 ave 46038 max 46038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46038 Ave neighs/atom = 396.879 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 : 1084794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084794 -334.62065 -334.62065 84.563928 -370.59708 177.4106 446.87826 -334.62065 0 1084800 -334.62169 -334.62169 37.310626 28.038271 54.249417 29.644189 -334.62169 0 1084900 -334.6222 -334.6222 0.052487713 -0.4229841 0.49043438 0.090012861 -334.6222 0 1085000 -334.6222 -334.6222 0.54755644 0.70542769 0.61320673 0.32403489 -334.6222 0 1085100 -334.6222 -334.6222 0.39033568 -0.096991514 0.27465436 0.99334421 -334.6222 0 1085200 -334.6222 -334.6222 -0.04175852 -0.18530085 0.055769269 0.0042560239 -334.6222 0 1085300 -334.6222 -334.6222 -0.033194993 -0.084515539 0.0012951542 -0.016364595 -334.6222 0 1085400 -334.6222 -334.6222 -0.014909924 -0.02958392 -0.0087856645 -0.0063601886 -334.6222 0 1085477 -334.6222 -334.6222 -0.00060131973 -0.0038993065 -0.0040428817 0.006138229 -334.6222 0 Loop time of 19.8563 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 = -334.620651202 -334.622204575 -334.622204575 Force two-norm initial, final = 0.741827 1.00444e-05 Force max component initial, final = 0.533585 7.32814e-06 Final line search alpha, max atom move = 1 7.32814e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.853 | 17.853 | 17.853 | 0.0 | 89.91 Neigh | 0.47469 | 0.47469 | 0.47469 | 0.0 | 2.39 Comm | 0.44444 | 0.44444 | 0.44444 | 0.0 | 2.24 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.038498 | 0.038498 | 0.038498 | 0.0 | 0.19 Other | | 1.045 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45994 ave 45994 max 45994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45994 Ave neighs/atom = 396.5 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 : 1085477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085477 -334.55174 -334.55174 88.226567 -346.17939 160.00503 450.85406 -334.55174 0 1085500 -334.55313 -334.55313 44.677058 66.765942 22.938201 44.327031 -334.55313 0 1085600 -334.55327 -334.55327 -1.7187647 -2.4624117 -0.73235377 -1.9615287 -334.55327 0 1085700 -334.55327 -334.55327 -0.1043394 -0.29094568 -0.33368314 0.31161064 -334.55327 0 1085800 -334.55327 -334.55327 -0.29652523 -0.45157853 -0.3255045 -0.11249267 -334.55327 0 1085900 -334.55327 -334.55327 0.0065639825 0.0088827202 0.0043658896 0.0064433377 -334.55327 0 1086000 -334.55327 -334.55327 1.3882387e-05 7.4339199e-05 1.948424e-05 -5.2176278e-05 -334.55327 0 1086100 -334.55327 -334.55327 -1.7616395e-05 -8.9231711e-06 -2.4802496e-05 -1.9123519e-05 -334.55327 0 1086184 -334.55327 -334.55327 4.6378997e-07 2.91731e-07 7.2358957e-08 1.02728e-06 -334.55327 0 Loop time of 20.2148 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 = -334.551735504 -334.55326959 -334.55326959 Force two-norm initial, final = 0.722563 1.41746e-09 Force max component initial, final = 0.538399 1.22659e-09 Final line search alpha, max atom move = 1 1.22659e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.559 | 18.559 | 18.559 | 0.0 | 91.81 Neigh | 0.29181 | 0.29181 | 0.29181 | 0.0 | 1.44 Comm | 0.2966 | 0.2966 | 0.2966 | 0.0 | 1.47 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0018713 | 0.0018713 | 0.0018713 | 0.0 | 0.01 Other | | 1.065 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45792 ave 45792 max 45792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45792 Ave neighs/atom = 394.759 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 : 1086184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086184 -334.48895 -334.48895 82.781249 -301.78225 134.78836 415.33763 -334.48895 0 1086200 -334.49002 -334.49002 0.23258236 54.603684 16.252415 -70.158352 -334.49002 0 1086300 -334.4902 -334.4902 4.0905523 4.3802795 2.0938604 5.797517 -334.4902 0 1086400 -334.49021 -334.49021 0.062931917 -0.31697121 0.57181177 -0.066044801 -334.49021 0 1086500 -334.49021 -334.49021 0.00058982853 0.022928541 0.0042607621 -0.025419818 -334.49021 0 1086600 -334.49021 -334.49021 0.00077929321 0.00080299926 0.00063453441 0.00090034595 -334.49021 0 1086694 -334.49021 -334.49021 -2.2600569e-06 -2.5606802e-06 -1.9249643e-06 -2.2945261e-06 -334.49021 0 Loop time of 15.0344 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 = -334.488948888 -334.490212072 -334.490212072 Force two-norm initial, final = 0.65014 1.33102e-08 Force max component initial, final = 0.496053 3.05946e-09 Final line search alpha, max atom move = 1 3.05946e-09 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.218 | 13.218 | 13.218 | 0.0 | 87.92 Neigh | 0.78697 | 0.78697 | 0.78697 | 0.0 | 5.23 Comm | 0.2439 | 0.2439 | 0.2439 | 0.0 | 1.62 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.021683 | 0.021683 | 0.021683 | 0.0 | 0.14 Other | | 0.7634 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45794 ave 45794 max 45794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45794 Ave neighs/atom = 394.776 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 : 1086694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086694 -334.43632 -334.43632 63.54468 -265.23877 108.96846 346.90435 -334.43632 0 1086700 -334.43691 -334.43691 18.002691 20.802246 23.812255 9.3935704 -334.43691 0 1086800 -334.4372 -334.4372 1.2031028 1.852127 8.5032232 -6.7460418 -334.4372 0 1086900 -334.4372 -334.4372 0.45877565 -0.98014611 0.42246367 1.9340094 -334.4372 0 1087000 -334.4372 -334.4372 0.043656564 -0.46636144 0.36089089 0.23644024 -334.4372 0 1087100 -334.4372 -334.4372 -0.11069812 -0.13340614 -0.47518922 0.27650101 -334.4372 0 1087200 -334.4372 -334.4372 0.0038410957 0.016535342 0.015534828 -0.020546883 -334.4372 0 1087300 -334.4372 -334.4372 -0.026295819 -0.033579874 -0.037647769 -0.0076598148 -334.4372 0 1087400 -334.4372 -334.4372 0.017918833 0.01922266 0.01908138 0.015452459 -334.4372 0 1087410 -334.4372 -334.4372 -0.0039167179 -0.0057800061 -0.0020784914 -0.0038916561 -334.4372 0 Loop time of 20.5542 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 = -334.436322941 -334.437202576 -334.437202576 Force two-norm initial, final = 0.550901 9.13147e-06 Force max component initial, final = 0.414372 6.9063e-06 Final line search alpha, max atom move = 1 6.9063e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.817 | 18.817 | 18.817 | 0.0 | 91.55 Neigh | 0.34262 | 0.34262 | 0.34262 | 0.0 | 1.67 Comm | 0.3222 | 0.3222 | 0.3222 | 0.0 | 1.57 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.022155 | 0.022155 | 0.022155 | 0.0 | 0.11 Other | | 1.049 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45782 ave 45782 max 45782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45782 Ave neighs/atom = 394.672 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 : 1087410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087410 -334.39707 -334.39707 53.467722 -185.62822 74.691358 271.34003 -334.39707 0 1087500 -334.39757 -334.39757 -1.939963 0.41104711 -0.54393899 -5.6869972 -334.39757 0 1087600 -334.39757 -334.39757 -0.24483377 1.9536876 -1.6426133 -1.0455756 -334.39757 0 1087700 -334.39757 -334.39757 -0.011826482 -0.27965557 -0.074888164 0.31906429 -334.39757 0 1087800 -334.39757 -334.39757 0.00072413859 -0.02361572 -0.0094898087 0.035277944 -334.39757 0 1087900 -334.39757 -334.39757 -0.0052718521 -0.012245636 -0.0016754309 -0.0018944892 -334.39757 0 1088000 -334.39757 -334.39757 -8.6380755e-05 -9.6956294e-06 4.6585234e-05 -0.00029603187 -334.39757 0 1088100 -334.39757 -334.39757 1.4178454e-07 1.1768339e-06 2.0810296e-06 -2.8325099e-06 -334.39757 0 1088161 -334.39757 -334.39757 -4.3327416e-08 -4.3871383e-08 -5.2414144e-08 -3.3696722e-08 -334.39757 0 Loop time of 21.2635 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 = -334.397072517 -334.397571326 -334.397571326 Force two-norm initial, final = 0.412624 1.23506e-10 Force max component initial, final = 0.324146 6.26152e-11 Final line search alpha, max atom move = 1 6.26152e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.777 | 19.777 | 19.777 | 0.0 | 93.01 Neigh | 0.16539 | 0.16539 | 0.16539 | 0.0 | 0.78 Comm | 0.3181 | 0.3181 | 0.3181 | 0.0 | 1.50 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0019119 | 0.0019119 | 0.0019119 | 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: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45774 ave 45774 max 45774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45774 Ave neighs/atom = 394.603 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 : 1088161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088161 -334.37345 -334.37345 14.293651 -139.87104 38.634998 144.11699 -334.37345 0 1088200 -334.37362 -334.37362 4.1837264 3.9195196 6.9675781 1.6640814 -334.37362 0 1088300 -334.37362 -334.37362 -1.2539996 0.46948861 -3.3963852 -0.83510205 -334.37362 0 1088400 -334.37362 -334.37362 -0.49511848 -0.81975568 0.2929769 -0.95857667 -334.37362 0 1088500 -334.37362 -334.37362 0.29291053 0.50776444 0.19529588 0.17567128 -334.37362 0 1088600 -334.37362 -334.37362 0.0035467101 0.000782253 -0.0093057394 0.019163617 -334.37362 0 1088700 -334.37362 -334.37362 0.00035273463 -0.00044845693 -0.0011607936 0.0026674544 -334.37362 0 1088707 -334.37362 -334.37362 0.000294512 0.0047184808 -0.0074229614 0.0035880166 -334.37362 0 Loop time of 15.5468 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 = -334.373454271 -334.373624756 -334.373624756 Force two-norm initial, final = 0.250183 1.14013e-05 Force max component initial, final = 0.172178 8.8681e-06 Final line search alpha, max atom move = 1 8.8681e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.271 | 14.271 | 14.271 | 0.0 | 91.80 Neigh | 0.17628 | 0.17628 | 0.17628 | 0.0 | 1.13 Comm | 0.28173 | 0.28173 | 0.28173 | 0.0 | 1.81 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.01 Other | | 0.8159 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45806 ave 45806 max 45806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45806 Ave neighs/atom = 394.879 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088707 -334.36664 -334.36664 7.7766626 -37.29727 10.74052 49.886738 -334.36664 0 1088800 -334.36666 -334.36666 -0.19568349 -0.28249652 -1.4438087 1.1392547 -334.36666 0 1088900 -334.36666 -334.36666 0.37968686 -0.39101656 0.53146763 0.99860952 -334.36666 0 1089000 -334.36666 -334.36666 0.091342903 -0.14980561 0.039372385 0.38446193 -334.36666 0 1089100 -334.36666 -334.36666 -0.036035355 -0.028195789 -0.071710518 -0.0081997587 -334.36666 0 1089200 -334.36666 -334.36666 0.0078620392 0.0077503672 0.0081768633 0.007658887 -334.36666 0 1089300 -334.36666 -334.36666 0.001132559 0.0018333403 0.0011982989 0.00036603782 -334.36666 0 1089400 -334.36666 -334.36666 0.00021553763 0.00022402758 0.00034175507 8.0830241e-05 -334.36666 0 1089445 -334.36666 -334.36666 -2.0844824e-06 0.0001060094 -0.00011410093 1.8380798e-06 -334.36666 0 Loop time of 20.829 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.366638107 -334.366660625 -334.366660625 Force two-norm initial, final = 0.0776689 1.87958e-07 Force max component initial, final = 0.0596017 1.36321e-07 Final line search alpha, max atom move = 1 1.36321e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.519 | 19.519 | 19.519 | 0.0 | 93.71 Neigh | 0.13667 | 0.13667 | 0.13667 | 0.0 | 0.66 Comm | 0.28329 | 0.28329 | 0.28329 | 0.0 | 1.36 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.0018589 | 0.0018589 | 0.0018589 | 0.0 | 0.01 Other | | 0.8875 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45822 ave 45822 max 45822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45822 Ave neighs/atom = 395.017 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 : 1089445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089445 -334.37701 -334.37701 -23.189058 38.317335 -24.116472 -83.768037 -334.37701 0 1089500 -334.37706 -334.37706 -0.99543369 -0.92032915 -1.1402148 -0.92575707 -334.37706 0 1089600 -334.37706 -334.37706 -1.4231829 -2.321189 -1.0415638 -0.90679582 -334.37706 0 1089700 -334.37706 -334.37706 0.27658087 -0.36455653 0.27929525 0.91500388 -334.37706 0 1089800 -334.37706 -334.37706 0.35475447 0.37657736 0.32487078 0.36281525 -334.37706 0 1089900 -334.37706 -334.37706 0.0083097871 0.068495801 0.039861386 -0.083427825 -334.37706 0 1089980 -334.37706 -334.37706 -0.00010437757 2.3762773e-05 -0.00058538981 0.00024849432 -334.37706 0 Loop time of 15.2571 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 = -334.377012117 -334.377062381 -334.377062381 Force two-norm initial, final = 0.116756 2.38404e-06 Force max component initial, final = 0.100082 6.99387e-07 Final line search alpha, max atom move = 1 6.99387e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14 | 14 | 14 | 0.0 | 91.76 Neigh | 0.134 | 0.134 | 0.134 | 0.0 | 0.88 Comm | 0.3136 | 0.3136 | 0.3136 | 0.0 | 2.06 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.01 Other | | 0.8083 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45846 ave 45846 max 45846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45846 Ave neighs/atom = 395.224 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089980 -334.40394 -334.40394 -37.433884 127.29271 -54.077169 -185.51719 -334.40394 0 1090000 -334.40414 -334.40414 -8.8096482 -27.679868 -14.243268 15.494191 -334.40414 0 1090100 -334.40418 -334.40418 9.9579627 6.2722218 5.6155591 17.986107 -334.40418 0 1090200 -334.40418 -334.40418 -0.039228227 -0.19651151 0.030837256 0.047989571 -334.40418 0 1090300 -334.40418 -334.40418 -0.006443482 0.015022408 -0.015631804 -0.01872105 -334.40418 0 1090400 -334.40418 -334.40418 9.819875e-05 0.0026579902 -0.0029546707 0.00059127678 -334.40418 0 1090457 -334.40418 -334.40418 -1.0039586e-05 -1.3811127e-05 -6.1990958e-06 -1.0108535e-05 -334.40418 0 Loop time of 13.85 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 = -334.403943154 -334.404181376 -334.404181376 Force two-norm initial, final = 0.283273 3.12458e-08 Force max component initial, final = 0.22164 1.64977e-08 Final line search alpha, max atom move = 1 1.64977e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.732 | 12.732 | 12.732 | 0.0 | 91.93 Neigh | 0.38847 | 0.38847 | 0.38847 | 0.0 | 2.80 Comm | 0.12024 | 0.12024 | 0.12024 | 0.0 | 0.87 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.01 Other | | 0.6081 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45866 ave 45866 max 45866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45866 Ave neighs/atom = 395.397 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090457 -334.44594 -334.44594 -61.333472 188.91324 -82.034212 -290.87944 -334.44594 0 1090500 -334.44647 -334.44647 12.913141 22.70575 15.054107 0.97956624 -334.44647 0 1090600 -334.44652 -334.44652 -0.42790112 -0.86511591 -3.3482513 2.9296639 -334.44652 0 1090700 -334.44652 -334.44652 -0.094084372 -0.11041972 -0.046740506 -0.12509289 -334.44652 0 1090800 -334.44652 -334.44652 -0.0069551692 -0.012389058 -0.0088377108 0.00036126132 -334.44652 0 1090900 -334.44652 -334.44652 -5.1937143e-05 -0.0002882282 -0.00021286835 0.00034528512 -334.44652 0 1091000 -334.44652 -334.44652 -1.6011666e-07 -2.681525e-06 2.6089906e-06 -4.0781558e-07 -334.44652 0 1091092 -334.44652 -334.44652 -1.4234426e-08 -2.7750277e-08 -8.0988969e-09 -6.8541048e-09 -334.44652 0 Loop time of 18.4849 on 1 procs for 635 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.445942662 -334.446520308 -334.446520308 Force two-norm initial, final = 0.436224 4.68373e-11 Force max component initial, final = 0.347497 3.31435e-11 Final line search alpha, max atom move = 1 3.31435e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.749 | 16.749 | 16.749 | 0.0 | 90.61 Neigh | 0.59593 | 0.59593 | 0.59593 | 0.0 | 3.22 Comm | 0.33823 | 0.33823 | 0.33823 | 0.0 | 1.83 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0016258 | 0.0016258 | 0.0016258 | 0.0 | 0.01 Other | | 0.8002 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45867 ave 45867 max 45867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45867 Ave neighs/atom = 395.405 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091092 -334.50069 -334.50069 -68.11067 264.47987 -115.98944 -352.82244 -334.50069 0 1091100 -334.50132 -334.50132 -9.1166233 -16.278003 -37.530963 26.459096 -334.50132 0 1091200 -334.50163 -334.50163 -2.7993101 -2.7984648 -0.67470163 -4.9247639 -334.50163 0 1091300 -334.50163 -334.50163 -0.5849732 -1.0874954 -0.54749009 -0.11993416 -334.50163 0 1091400 -334.50163 -334.50163 -1.0509968 -1.2153466 -0.77170359 -1.1659403 -334.50163 0 1091500 -334.50163 -334.50163 0.024604762 0.043073948 -0.0089025618 0.039642901 -334.50163 0 1091600 -334.50163 -334.50163 -0.0040381276 0.00010252797 -0.013150806 0.00093389524 -334.50163 0 1091687 -334.50163 -334.50163 0.00029368455 0.00045119519 -8.1540447e-05 0.00051139891 -334.50163 0 Loop time of 17.1975 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 = -334.500687665 -334.501631082 -334.501631082 Force two-norm initial, final = 0.558212 9.47134e-07 Force max component initial, final = 0.421457 6.10942e-07 Final line search alpha, max atom move = 1 6.10942e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.838 | 15.838 | 15.838 | 0.0 | 92.10 Neigh | 0.46111 | 0.46111 | 0.46111 | 0.0 | 2.68 Comm | 0.23565 | 0.23565 | 0.23565 | 0.0 | 1.37 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0015643 | 0.0015643 | 0.0015643 | 0.0 | 0.01 Other | | 0.6608 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45890 ave 45890 max 45890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45890 Ave neighs/atom = 395.603 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091687 -334.56488 -334.56488 -72.459689 319.79945 -137.9913 -399.18722 -334.56488 0 1091700 -334.56591 -334.56591 3.6063321 21.831202 -3.9530709 -7.0591351 -334.56591 0 1091800 -334.56616 -334.56616 -1.7806212 -0.67467867 -2.2595685 -2.4076163 -334.56616 0 1091900 -334.56617 -334.56617 -0.66304905 0.61880602 -0.17593987 -2.4320133 -334.56617 0 1092000 -334.56617 -334.56617 -0.17431026 -0.59061615 0.67080501 -0.60311963 -334.56617 0 1092100 -334.56617 -334.56617 0.031441155 0.028590722 0.046047176 0.019685568 -334.56617 0 1092143 -334.56617 -334.56617 -0.0053858616 -0.02394345 0.003640631 0.0041452342 -334.56617 0 Loop time of 13.4827 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.564884183 -334.56616561 -334.56616561 Force two-norm initial, final = 0.648488 2.95493e-05 Force max component initial, final = 0.476789 2.85867e-05 Final line search alpha, max atom move = 1 2.85867e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.146 | 12.146 | 12.146 | 0.0 | 90.08 Neigh | 0.48101 | 0.48101 | 0.48101 | 0.0 | 3.57 Comm | 0.30395 | 0.30395 | 0.30395 | 0.0 | 2.25 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.01 Other | | 0.5507 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45906 ave 45906 max 45906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45906 Ave neighs/atom = 395.741 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 : 1092143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092143 -334.63408 -334.63408 -79.839406 350.92446 -162.46227 -427.98041 -334.63408 0 1092200 -334.6355 -334.6355 11.357021 11.030543 14.896389 8.1441319 -334.6355 0 1092300 -334.63559 -334.63559 -3.2061445 -1.8570547 -4.6718943 -3.0894845 -334.63559 0 1092400 -334.63559 -334.63559 0.24901289 -0.032108955 0.82693557 -0.047787955 -334.63559 0 1092500 -334.63559 -334.63559 0.04070548 -0.07567373 -0.0043326945 0.20212287 -334.63559 0 1092600 -334.63559 -334.63559 0.0045870339 -0.050549268 0.079696666 -0.015386297 -334.63559 0 1092700 -334.63559 -334.63559 -0.042548987 -0.073473309 -0.024322645 -0.029851006 -334.63559 0 1092793 -334.63559 -334.63559 0.022104559 0.0097253708 0.026126995 0.030461312 -334.63559 0 Loop time of 19.11 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 = -334.634080924 -334.635590596 -334.635590596 Force two-norm initial, final = 0.705425 5.00111e-05 Force max component initial, final = 0.511118 3.63834e-05 Final line search alpha, max atom move = 1 3.63834e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.648 | 16.648 | 16.648 | 0.0 | 87.12 Neigh | 0.80551 | 0.80551 | 0.80551 | 0.0 | 4.22 Comm | 0.3216 | 0.3216 | 0.3216 | 0.0 | 1.68 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0016778 | 0.0016778 | 0.0016778 | 0.0 | 0.01 Other | | 1.333 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46138 ave 46138 max 46138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46138 Ave neighs/atom = 397.741 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 : 1092793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092793 -334.70259 -334.70259 -80.113771 357.96491 -177.35009 -420.95614 -334.70259 0 1092800 -334.70357 -334.70357 26.050226 22.512622 43.521823 12.116232 -334.70357 0 1092900 -334.70405 -334.70405 -3.0275053 0.36530738 -3.0516149 -6.3962083 -334.70405 0 1093000 -334.70406 -334.70406 -1.7509108 -2.5997072 -1.1347543 -1.518271 -334.70406 0 1093100 -334.70406 -334.70406 -1.0863727 -0.39076773 -1.7406054 -1.1277451 -334.70406 0 1093200 -334.70406 -334.70406 -0.10160438 -0.0035816879 -0.29657666 -0.0046547813 -334.70406 0 1093300 -334.70406 -334.70406 -0.061703436 0.016464619 -0.11596123 -0.085613697 -334.70406 0 1093400 -334.70406 -334.70406 -0.0025316047 -0.00098013258 -0.0021952226 -0.0044194589 -334.70406 0 1093500 -334.70406 -334.70406 -3.7493278e-05 -3.6984327e-05 -4.6158986e-05 -2.9336522e-05 -334.70406 0 1093543 -334.70406 -334.70406 7.9649554e-08 8.4972073e-07 8.5625324e-07 -1.4670253e-06 -334.70406 0 Loop time of 21.5478 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 = -334.702589656 -334.704061184 -334.704061184 Force two-norm initial, final = 0.708942 4.83752e-09 Force max component initial, final = 0.50266 1.75201e-09 Final line search alpha, max atom move = 1 1.75201e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.741 | 19.741 | 19.741 | 0.0 | 91.61 Neigh | 0.40559 | 0.40559 | 0.40559 | 0.0 | 1.88 Comm | 0.33739 | 0.33739 | 0.33739 | 0.0 | 1.57 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.0019057 | 0.0019057 | 0.0019057 | 0.0 | 0.01 Other | | 1.062 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46195 ave 46195 max 46195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46195 Ave neighs/atom = 398.233 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093543 -334.7633 -334.7633 -73.232205 348.5958 -192.68059 -375.61183 -334.7633 0 1093600 -334.76446 -334.76446 30.417751 37.192306 3.3292618 50.731685 -334.76446 0 1093700 -334.7645 -334.7645 -0.95856999 -3.5707345 -0.19522299 0.89024749 -334.7645 0 1093800 -334.7645 -334.7645 0.2581844 0.29831724 -0.2935473 0.76978328 -334.7645 0 1093900 -334.7645 -334.7645 -0.0030092438 0.045338883 -0.036464004 -0.017902611 -334.7645 0 1094000 -334.7645 -334.7645 0.00084240018 0.0022570901 -0.0050330719 0.0053031823 -334.7645 0 1094100 -334.7645 -334.7645 0.00041299367 0.00039338715 0.0009139852 -6.8391337e-05 -334.7645 0 1094115 -334.7645 -334.7645 -8.0099399e-05 -8.0488204e-05 -0.00011251896 -4.7291032e-05 -334.7645 0 Loop time of 16.7013 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 = -334.763297868 -334.764495866 -334.764495866 Force two-norm initial, final = 0.667004 1.82567e-07 Force max component initial, final = 0.44846 1.34356e-07 Final line search alpha, max atom move = 1 1.34356e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.051 | 15.051 | 15.051 | 0.0 | 90.12 Neigh | 0.63584 | 0.63584 | 0.63584 | 0.0 | 3.81 Comm | 0.16661 | 0.16661 | 0.16661 | 0.0 | 1.00 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.13 Other | | 0.8254 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46203 ave 46203 max 46203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46203 Ave neighs/atom = 398.302 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 : 1094115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094115 -334.80893 -334.80893 -54.337964 314.59268 -196.38941 -281.21716 -334.80893 0 1094200 -334.80964 -334.80964 26.40171 44.565594 19.449829 15.189705 -334.80964 0 1094300 -334.80967 -334.80967 0.010398036 0.47773613 0.95424955 -1.4007916 -334.80967 0 1094400 -334.80967 -334.80967 0.34012356 0.57677809 0.97005639 -0.5264638 -334.80967 0 1094500 -334.80967 -334.80967 0.0035640816 -0.047555928 -0.055173208 0.11342138 -334.80967 0 1094597 -334.80967 -334.80967 -0.00035299698 -0.0014444755 0.00076852064 -0.00038303611 -334.80967 0 Loop time of 14.2712 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.808929494 -334.809667064 -334.809667064 Force two-norm initial, final = 0.564642 2.67405e-06 Force max component initial, final = 0.375566 1.72373e-06 Final line search alpha, max atom move = 1 1.72373e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.833 | 12.833 | 12.833 | 0.0 | 89.92 Neigh | 0.59851 | 0.59851 | 0.59851 | 0.0 | 4.19 Comm | 0.28641 | 0.28641 | 0.28641 | 0.0 | 2.01 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.01 Other | | 0.5519 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46199 ave 46199 max 46199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46199 Ave neighs/atom = 398.267 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 : 1094597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094597 -334.83272 -334.83272 -27.883141 250.09825 -186.75501 -146.99266 -334.83272 0 1094600 -334.83279 -334.83279 16.216875 9.180088 90.195752 -50.725216 -334.83279 0 1094700 -334.83296 -334.83296 -3.1427998 1.8791615 -7.5854947 -3.7220662 -334.83296 0 1094800 -334.83296 -334.83296 0.30548009 -0.046156117 0.71074723 0.25184916 -334.83296 0 1094900 -334.83296 -334.83296 -0.0038432041 0.043718434 -0.017472398 -0.037775648 -334.83296 0 1095000 -334.83296 -334.83296 0.0029609982 -0.01038704 0.052192163 -0.032922129 -334.83296 0 1095079 -334.83296 -334.83296 0.00024211664 5.1451175e-05 0.00050273286 0.00017216588 -334.83296 0 Loop time of 13.8524 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.832716463 -334.832963992 -334.832963992 Force two-norm initial, final = 0.415417 6.41229e-07 Force max component initial, final = 0.298545 6.00214e-07 Final line search alpha, max atom move = 1 6.00214e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.559 | 12.559 | 12.559 | 0.0 | 90.67 Neigh | 0.38453 | 0.38453 | 0.38453 | 0.0 | 2.78 Comm | 0.27754 | 0.27754 | 0.27754 | 0.0 | 2.00 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.021667 | 0.021667 | 0.021667 | 0.0 | 0.16 Other | | 0.6091 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46175 ave 46175 max 46175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46175 Ave neighs/atom = 398.06 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095079 -334.82932 -334.82932 -2.1820004 167.69019 -175.17911 0.9429211 -334.82932 0 1095100 -334.82938 -334.82938 -1.0170593 18.868309 -13.345878 -8.5736089 -334.82938 0 1095200 -334.82938 -334.82938 1.4858673 0.049532702 1.401863 3.0062062 -334.82938 0 1095300 -334.82938 -334.82938 -1.2937356 -1.3309328 -0.60536614 -1.9449079 -334.82938 0 1095400 -334.82938 -334.82938 -1.4880964 -0.22782494 -1.3301756 -2.9062886 -334.82938 0 1095500 -334.82938 -334.82938 -0.0023134703 -0.0054474324 -0.004288755 0.0027957765 -334.82938 0 1095527 -334.82938 -334.82938 0.0078060081 0.0098132895 0.0088655285 0.0047392064 -334.82938 0 Loop time of 12.6994 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 = -334.829321882 -334.829383682 -334.829383682 Force two-norm initial, final = 0.290143 1.87943e-05 Force max component initial, final = 0.209105 1.17117e-05 Final line search alpha, max atom move = 1 1.17117e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.878 | 11.878 | 11.878 | 0.0 | 93.53 Neigh | 0.05228 | 0.05228 | 0.05228 | 0.0 | 0.41 Comm | 0.28859 | 0.28859 | 0.28859 | 0.0 | 2.27 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.01 Other | | 0.4788 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46172 ave 46172 max 46172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46172 Ave neighs/atom = 398.034 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 : 1095527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095527 -334.79629 -334.79629 38.738261 61.459891 -149.38684 204.14173 -334.79629 0 1095600 -334.79664 -334.79664 -1.3818364 -2.4423616 -2.0754407 0.372293 -334.79664 0 1095700 -334.79665 -334.79665 -0.90760433 -0.40497388 -2.9755148 0.65767565 -334.79665 0 1095800 -334.79665 -334.79665 -0.0076292925 0.23536294 -0.020660122 -0.23759069 -334.79665 0 1095900 -334.79665 -334.79665 -0.0052733283 -0.0032517365 -0.0075158491 -0.0050523994 -334.79665 0 1095969 -334.79665 -334.79665 0.00023005186 0.0002531974 0.00018668102 0.00025027715 -334.79665 0 Loop time of 12.7049 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796292071 -334.796649184 -334.796649184 Force two-norm initial, final = 0.319808 4.85439e-07 Force max component initial, final = 0.243676 3.02233e-07 Final line search alpha, max atom move = 1 3.02233e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.496 | 11.496 | 11.496 | 0.0 | 90.49 Neigh | 0.26088 | 0.26088 | 0.26088 | 0.0 | 2.05 Comm | 0.28195 | 0.28195 | 0.28195 | 0.0 | 2.22 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.01 Other | | 0.6645 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46146 ave 46146 max 46146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46146 Ave neighs/atom = 397.81 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 : 1095969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095969 -334.73452 -334.73452 69.162536 -45.719665 -126.85955 380.06682 -334.73452 0 1096000 -334.73558 -334.73558 -74.714442 -60.353072 -42.344251 -121.446 -334.73558 0 1096100 -334.73568 -334.73568 -0.010285508 0.015338387 -0.34289632 0.29670141 -334.73568 0 1096200 -334.73568 -334.73568 0.074878685 -0.32555619 0.30686177 0.24333047 -334.73568 0 1096300 -334.73568 -334.73568 -0.11023279 -0.17781811 -0.23614271 0.083262452 -334.73568 0 1096400 -334.73568 -334.73568 0.081631509 0.10364863 0.078593077 0.062652818 -334.73568 0 1096500 -334.73568 -334.73568 -0.0010487068 -0.0013538395 -0.0009502084 -0.00084207241 -334.73568 0 1096600 -334.73568 -334.73568 1.2514681e-05 1.3869667e-05 1.5819307e-05 7.8550699e-06 -334.73568 0 1096700 -334.73568 -334.73568 -4.5700103e-06 -4.4541006e-06 -4.5699577e-06 -4.6859727e-06 -334.73568 0 1096766 -334.73568 -334.73568 -6.7323493e-08 -7.3687917e-09 1.3077867e-08 -2.0767955e-07 -334.73568 0 Loop time of 22.9252 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 = -334.734522106 -334.735677225 -334.735677225 Force two-norm initial, final = 0.501101 2.49073e-10 Force max component initial, final = 0.453695 2.47878e-10 Final line search alpha, max atom move = 1 2.47878e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.734 | 20.734 | 20.734 | 0.0 | 90.44 Neigh | 0.39825 | 0.39825 | 0.39825 | 0.0 | 1.74 Comm | 0.59052 | 0.59052 | 0.59052 | 0.0 | 2.58 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0021756 | 0.0021756 | 0.0021756 | 0.0 | 0.01 Other | | 1.2 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46142 ave 46142 max 46142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46142 Ave neighs/atom = 397.776 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 : 1096766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096766 -334.6483 -334.6483 109.22582 -131.59901 -92.428027 551.7045 -334.6483 0 1096800 -334.65042 -334.65042 20.970271 -18.282155 57.133399 24.059567 -334.65042 0 1096900 -334.65057 -334.65057 2.0550308 3.1577205 -2.9193203 5.9266922 -334.65057 0 1097000 -334.65057 -334.65057 -0.83580019 -0.65040549 -0.93372385 -0.92327124 -334.65057 0 1097100 -334.65057 -334.65057 -0.057770159 -0.61947095 -0.1634315 0.60959198 -334.65057 0 1097200 -334.65057 -334.65057 -0.00012515209 -0.0092457201 -0.0074922753 0.016362539 -334.65057 0 1097300 -334.65057 -334.65057 9.4173139e-06 9.9047441e-05 0.0001357619 -0.00020655739 -334.65057 0 1097309 -334.65057 -334.65057 -4.3213052e-07 0.00014728358 -0.00021394886 6.5368889e-05 -334.65057 0 Loop time of 15.9565 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 = -334.64830108 -334.650572223 -334.650572223 Force two-norm initial, final = 0.7135 4.65702e-07 Force max component initial, final = 0.658653 2.55469e-07 Final line search alpha, max atom move = 1 2.55469e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.203 | 14.203 | 14.203 | 0.0 | 89.01 Neigh | 0.66675 | 0.66675 | 0.66675 | 0.0 | 4.18 Comm | 0.21748 | 0.21748 | 0.21748 | 0.0 | 1.36 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.021684 | 0.021684 | 0.021684 | 0.0 | 0.14 Other | | 0.8474 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46120 ave 46120 max 46120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46120 Ave neighs/atom = 397.586 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 : 1097309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097309 -334.54445 -334.54445 129.57266 -217.42629 -66.410699 672.55497 -334.54445 0 1097400 -334.54773 -334.54773 -7.2904676 -17.822432 -1.6290129 -2.4199577 -334.54773 0 1097500 -334.54777 -334.54777 0.49666469 0.33852773 0.39988396 0.75158238 -334.54777 0 1097600 -334.54777 -334.54777 -0.59202516 0.63899592 -1.8054495 -0.60962191 -334.54777 0 1097700 -334.54777 -334.54777 -0.097496573 -0.0511655 -0.2290692 -0.012255021 -334.54777 0 1097800 -334.54777 -334.54777 -0.14279027 -0.16588264 -0.17971683 -0.082771334 -334.54777 0 1097900 -334.54777 -334.54777 -0.06563576 -0.060758736 -0.061359568 -0.074788977 -334.54777 0 1098000 -334.54777 -334.54777 -0.00094087933 0.001986393 0.0027701972 -0.0075792282 -334.54777 0 1098100 -334.54777 -334.54777 5.0326996e-08 -5.5388843e-08 2.2427169e-07 -1.7901856e-08 -334.54777 0 1098200 -334.54777 -334.54777 2.415232e-09 -1.7649057e-08 1.108785e-08 1.3806903e-08 -334.54777 0 1098267 -334.54777 -334.54777 -1.6159085e-08 -1.8781562e-08 -4.3259524e-09 -2.536974e-08 -334.54777 0 Loop time of 27.5531 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 = -334.544449807 -334.547772774 -334.547772774 Force two-norm initial, final = 0.880546 4.0881e-11 Force max component initial, final = 0.803056 3.02862e-11 Final line search alpha, max atom move = 1 3.02862e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.509 | 25.509 | 25.509 | 0.0 | 92.58 Neigh | 0.59865 | 0.59865 | 0.59865 | 0.0 | 2.17 Comm | 0.36185 | 0.36185 | 0.36185 | 0.0 | 1.31 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.018687 | 0.018687 | 0.018687 | 0.0 | 0.07 Other | | 1.065 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 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 : 1098267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098267 -334.4306 -334.4306 147.73536 -278.65394 -42.628962 764.48899 -334.4306 0 1098300 -334.43428 -334.43428 31.504243 68.639535 17.332863 8.5403305 -334.43428 0 1098400 -334.43469 -334.43469 -5.6835963 -3.756887 -4.72458 -8.5693219 -334.43469 0 1098500 -334.43471 -334.43471 -0.2071817 0.23519019 -1.021178 0.16444272 -334.43471 0 1098600 -334.43471 -334.43471 -0.04004196 -0.75529288 0.71631732 -0.081150327 -334.43471 0 1098700 -334.43471 -334.43471 -0.076097028 -0.15723689 -0.091990699 0.020936509 -334.43471 0 1098786 -334.43471 -334.43471 -0.033656371 -0.035594389 -0.03113699 -0.034237734 -334.43471 0 Loop time of 15.4852 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 = -334.430597352 -334.434714457 -334.434714457 Force two-norm initial, final = 1.00848 8.39159e-05 Force max component initial, final = 0.913014 4.25322e-05 Final line search alpha, max atom move = 1 4.25322e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.873 | 13.873 | 13.873 | 0.0 | 89.59 Neigh | 0.70225 | 0.70225 | 0.70225 | 0.0 | 4.53 Comm | 0.33173 | 0.33173 | 0.33173 | 0.0 | 2.14 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 0.01 Other | | 0.5762 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46052 ave 46052 max 46052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46052 Ave neighs/atom = 397 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 : 1098786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098786 -334.31439 -334.31439 149.39188 -303.95327 -23.839735 775.96865 -334.31439 0 1098800 -334.31791 -334.31791 -36.888498 -18.140486 -92.269575 -0.25543293 -334.31791 0 1098900 -334.31867 -334.31867 -0.65743454 2.2607816 -0.73994142 -3.4931438 -334.31867 0 1099000 -334.31868 -334.31868 0.57029776 1.8745131 2.1666379 -2.3302578 -334.31868 0 1099100 -334.31868 -334.31868 -0.43546704 -0.78427369 0.66714742 -1.1892749 -334.31868 0 1099200 -334.31868 -334.31868 0.01942693 -0.12242249 0.12479586 0.055907418 -334.31868 0 1099300 -334.31868 -334.31868 0.0033959528 0.0018738177 0.0052073275 0.003106713 -334.31868 0 1099346 -334.31868 -334.31868 0.00057213957 0.00026501171 0.00042211073 0.0010292963 -334.31868 0 Loop time of 16.2875 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.314387526 -334.318676796 -334.318676796 Force two-norm initial, final = 1.0324 1.73138e-06 Force max component initial, final = 0.926961 1.22934e-06 Final line search alpha, max atom move = 1 1.22934e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.846 | 14.846 | 14.846 | 0.0 | 91.15 Neigh | 0.50148 | 0.50148 | 0.50148 | 0.0 | 3.08 Comm | 0.27886 | 0.27886 | 0.27886 | 0.0 | 1.71 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.01 Other | | 0.6596 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45996 ave 45996 max 45996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45996 Ave neighs/atom = 396.517 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 : 1099346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099346 -334.3654 -334.3654 -44.428889 11.512065 143.37024 -288.16897 -334.3654 0 1099400 -334.36602 -334.36602 7.1130606 4.4040917 13.525771 3.4093195 -334.36602 0 1099500 -334.36605 -334.36605 1.6876381 5.6854331 -2.497114 1.8745951 -334.36605 0 1099600 -334.36605 -334.36605 0.016977913 0.069419169 -0.49673501 0.47824958 -334.36605 0 1099700 -334.36605 -334.36605 0.00012441425 -0.0002536876 0.00078616194 -0.00015923159 -334.36605 0 1099800 -334.36605 -334.36605 0.0050364682 0.011181921 0.0026675733 0.0012599099 -334.36605 0 1099900 -334.36605 -334.36605 0.00027651606 -0.00028940088 0.00048368255 0.00063526651 -334.36605 0 1100000 -334.36605 -334.36605 4.4655566e-06 6.0735644e-06 8.9341832e-06 -1.6110777e-06 -334.36605 0 1100100 -334.36605 -334.36605 4.3111397e-07 4.4588565e-07 -5.1181832e-07 1.3592746e-06 -334.36605 0 1100200 -334.36605 -334.36605 2.6854457e-08 1.7634305e-08 7.6941634e-08 -1.4012569e-08 -334.36605 0 1100300 -334.36605 -334.36605 -7.1856135e-10 -1.0087292e-08 -8.9585123e-09 1.689012e-08 -334.36605 0 1100396 -334.36605 -334.36605 7.3060817e-09 8.7537859e-09 2.5536234e-09 1.0610836e-08 -334.36605 0 Loop time of 29.9727 on 1 procs for 1050 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.365398201 -334.366048403 -334.366048403 Force two-norm initial, final = 0.398748 1.93915e-11 Force max component initial, final = 0.344329 1.26799e-11 Final line search alpha, max atom move = 1 1.26799e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.687 | 27.687 | 27.687 | 0.0 | 92.37 Neigh | 0.40669 | 0.40669 | 0.40669 | 0.0 | 1.36 Comm | 0.52092 | 0.52092 | 0.52092 | 0.0 | 1.74 Output | 0.02077 | 0.02077 | 0.02077 | 0.0 | 0.07 Modify | 0.023046 | 0.023046 | 0.023046 | 0.0 | 0.08 Other | | 1.314 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45976 ave 45976 max 45976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45976 Ave neighs/atom = 396.345 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 : 1100396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100396 -334.25446 -334.25446 145.77167 -314.35798 11.031493 740.64149 -334.25446 0 1100400 -334.25685 -334.25685 97.473745 247.03574 -56.420718 101.80621 -334.25685 0 1100500 -334.25816 -334.25816 -1.8562016 5.0034409 -5.5848619 -4.9871839 -334.25816 0 1100600 -334.25818 -334.25818 -2.5083482 -2.9377102 -1.7923495 -2.7949848 -334.25818 0 1100700 -334.25818 -334.25818 -0.1190604 0.55468553 -0.80472452 -0.10714222 -334.25818 0 1100800 -334.25818 -334.25818 0.16239803 0.11785152 0.21490277 0.15443979 -334.25818 0 1100900 -334.25818 -334.25818 0.077416965 0.050013327 0.10732348 0.074914087 -334.25818 0 1101000 -334.25818 -334.25818 -0.039638115 -0.071130726 0.063317393 -0.11110101 -334.25818 0 1101100 -334.25818 -334.25818 0.0085001883 -0.011109425 0.043844703 -0.0072347127 -334.25818 0 1101200 -334.25818 -334.25818 -6.6383702e-07 -6.2403466e-06 -6.0006404e-06 1.0249476e-05 -334.25818 0 1101300 -334.25818 -334.25818 -4.1441408e-08 -1.9658009e-07 1.7745549e-07 -1.0519962e-07 -334.25818 0 1101310 -334.25818 -334.25818 1.0195636e-07 2.8111668e-07 8.5752365e-08 -6.0999972e-08 -334.25818 0 Loop time of 26.6075 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 = -334.254456489 -334.258178657 -334.258178657 Force two-norm initial, final = 0.994477 3.61534e-10 Force max component initial, final = 0.884902 3.36042e-10 Final line search alpha, max atom move = 1 3.36042e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.064 | 24.064 | 24.064 | 0.0 | 90.44 Neigh | 0.80239 | 0.80239 | 0.80239 | 0.0 | 3.02 Comm | 0.50324 | 0.50324 | 0.50324 | 0.0 | 1.89 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.00 Modify | 0.002332 | 0.002332 | 0.002332 | 0.0 | 0.01 Other | | 1.235 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45960 ave 45960 max 45960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45960 Ave neighs/atom = 396.207 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 : 1101310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101310 -334.15441 -334.15441 136.96316 -309.55061 25.007387 695.4327 -334.15441 0 1101400 -334.15762 -334.15762 15.304794 11.917247 17.693898 16.303237 -334.15762 0 1101500 -334.15764 -334.15764 0.025803086 -0.27153878 0.11559287 0.23335517 -334.15764 0 1101600 -334.15764 -334.15764 0.37990144 0.19237364 0.088312014 0.85901867 -334.15764 0 1101700 -334.15764 -334.15764 0.28350055 0.80242069 0.7610486 -0.71296765 -334.15764 0 1101800 -334.15764 -334.15764 -0.045074388 0.13690308 0.065065123 -0.33719137 -334.15764 0 1101900 -334.15764 -334.15764 0.068524658 0.11125394 0.10240975 -0.0080897142 -334.15764 0 1102000 -334.15764 -334.15764 -0.04596288 -0.010023311 -0.015384022 -0.11248131 -334.15764 0 1102046 -334.15764 -334.15764 0.0031858009 0.029193646 -0.076282527 0.056646283 -334.15764 0 Loop time of 21.2524 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.154409489 -334.157644909 -334.157644909 Force two-norm initial, final = 0.940622 0.000121456 Force max component initial, final = 0.831088 9.11748e-05 Final line search alpha, max atom move = 1 9.11748e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.343 | 19.343 | 19.343 | 0.0 | 91.01 Neigh | 0.64145 | 0.64145 | 0.64145 | 0.0 | 3.02 Comm | 0.29374 | 0.29374 | 0.29374 | 0.0 | 1.38 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.0018344 | 0.0018344 | 0.0018344 | 0.0 | 0.01 Other | | 0.9725 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45905 ave 45905 max 45905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45905 Ave neighs/atom = 395.733 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 : 1102046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102046 -334.06632 -334.06632 116.79849 -287.87669 20.506771 617.76541 -334.06632 0 1102100 -334.06875 -334.06875 -5.9885112 -6.4841207 -6.4748018 -5.006611 -334.06875 0 1102200 -334.06881 -334.06881 -1.0790035 -2.4128729 -2.0437652 1.2196275 -334.06881 0 1102300 -334.06881 -334.06881 -0.075730423 -0.57813121 0.21437367 0.13656626 -334.06881 0 1102400 -334.06881 -334.06881 -0.050804669 -0.046464086 -0.055774117 -0.050175805 -334.06881 0 1102500 -334.06881 -334.06881 0.0044262432 0.0010194999 0.017384425 -0.0051251952 -334.06881 0 1102593 -334.06881 -334.06881 -0.00045316981 -0.0012911966 -0.00026968524 0.00020137243 -334.06881 0 Loop time of 16.091 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 = -334.066323363 -334.068812104 -334.068812104 Force two-norm initial, final = 0.841593 1.65799e-06 Force max component initial, final = 0.738441 1.54407e-06 Final line search alpha, max atom move = 1 1.54407e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.383 | 14.383 | 14.383 | 0.0 | 89.39 Neigh | 0.74948 | 0.74948 | 0.74948 | 0.0 | 4.66 Comm | 0.22281 | 0.22281 | 0.22281 | 0.0 | 1.38 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 0.01 Other | | 0.7341 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45865 ave 45865 max 45865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45865 Ave neighs/atom = 395.388 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 : 1102593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102593 -333.99323 -333.99323 105.86112 -236.30183 16.712911 537.17227 -333.99323 0 1102600 -333.99447 -333.99447 123.38544 253.42412 -58.685419 175.41762 -333.99447 0 1102700 -333.995 -333.995 -9.6571527 16.895804 -8.8124339 -37.054828 -333.995 0 1102800 -333.995 -333.995 1.3904598 1.4283341 0.54582595 2.1972195 -333.995 0 1102900 -333.995 -333.995 1.1637232 0.44721562 1.977279 1.0666749 -333.995 0 1103000 -333.995 -333.995 0.025517012 -0.016197579 0.036223728 0.056524888 -333.995 0 1103100 -333.995 -333.995 0.0080508054 -0.010290722 0.00215434 0.032288799 -333.995 0 1103147 -333.995 -333.995 0.0038849764 -0.06063755 0.020202129 0.05209035 -333.995 0 Loop time of 15.9198 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.993229476 -333.995004054 -333.995004054 Force two-norm initial, final = 0.723339 0.000111729 Force max component initial, final = 0.642234 7.25231e-05 Final line search alpha, max atom move = 1 7.25231e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.211 | 14.211 | 14.211 | 0.0 | 89.27 Neigh | 0.38934 | 0.38934 | 0.38934 | 0.0 | 2.45 Comm | 0.3051 | 0.3051 | 0.3051 | 0.0 | 1.92 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.01 Other | | 1.013 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45852 ave 45852 max 45852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45852 Ave neighs/atom = 395.276 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 : 1103147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103147 -333.93741 -333.93741 66.106379 -199.45366 11.907794 385.865 -333.93741 0 1103200 -333.93838 -333.93838 -4.2576597 -1.4242125 -7.0205321 -4.3282344 -333.93838 0 1103300 -333.9384 -333.9384 -1.9528506 -2.9896936 -2.155673 -0.71318515 -333.9384 0 1103400 -333.93841 -333.93841 -0.013679005 -0.08192401 0.030201403 0.010685593 -333.93841 0 1103500 -333.93841 -333.93841 0.0015207395 -0.017426941 -0.0073235638 0.029312723 -333.93841 0 1103600 -333.93841 -333.93841 6.3781483e-05 5.0905275e-05 4.2836685e-05 9.7602489e-05 -333.93841 0 1103698 -333.93841 -333.93841 1.8205153e-07 -3.3952625e-07 6.2824915e-07 2.574317e-07 -333.93841 0 Loop time of 15.8246 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 = -333.937405941 -333.938405066 -333.938405066 Force two-norm initial, final = 0.53628 9.11148e-10 Force max component initial, final = 0.46142 7.51315e-10 Final line search alpha, max atom move = 1 7.51315e-10 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.327 | 14.327 | 14.327 | 0.0 | 90.54 Neigh | 0.31812 | 0.31812 | 0.31812 | 0.0 | 2.01 Comm | 0.27196 | 0.27196 | 0.27196 | 0.0 | 1.72 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.0014272 | 0.0014272 | 0.0014272 | 0.0 | 0.01 Other | | 0.9059 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45832 ave 45832 max 45832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45832 Ave neighs/atom = 395.103 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 : 1103698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103698 -333.90026 -333.90026 46.275296 -134.5398 11.812726 261.55296 -333.90026 0 1103700 -333.90031 -333.90031 48.040929 80.037676 50.199961 13.885151 -333.90031 0 1103800 -333.9007 -333.9007 -0.041583422 2.0486016 1.4502765 -3.6236284 -333.9007 0 1103900 -333.90071 -333.90071 -0.31921564 -0.39717381 -0.17661465 -0.38385845 -333.90071 0 1104000 -333.90071 -333.90071 -0.0092309247 -0.0053220054 0.0081351475 -0.030505916 -333.90071 0 1104100 -333.90071 -333.90071 1.68979e-05 -0.00031186657 0.00034119617 2.1364107e-05 -333.90071 0 1104143 -333.90071 -333.90071 -1.3645436e-06 -4.1307129e-05 3.6837854e-05 3.7564418e-07 -333.90071 0 Loop time of 12.7073 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 = -333.900258831 -333.900705228 -333.900705228 Force two-norm initial, final = 0.363042 6.73965e-08 Force max component initial, final = 0.312806 4.94102e-08 Final line search alpha, max atom move = 1 4.94102e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.558 | 11.558 | 11.558 | 0.0 | 90.95 Neigh | 0.28132 | 0.28132 | 0.28132 | 0.0 | 2.21 Comm | 0.19692 | 0.19692 | 0.19692 | 0.0 | 1.55 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.01 Other | | 0.6699 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45844 ave 45844 max 45844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45844 Ave neighs/atom = 395.207 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104143 -333.88263 -333.88263 18.733709 -65.463418 2.4054011 119.25915 -333.88263 0 1104200 -333.88273 -333.88273 -2.6591942 -3.1828885 -2.1681325 -2.6265617 -333.88273 0 1104300 -333.88274 -333.88274 -0.033939794 -1.3292536 -0.59942621 1.8268604 -333.88274 0 1104400 -333.88274 -333.88274 -0.26177709 -0.024008876 0.47963728 -1.2409597 -333.88274 0 1104500 -333.88274 -333.88274 0.18678424 0.11757442 0.11596092 0.32681738 -333.88274 0 1104600 -333.88274 -333.88274 -0.11724933 -0.26472712 -0.038592285 -0.048428577 -333.88274 0 1104700 -333.88274 -333.88274 -0.0036591771 -0.010065479 -0.011125687 0.010213635 -333.88274 0 1104800 -333.88274 -333.88274 -0.011150389 0.0029247454 -0.036434502 5.8589243e-05 -333.88274 0 1104900 -333.88274 -333.88274 -0.0015923265 0.0044429883 -0.004872381 -0.0043475866 -333.88274 0 1105000 -333.88274 -333.88274 -2.4182913e-06 -3.6606886e-06 -1.1297703e-06 -2.4644149e-06 -333.88274 0 1105100 -333.88274 -333.88274 2.7614918e-09 5.7000333e-09 5.5852663e-10 2.0259156e-09 -333.88274 0 1105143 -333.88274 -333.88274 -1.2806864e-09 -1.4029779e-08 1.4830444e-08 -4.6427239e-09 -333.88274 0 Loop time of 28.0977 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 = -333.882634102 -333.882740229 -333.882740229 Force two-norm initial, final = 0.168375 2.55266e-11 Force max component initial, final = 0.142641 1.77384e-11 Final line search alpha, max atom move = 1 1.77384e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.011 | 26.011 | 26.011 | 0.0 | 92.57 Neigh | 0.13464 | 0.13464 | 0.13464 | 0.0 | 0.48 Comm | 0.55677 | 0.55677 | 0.55677 | 0.0 | 1.98 Output | 0.020796 | 0.020796 | 0.020796 | 0.0 | 0.07 Modify | 0.0025461 | 0.0025461 | 0.0025461 | 0.0 | 0.01 Other | | 1.372 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45876 ave 45876 max 45876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45876 Ave neighs/atom = 395.483 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 : 1105143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105143 -333.88504 -333.88504 -7.7750228 -0.057803632 -1.3294628 -21.937802 -333.88504 0 1105200 -333.88505 -333.88505 -1.2126466 -1.6433404 -2.6024889 0.60788948 -333.88505 0 1105300 -333.88505 -333.88505 -0.25310163 -1.8570985 1.4669141 -0.36912052 -333.88505 0 1105400 -333.88505 -333.88505 -0.3504669 -0.76263891 -0.1468035 -0.14195829 -333.88505 0 1105500 -333.88505 -333.88505 0.0032473221 0.026994236 0.012246193 -0.029498462 -333.88505 0 1105600 -333.88505 -333.88505 0.00048409247 0.00066620012 0.0003210702 0.00046500709 -333.88505 0 1105700 -333.88505 -333.88505 -1.3915838e-08 1.8939491e-06 -9.4114268e-07 -9.9455393e-07 -333.88505 0 1105739 -333.88505 -333.88505 -1.4122853e-07 -1.1672802e-07 -1.379119e-07 -1.6904569e-07 -333.88505 0 Loop time of 16.7974 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 = -333.885035456 -333.885048919 -333.885048919 Force two-norm initial, final = 0.0300121 4.13804e-10 Force max component initial, final = 0.0262398 2.02195e-10 Final line search alpha, max atom move = 1 2.02195e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.739 | 15.739 | 15.739 | 0.0 | 93.70 Neigh | 0.055286 | 0.055286 | 0.055286 | 0.0 | 0.33 Comm | 0.24776 | 0.24776 | 0.24776 | 0.0 | 1.48 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0015392 | 0.0015392 | 0.0015392 | 0.0 | 0.01 Other | | 0.7534 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45888 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45888 Ave neighs/atom = 395.586 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 : 1105739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105739 -333.90749 -333.90749 -32.438554 68.884456 -1.7401428 -164.45998 -333.90749 0 1105800 -333.90765 -333.90765 -2.7008939 -15.908062 5.5571178 2.2482629 -333.90765 0 1105900 -333.90766 -333.90766 -1.028938 -2.2544352 -0.5632678 -0.26911114 -333.90766 0 1106000 -333.90766 -333.90766 -0.011698658 -0.019002318 -0.025921828 0.0098281734 -333.90766 0 1106100 -333.90766 -333.90766 0.0049532899 -0.020819451 0.018157086 0.017522235 -333.90766 0 1106101 -333.90766 -333.90766 -0.015363538 -0.020969717 -0.0018473022 -0.023273595 -333.90766 0 Loop time of 10.6047 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.907485185 -333.907656219 -333.907656219 Force two-norm initial, final = 0.219955 3.7754e-05 Force max component initial, final = 0.196708 2.7838e-05 Final line search alpha, max atom move = 1 2.7838e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.626 | 9.626 | 9.626 | 0.0 | 90.77 Neigh | 0.26468 | 0.26468 | 0.26468 | 0.0 | 2.50 Comm | 0.24534 | 0.24534 | 0.24534 | 0.0 | 2.31 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.01 Other | | 0.4676 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45916 ave 45916 max 45916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45916 Ave neighs/atom = 395.828 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 : 1106101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106101 -333.94944 -333.94944 -50.845978 145.2856 -10.26317 -287.56037 -333.94944 0 1106200 -333.94999 -333.94999 -1.7556473 -5.700065 0.4381464 -0.0050233409 -333.94999 0 1106300 -333.94999 -333.94999 3.7431352 5.1215659 3.2906024 2.8172374 -333.94999 0 1106400 -333.94999 -333.94999 -0.81561423 0.22738649 -1.505628 -1.1686012 -333.94999 0 1106500 -333.94999 -333.94999 -0.037110428 0.1721654 0.022006216 -0.3055029 -333.94999 0 1106600 -333.94999 -333.94999 -0.013447793 -0.0086482193 -0.01580118 -0.015893981 -333.94999 0 1106700 -333.94999 -333.94999 -6.0791e-05 5.2278905e-05 -0.00017053754 -6.4114362e-05 -333.94999 0 1106750 -333.94999 -333.94999 -1.3412995e-05 -5.897765e-06 -1.7067693e-05 -1.7273528e-05 -333.94999 0 Loop time of 18.5214 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 = -333.949437571 -333.949992067 -333.949992067 Force two-norm initial, final = 0.397604 3.7239e-08 Force max component initial, final = 0.343927 2.06606e-08 Final line search alpha, max atom move = 1 2.06606e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.972 | 16.972 | 16.972 | 0.0 | 91.63 Neigh | 0.36455 | 0.36455 | 0.36455 | 0.0 | 1.97 Comm | 0.34826 | 0.34826 | 0.34826 | 0.0 | 1.88 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.02194 | 0.02194 | 0.02194 | 0.0 | 0.12 Other | | 0.8146 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45941 ave 45941 max 45941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45941 Ave neighs/atom = 396.043 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 : 1106750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106750 -334.0096 -334.0096 -82.185578 192.68886 -18.165329 -421.08027 -334.0096 0 1106800 -334.0107 -334.0107 -7.763976 -0.42675824 -29.41884 6.5536708 -334.0107 0 1106900 -334.01076 -334.01076 0.87385179 1.4709426 1.0323966 0.1182162 -334.01076 0 1107000 -334.01076 -334.01076 1.9907783 1.6438642 -0.33743543 4.6659062 -334.01076 0 1107100 -334.01076 -334.01076 -0.044972883 0.021947012 -0.064872574 -0.091993086 -334.01076 0 1107200 -334.01076 -334.01076 0.039135826 0.030667282 0.035109941 0.051630254 -334.01076 0 1107300 -334.01076 -334.01076 -0.00012181562 -0.0009214279 -0.00079291729 0.0013488983 -334.01076 0 1107400 -334.01076 -334.01076 -9.6173371e-07 -7.8154523e-07 -1.5289714e-06 -5.7468454e-07 -334.01076 0 1107500 -334.01076 -334.01076 1.7279286e-08 -9.4166108e-08 -7.5712827e-08 2.2171679e-07 -334.01076 0 1107598 -334.01076 -334.01076 1.6937082e-09 2.6082839e-10 5.4743979e-09 -6.5410166e-10 -334.01076 0 Loop time of 24.3956 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 = -334.009597505 -334.010759404 -334.010759404 Force two-norm initial, final = 0.571328 1.92124e-11 Force max component initial, final = 0.503572 6.54629e-12 Final line search alpha, max atom move = 1 6.54629e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.182 | 22.182 | 22.182 | 0.0 | 90.93 Neigh | 0.52239 | 0.52239 | 0.52239 | 0.0 | 2.14 Comm | 0.5503 | 0.5503 | 0.5503 | 0.0 | 2.26 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.0021682 | 0.0021682 | 0.0021682 | 0.0 | 0.01 Other | | 1.138 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45966 ave 45966 max 45966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45966 Ave neighs/atom = 396.259 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107598 -334.08655 -334.08655 -104.63658 241.73887 -27.773363 -527.87523 -334.08655 0 1107600 -334.08673 -334.08673 -97.662382 -157.17122 -107.37798 -28.437953 -334.08673 0 1107700 -334.08842 -334.08842 6.9138408 3.1583822 23.98778 -6.4046401 -334.08842 0 1107800 -334.08843 -334.08843 -0.60061239 -1.0186576 -0.29637669 -0.48680284 -334.08843 0 1107900 -334.08843 -334.08843 0.020843002 0.011794413 0.010696014 0.040038578 -334.08843 0 1108000 -334.08843 -334.08843 -0.012522163 -0.011934549 -0.018803664 -0.006828276 -334.08843 0 1108071 -334.08843 -334.08843 4.2669869e-06 1.8246612e-05 1.968662e-05 -2.5132271e-05 -334.08843 0 Loop time of 14.1584 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 = -334.086546817 -334.088427272 -334.088427272 Force two-norm initial, final = 0.716901 6.28126e-08 Force max component initial, final = 0.631195 3.00544e-08 Final line search alpha, max atom move = 1 3.00544e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.615 | 12.615 | 12.615 | 0.0 | 89.10 Neigh | 0.64933 | 0.64933 | 0.64933 | 0.0 | 4.59 Comm | 0.24265 | 0.24265 | 0.24265 | 0.0 | 1.71 Output | 0.020638 | 0.020638 | 0.020638 | 0.0 | 0.15 Modify | 0.0012791 | 0.0012791 | 0.0012791 | 0.0 | 0.01 Other | | 0.6291 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45992 ave 45992 max 45992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45992 Ave neighs/atom = 396.483 Neighbor list builds = 83 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 : 1108071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108071 -334.17809 -334.17809 -129.37266 267.17285 -34.14242 -621.1484 -334.17809 0 1108100 -334.18045 -334.18045 -15.578081 -28.005733 16.124087 -34.852597 -334.18045 0 1108200 -334.18072 -334.18072 -0.34945157 1.2696834 -1.3190086 -0.99902945 -334.18072 0 1108300 -334.18072 -334.18072 0.73929831 0.43799179 1.3958078 0.38409535 -334.18072 0 1108400 -334.18072 -334.18072 -0.11576298 -0.2962917 0.062502151 -0.1134994 -334.18072 0 1108500 -334.18072 -334.18072 -0.025310253 -0.028635749 -0.024932234 -0.022362776 -334.18072 0 1108510 -334.18072 -334.18072 -0.00027895439 0.00015412925 0.00013350246 -0.0011244949 -334.18072 0 Loop time of 12.9796 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 = -334.178093989 -334.18072455 -334.18072455 Force two-norm initial, final = 0.835279 2.31932e-06 Force max component initial, final = 0.742582 1.3445e-06 Final line search alpha, max atom move = 1 1.3445e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.494 | 11.494 | 11.494 | 0.0 | 88.55 Neigh | 0.84128 | 0.84128 | 0.84128 | 0.0 | 6.48 Comm | 0.15582 | 0.15582 | 0.15582 | 0.0 | 1.20 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.021492 | 0.021492 | 0.021492 | 0.0 | 0.17 Other | | 0.4669 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45976 ave 45976 max 45976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45976 Ave neighs/atom = 396.345 Neighbor list builds = 63 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108510 -334.28057 -334.28057 -129.72825 308.09514 -22.269087 -675.01082 -334.28057 0 1108600 -334.2837 -334.2837 -8.8846717 -13.614565 -4.5734563 -8.4659935 -334.2837 0 1108700 -334.28377 -334.28377 1.2987028 1.7363845 1.1120606 1.0476634 -334.28377 0 1108800 -334.28377 -334.28377 0.741397 1.0198291 0.94930276 0.25505913 -334.28377 0 1108900 -334.28377 -334.28377 -0.025890351 0.094916672 -0.30815341 0.13556569 -334.28377 0 1109000 -334.28377 -334.28377 0.17403698 0.10537412 0.30824559 0.10849123 -334.28377 0 1109100 -334.28377 -334.28377 -0.013413713 -0.013222823 -0.013859347 -0.013158971 -334.28377 0 1109200 -334.28377 -334.28377 0.0034698755 0.0018527325 0.0022758303 0.0062810636 -334.28377 0 1109271 -334.28377 -334.28377 -0.00070369349 0.0019829733 -0.0034019626 -0.0006920912 -334.28377 0 Loop time of 22.5475 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 = -334.280567463 -334.283773731 -334.283773731 Force two-norm initial, final = 0.916061 4.81305e-06 Force max component initial, final = 0.806793 4.06561e-06 Final line search alpha, max atom move = 1 4.06561e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.797 | 19.797 | 19.797 | 0.0 | 87.80 Neigh | 1.1924 | 1.1924 | 1.1924 | 0.0 | 5.29 Comm | 0.36645 | 0.36645 | 0.36645 | 0.0 | 1.63 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0018497 | 0.0018497 | 0.0018497 | 0.0 | 0.01 Other | | 1.189 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46032 ave 46032 max 46032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46032 Ave neighs/atom = 396.828 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109271 -334.38938 -334.38938 -126.02333 320.36864 -8.9851361 -689.4535 -334.38938 0 1109300 -334.39255 -334.39255 36.112946 87.631702 20.706217 0.00091992261 -334.39255 0 1109400 -334.39296 -334.39296 -0.27036754 4.0579301 -8.122464 3.2534313 -334.39296 0 1109500 -334.39297 -334.39297 1.2632649 0.57292355 1.4851674 1.7317038 -334.39297 0 1109600 -334.39297 -334.39297 0.24345159 0.51694964 0.28002408 -0.066618957 -334.39297 0 1109700 -334.39297 -334.39297 0.11251886 0.17023761 0.075711943 0.091607035 -334.39297 0 1109800 -334.39297 -334.39297 0.18071354 0.028114932 0.20024863 0.31377705 -334.39297 0 1109900 -334.39297 -334.39297 0.009265531 -0.011102446 -0.012964692 0.051863732 -334.39297 0 1110000 -334.39297 -334.39297 -0.017832646 0.019893655 -0.18483839 0.11144679 -334.39297 0 1110100 -334.39297 -334.39297 0.00045799698 0.0013415594 0.00070508161 -0.00067265005 -334.39297 0 1110194 -334.39297 -334.39297 4.4858022e-06 -1.2798328e-05 -9.7929397e-05 0.00012418513 -334.39297 0 Loop time of 26.7232 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 = -334.389381239 -334.392967637 -334.392967637 Force two-norm initial, final = 0.939537 1.95103e-07 Force max component initial, final = 0.823869 1.48424e-07 Final line search alpha, max atom move = 1 1.48424e-07 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.881 | 23.881 | 23.881 | 0.0 | 89.37 Neigh | 0.76708 | 0.76708 | 0.76708 | 0.0 | 2.87 Comm | 0.5086 | 0.5086 | 0.5086 | 0.0 | 1.90 Output | 0.016724 | 0.016724 | 0.016724 | 0.0 | 0.06 Modify | 0.022485 | 0.022485 | 0.022485 | 0.0 | 0.08 Other | | 1.527 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46061 ave 46061 max 46061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46061 Ave neighs/atom = 397.078 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 : 1110194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110194 -334.49893 -334.49893 -129.085 301.07431 0.24626377 -688.57556 -334.49893 0 1110200 -334.50126 -334.50126 -91.424585 -136.81428 -54.576395 -82.883079 -334.50126 0 1110300 -334.50254 -334.50254 4.4777766 1.0863495 16.460258 -4.1132772 -334.50254 0 1110400 -334.50257 -334.50257 1.5287424 -0.55859387 9.3214204 -4.1765993 -334.50257 0 1110500 -334.50258 -334.50258 0.17869326 -0.25218532 0.14934353 0.63892158 -334.50258 0 1110600 -334.50258 -334.50258 0.098881048 -0.083119887 0.089099517 0.29066351 -334.50258 0 1110700 -334.50258 -334.50258 0.26846314 0.27372181 0.47164295 0.060024666 -334.50258 0 1110800 -334.50258 -334.50258 0.0048647179 -0.011253474 0.026824707 -0.0009770792 -334.50258 0 1110900 -334.50258 -334.50258 0.03823707 0.035798283 0.036763666 0.042149262 -334.50258 0 1111000 -334.50258 -334.50258 -3.5930635e-05 -5.2942115e-05 1.2276355e-06 -5.6077425e-05 -334.50258 0 1111100 -334.50258 -334.50258 -6.6717106e-06 -2.2768377e-06 -7.5132603e-06 -1.0225034e-05 -334.50258 0 1111200 -334.50258 -334.50258 3.8275011e-08 2.9609676e-08 3.6744955e-08 4.8470403e-08 -334.50258 0 1111300 -334.50258 -334.50258 1.3250166e-09 1.7470424e-08 -5.5436783e-09 -7.9516963e-09 -334.50258 0 Loop time of 32.1645 on 1 procs for 1106 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.498928213 -334.502578964 -334.502578964 Force two-norm initial, final = 0.929167 2.56069e-11 Force max component initial, final = 0.822626 2.08606e-11 Final line search alpha, max atom move = 1 2.08606e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.169 | 29.169 | 29.169 | 0.0 | 90.69 Neigh | 0.976 | 0.976 | 0.976 | 0.0 | 3.03 Comm | 0.64354 | 0.64354 | 0.64354 | 0.0 | 2.00 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.00 Modify | 0.0027061 | 0.0027061 | 0.0027061 | 0.0 | 0.01 Other | | 1.372 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46073 ave 46073 max 46073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46073 Ave neighs/atom = 397.181 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 : 1111300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111300 -334.60236 -334.60236 -116.84768 260.36343 19.701886 -630.60835 -334.60236 0 1111400 -334.60545 -334.60545 29.078798 28.627051 16.155585 42.453756 -334.60545 0 1111500 -334.60556 -334.60556 1.9654214 1.8015443 1.8663767 2.2283432 -334.60556 0 1111600 -334.60556 -334.60556 0.79891569 -0.15235098 1.1211534 1.4279446 -334.60556 0 1111700 -334.60556 -334.60556 0.6943351 0.34628935 -0.97362783 2.7103438 -334.60556 0 1111800 -334.60556 -334.60556 0.076536663 0.05987176 0.068243766 0.10149446 -334.60556 0 1111900 -334.60556 -334.60556 -0.074043893 -0.08843402 -0.060056134 -0.073641525 -334.60556 0 1112000 -334.60556 -334.60556 -0.002202436 0.0014809556 -0.0042174441 -0.0038708195 -334.60556 0 1112039 -334.60556 -334.60556 0.00011231232 0.0066828212 -0.00058824493 -0.0057576393 -334.60556 0 Loop time of 22.5702 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 = -334.602355359 -334.60556339 -334.60556339 Force two-norm initial, final = 0.845559 1.07326e-05 Force max component initial, final = 0.753201 7.97821e-06 Final line search alpha, max atom move = 1 7.97821e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.219 | 19.219 | 19.219 | 0.0 | 85.15 Neigh | 1.6655 | 1.6655 | 1.6655 | 0.0 | 7.38 Comm | 0.51388 | 0.51388 | 0.51388 | 0.0 | 2.28 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0017705 | 0.0017705 | 0.0017705 | 0.0 | 0.01 Other | | 1.17 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46085 ave 46085 max 46085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46085 Ave neighs/atom = 397.284 Neighbor list builds = 196 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112039 -334.69227 -334.69227 -105.02672 196.40499 37.648681 -549.13384 -334.69227 0 1112100 -334.6945 -334.6945 -20.714665 -36.893283 -4.7696585 -20.481055 -334.6945 0 1112200 -334.69464 -334.69464 -0.29848441 -0.51747733 -0.58106325 0.20308735 -334.69464 0 1112300 -334.69464 -334.69464 0.58120561 1.4127267 0.26796502 0.062925149 -334.69464 0 1112400 -334.69464 -334.69464 0.38587845 0.22766995 0.94970209 -0.019736683 -334.69464 0 1112500 -334.69464 -334.69464 0.0032123713 0.006115905 0.0022022223 0.0013189865 -334.69464 0 1112600 -334.69464 -334.69464 7.5634015e-05 -0.0001249445 2.2296251e-05 0.00032955029 -334.69464 0 1112700 -334.69464 -334.69464 1.7756624e-05 1.3027776e-05 2.48359e-05 1.5406196e-05 -334.69464 0 1112800 -334.69464 -334.69464 5.6126994e-08 9.7079186e-08 1.925059e-07 -1.212041e-07 -334.69464 0 1112900 -334.69464 -334.69464 -6.6706658e-09 1.0987984e-08 -1.600042e-08 -1.4999561e-08 -334.69464 0 1112934 -334.69464 -334.69464 -6.4507615e-10 -5.19391e-10 1.4898723e-09 -2.9057098e-09 -334.69464 0 Loop time of 25.8407 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 = -334.692265938 -334.694642146 -334.694642146 Force two-norm initial, final = 0.724421 5.58145e-12 Force max component initial, final = 0.655752 3.47052e-12 Final line search alpha, max atom move = 1 3.47052e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.377 | 23.377 | 23.377 | 0.0 | 90.47 Neigh | 0.52887 | 0.52887 | 0.52887 | 0.0 | 2.05 Comm | 0.58589 | 0.58589 | 0.58589 | 0.0 | 2.27 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.002089 | 0.002089 | 0.002089 | 0.0 | 0.01 Other | | 1.346 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 1112934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112934 -334.76125 -334.76125 -79.509524 109.39315 67.576022 -415.49774 -334.76125 0 1113000 -334.76261 -334.76261 -21.868704 -10.520297 -18.364543 -36.721274 -334.76261 0 1113100 -334.76265 -334.76265 -0.09761522 -0.31186939 -0.12600375 0.14502748 -334.76265 0 1113200 -334.76265 -334.76265 -0.14801079 0.73364831 0.1789267 -1.3566074 -334.76265 0 1113300 -334.76265 -334.76265 0.015300786 0.01317667 0.015376143 0.017349544 -334.76265 0 1113400 -334.76265 -334.76265 -0.01644189 0.00096570465 -0.019145222 -0.031146152 -334.76265 0 1113500 -334.76265 -334.76265 -0.0015955194 0.0015842664 -0.019958487 0.013587663 -334.76265 0 1113529 -334.76265 -334.76265 -0.0043045445 -0.0050002429 0.0017720199 -0.0096854106 -334.76265 0 Loop time of 17.1888 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 = -334.761254083 -334.762648672 -334.762648672 Force two-norm initial, final = 0.54027 1.49358e-05 Force max component initial, final = 0.49609 1.15657e-05 Final line search alpha, max atom move = 1 1.15657e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.5 | 15.5 | 15.5 | 0.0 | 90.17 Neigh | 0.49355 | 0.49355 | 0.49355 | 0.0 | 2.87 Comm | 0.20612 | 0.20612 | 0.20612 | 0.0 | 1.20 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.01 Other | | 0.9877 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46118 ave 46118 max 46118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46118 Ave neighs/atom = 397.569 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 : 1113529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113529 -334.80367 -334.80367 -40.804973 27.057928 98.080425 -247.55327 -334.80367 0 1113600 -334.80418 -334.80418 -10.618312 -8.588949 -12.477577 -10.788411 -334.80418 0 1113700 -334.80419 -334.80419 -2.0391997 -0.60888504 -2.4881586 -3.0205553 -334.80419 0 1113800 -334.80419 -334.80419 0.1022714 -0.42613012 -0.53677387 1.2697182 -334.80419 0 1113900 -334.80419 -334.80419 0.14222196 -0.054898377 -0.10609745 0.58766171 -334.80419 0 1114000 -334.80419 -334.80419 -0.014119222 -0.083273106 0.30554144 -0.264626 -334.80419 0 1114100 -334.80419 -334.80419 0.0432926 0.084928644 -0.13876739 0.18371655 -334.80419 0 1114182 -334.80419 -334.80419 0.043716647 0.046706532 0.010096387 0.074347022 -334.80419 0 Loop time of 19.3112 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 = -334.803670328 -334.804192013 -334.804192013 Force two-norm initial, final = 0.332489 0.000117104 Force max component initial, final = 0.295533 8.87657e-05 Final line search alpha, max atom move = 1 8.87657e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.487 | 17.487 | 17.487 | 0.0 | 90.55 Neigh | 0.74157 | 0.74157 | 0.74157 | 0.0 | 3.84 Comm | 0.31738 | 0.31738 | 0.31738 | 0.0 | 1.64 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.0016785 | 0.0016785 | 0.0016785 | 0.0 | 0.01 Other | | 0.7633 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46094 ave 46094 max 46094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46094 Ave neighs/atom = 397.362 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 : 1114182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114182 -334.81656 -334.81656 -7.3546063 -80.345706 129.49943 -71.217541 -334.81656 0 1114200 -334.81663 -334.81663 -0.67928256 -22.066184 8.1792097 11.849126 -334.81663 0 1114300 -334.81663 -334.81663 -2.7222216 -3.6878395 -3.0858112 -1.393014 -334.81663 0 1114400 -334.81664 -334.81664 -2.0156251 -2.3301014 -2.1852192 -1.5315547 -334.81664 0 1114500 -334.81664 -334.81664 0.17892892 -0.27781762 -0.14655876 0.96116315 -334.81664 0 1114600 -334.81664 -334.81664 0.097073724 0.071785143 0.1416739 0.077762126 -334.81664 0 1114700 -334.81664 -334.81664 -0.009742379 -0.081177341 0.097658653 -0.045708449 -334.81664 0 1114800 -334.81664 -334.81664 -0.0029879917 -0.0069459907 0.0019060879 -0.0039240722 -334.81664 0 1114900 -334.81664 -334.81664 0.0011022581 -0.0018040341 0.0061137194 -0.0010029109 -334.81664 0 1115000 -334.81664 -334.81664 4.1214255e-08 1.2865612e-07 -5.2385331e-08 4.7371976e-08 -334.81664 0 1115100 -334.81664 -334.81664 9.5589161e-09 1.7412845e-08 1.6628586e-08 -5.3646836e-09 -334.81664 0 1115102 -334.81664 -334.81664 1.5455847e-09 -1.1341672e-09 2.5653694e-09 3.2055518e-09 -334.81664 0 Loop time of 25.9564 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.816561507 -334.816635848 -334.816635848 Force two-norm initial, final = 0.203324 7.1614e-12 Force max component initial, final = 0.154589 3.82675e-12 Final line search alpha, max atom move = 1 3.82675e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.429 | 24.429 | 24.429 | 0.0 | 94.11 Neigh | 0.095479 | 0.095479 | 0.095479 | 0.0 | 0.37 Comm | 0.43539 | 0.43539 | 0.43539 | 0.0 | 1.68 Output | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.00 Modify | 0.0021095 | 0.0021095 | 0.0021095 | 0.0 | 0.01 Other | | 0.9943 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115102 -334.80046 -334.80046 25.775272 -188.48982 141.889 123.92663 -334.80046 0 1115200 -334.80061 -334.80061 -0.10758156 -0.35171566 1.309575 -1.280604 -334.80061 0 1115300 -334.80061 -334.80061 0.61981246 0.32158182 0.44441866 1.0934369 -334.80061 0 1115400 -334.80061 -334.80061 -0.1275125 -0.16566584 -0.080456959 -0.13641469 -334.80061 0 1115500 -334.80061 -334.80061 -0.031862289 -0.13449028 0.04714979 -0.0082463793 -334.80061 0 1115561 -334.80061 -334.80061 0.0065390119 0.018173326 -0.0005472705 0.0019909803 -334.80061 0 Loop time of 13.2369 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.80045816 -334.800610673 -334.800610673 Force two-norm initial, final = 0.320815 2.56988e-05 Force max component initial, final = 0.225006 2.16991e-05 Final line search alpha, max atom move = 1 2.16991e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.069 | 12.069 | 12.069 | 0.0 | 91.18 Neigh | 0.39251 | 0.39251 | 0.39251 | 0.0 | 2.97 Comm | 0.23561 | 0.23561 | 0.23561 | 0.0 | 1.78 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.01 Other | | 0.5382 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 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 : 1115561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115561 -334.75922 -334.75922 49.984206 -269.56635 157.94734 261.57162 -334.75922 0 1115600 -334.75979 -334.75979 -33.278088 -9.1516053 -16.690703 -73.991956 -334.75979 0 1115700 -334.75982 -334.75982 2.3328227 2.8324802 -0.93465503 5.1006431 -334.75982 0 1115800 -334.75982 -334.75982 0.18184407 -0.89294483 0.28789538 1.1505816 -334.75982 0 1115900 -334.75982 -334.75982 0.14303607 0.098739338 0.060282945 0.27008592 -334.75982 0 1116000 -334.75982 -334.75982 -0.064373079 -0.04892892 -0.21481967 0.070629352 -334.75982 0 1116100 -334.75982 -334.75982 0.011457814 0.0059552107 0.0064631136 0.021955117 -334.75982 0 1116200 -334.75982 -334.75982 0.0024723473 0.0026285441 0.0017751869 0.0030133108 -334.75982 0 1116300 -334.75982 -334.75982 -1.3500458e-05 0.00014339714 -0.00015676202 -2.7136495e-05 -334.75982 0 1116385 -334.75982 -334.75982 -7.7041849e-08 -7.5718684e-08 -7.8761977e-08 -7.6644885e-08 -334.75982 0 Loop time of 23.436 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.75921631 -334.759816804 -334.759816804 Force two-norm initial, final = 0.49551 2.47589e-10 Force max component initial, final = 0.321801 9.40139e-11 Final line search alpha, max atom move = 1 9.40139e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.721 | 21.721 | 21.721 | 0.0 | 92.68 Neigh | 0.20545 | 0.20545 | 0.20545 | 0.0 | 0.88 Comm | 0.37391 | 0.37391 | 0.37391 | 0.0 | 1.60 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.042642 | 0.042642 | 0.042642 | 0.0 | 0.18 Other | | 1.092 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46109 ave 46109 max 46109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46109 Ave neighs/atom = 397.491 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116385 -334.69904 -334.69904 84.600744 -320.34702 168.2757 405.87355 -334.69904 0 1116400 -334.70005 -334.70005 -24.28637 -10.918077 -72.67217 10.731136 -334.70005 0 1116500 -334.70027 -334.70027 2.4627278 4.9544926 5.6594894 -3.2257987 -334.70027 0 1116600 -334.70028 -334.70028 -0.16558964 -0.22982017 0.13619538 -0.40314413 -334.70028 0 1116700 -334.70028 -334.70028 0.0082208474 0.044388744 0.030347291 -0.050073493 -334.70028 0 1116800 -334.70028 -334.70028 -0.10534835 -0.195044 -0.018183092 -0.10281797 -334.70028 0 1116900 -334.70028 -334.70028 -0.0011434733 -0.00018745993 0.0023454458 -0.0055884059 -334.70028 0 1117000 -334.70028 -334.70028 -2.1437823e-05 -0.00012175835 0.00012471817 -6.7273295e-05 -334.70028 0 1117100 -334.70028 -334.70028 -7.7011692e-08 -1.4140523e-06 7.8881353e-07 3.9420373e-07 -334.70028 0 1117200 -334.70028 -334.70028 2.0413848e-09 -1.7388323e-08 1.4752485e-08 8.7599923e-09 -334.70028 0 1117300 -334.70028 -334.70028 -1.4315907e-09 -6.5833396e-09 4.3094957e-09 -2.0209281e-09 -334.70028 0 1117400 -334.70028 -334.70028 -2.9170057e-09 -5.9669711e-10 -4.6965131e-09 -3.457807e-09 -334.70028 0 1117426 -334.70028 -334.70028 3.1985055e-10 1.8977897e-09 -7.6910093e-10 -1.6913717e-10 -334.70028 0 Loop time of 29.829 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.699043394 -334.700279293 -334.700279293 Force two-norm initial, final = 0.663558 3.42288e-12 Force max component initial, final = 0.484555 2.26668e-12 Final line search alpha, max atom move = 1 2.26668e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.396 | 27.396 | 27.396 | 0.0 | 91.84 Neigh | 0.52081 | 0.52081 | 0.52081 | 0.0 | 1.75 Comm | 0.50852 | 0.50852 | 0.50852 | 0.0 | 1.70 Output | 0.020911 | 0.020911 | 0.020911 | 0.0 | 0.07 Modify | 0.022574 | 0.022574 | 0.022574 | 0.0 | 0.08 Other | | 1.36 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46044 ave 46044 max 46044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46044 Ave neighs/atom = 396.931 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 : 1117426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117426 -334.62743 -334.62743 93.36531 -352.18282 166.75294 465.52581 -334.62743 0 1117500 -334.62907 -334.62907 -9.2129869 -27.730466 -4.7083841 4.7998891 -334.62907 0 1117600 -334.6291 -334.6291 -0.45646229 1.530708 -1.7625608 -1.1375341 -334.6291 0 1117700 -334.6291 -334.6291 -0.088270881 0.037411002 -1.7162116 1.413988 -334.6291 0 1117800 -334.6291 -334.6291 -0.40853248 -0.78886825 -0.64967783 0.21294864 -334.6291 0 1117900 -334.6291 -334.6291 -0.024162834 -0.083350972 -0.017021483 0.027883952 -334.6291 0 1118000 -334.6291 -334.6291 0.043822531 0.012875725 0.06393086 0.054661008 -334.6291 0 1118100 -334.6291 -334.6291 -0.00035703301 -0.0034367952 -0.00091362935 0.0032793255 -334.6291 0 1118101 -334.6291 -334.6291 -0.00070269608 -4.6676017e-05 -0.0014247924 -0.00063661979 -334.6291 0 Loop time of 19.4205 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 = -334.627429896 -334.629099231 -334.629099231 Force two-norm initial, final = 0.743102 2.11232e-06 Force max component initial, final = 0.555838 1.70112e-06 Final line search alpha, max atom move = 1 1.70112e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.864 | 17.864 | 17.864 | 0.0 | 91.99 Neigh | 0.47168 | 0.47168 | 0.47168 | 0.0 | 2.43 Comm | 0.27015 | 0.27015 | 0.27015 | 0.0 | 1.39 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.01 Other | | 0.8125 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46038 ave 46038 max 46038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46038 Ave neighs/atom = 396.879 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 : 1118101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118101 -334.55151 -334.55151 101.91022 -348.4085 154.92444 499.21473 -334.55151 0 1118200 -334.55335 -334.55335 -1.4361141 1.7678003 -3.7727659 -2.3033767 -334.55335 0 1118300 -334.55336 -334.55336 -0.090823081 -0.74585599 0.3772489 0.096137853 -334.55336 0 1118400 -334.55336 -334.55336 -0.15300682 -0.36712631 0.02982793 -0.12172208 -334.55336 0 1118500 -334.55336 -334.55336 -0.00010287646 -0.00012290832 -6.0724602e-05 -0.00012499647 -334.55336 0 1118600 -334.55336 -334.55336 -2.9127247e-06 -2.8511999e-06 -3.5556578e-06 -2.3313163e-06 -334.55336 0 1118700 -334.55336 -334.55336 -1.6605165e-07 -1.940525e-07 -1.7369702e-07 -1.3040543e-07 -334.55336 0 1118800 -334.55336 -334.55336 -8.993697e-09 -6.5831912e-09 -1.3676831e-08 -6.7210695e-09 -334.55336 0 1118900 -334.55336 -334.55336 6.6466663e-10 2.634158e-09 -2.2976193e-09 1.6574612e-09 -334.55336 0 1118913 -334.55336 -334.55336 2.0472627e-09 4.8539675e-09 -1.691124e-09 2.9789446e-09 -334.55336 0 Loop time of 23.2433 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 = -334.551507381 -334.553361007 -334.553361007 Force two-norm initial, final = 0.770101 7.81976e-12 Force max component initial, final = 0.596144 5.79911e-12 Final line search alpha, max atom move = 1 5.79911e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.5 | 21.5 | 21.5 | 0.0 | 92.50 Neigh | 0.60068 | 0.60068 | 0.60068 | 0.0 | 2.58 Comm | 0.39596 | 0.39596 | 0.39596 | 0.0 | 1.70 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0017912 | 0.0017912 | 0.0017912 | 0.0 | 0.01 Other | | 0.7443 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46011 ave 46011 max 46011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46011 Ave neighs/atom = 396.647 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 : 1118913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118913 -334.47791 -334.47791 89.578646 -353.2815 135.81999 486.19745 -334.47791 0 1119000 -334.47963 -334.47963 6.3248141 -6.4090186 15.974432 9.4090291 -334.47963 0 1119100 -334.47964 -334.47964 0.28026275 0.81048522 -0.010162251 0.040465266 -334.47964 0 1119200 -334.47964 -334.47964 -0.077871376 -0.14495417 0.23984267 -0.32850263 -334.47964 0 1119300 -334.47964 -334.47964 0.029755196 0.04055373 0.012824938 0.03588692 -334.47964 0 1119400 -334.47964 -334.47964 0.080413544 0.024991721 0.16285896 0.053389948 -334.47964 0 1119500 -334.47964 -334.47964 0.00054740656 0.0021222118 0.011815119 -0.012295111 -334.47964 0 1119600 -334.47964 -334.47964 -0.00061546653 0.0023739455 -0.0022049334 -0.0020154117 -334.47964 0 1119700 -334.47964 -334.47964 6.9767234e-07 8.4566425e-07 6.3455873e-07 6.1279403e-07 -334.47964 0 1119722 -334.47964 -334.47964 3.3069419e-08 -5.3181859e-08 -4.9505815e-07 6.4744827e-07 -334.47964 0 Loop time of 23.2419 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 = -334.477912002 -334.479640648 -334.479640648 Force two-norm initial, final = 0.755063 1.01797e-09 Force max component initial, final = 0.580686 7.73162e-10 Final line search alpha, max atom move = 1 7.73162e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.47 | 21.47 | 21.47 | 0.0 | 92.37 Neigh | 0.54012 | 0.54012 | 0.54012 | 0.0 | 2.32 Comm | 0.36339 | 0.36339 | 0.36339 | 0.0 | 1.56 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.02213 | 0.02213 | 0.02213 | 0.0 | 0.10 Other | | 0.8462 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45984 ave 45984 max 45984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45984 Ave neighs/atom = 396.414 Neighbor list builds = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119722 -334.41183 -334.41183 89.177405 -289.47414 114.63392 442.37243 -334.41183 0 1119800 -334.4132 -334.4132 18.01891 17.629593 14.363363 22.063775 -334.4132 0 1119900 -334.41322 -334.41322 4.4254148 2.7506537 3.9058512 6.6197395 -334.41322 0 1120000 -334.41322 -334.41322 -0.50254295 -0.81090879 -1.1653556 0.46863553 -334.41322 0 1120100 -334.41322 -334.41322 -0.029940005 -0.16113795 0.10006522 -0.028747287 -334.41322 0 1120152 -334.41322 -334.41322 -0.0064421424 -0.010258101 -0.0029066434 -0.0061616831 -334.41322 0 Loop time of 12.5948 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 = -334.411826988 -334.413222557 -334.413222557 Force two-norm initial, final = 0.663994 3.30747e-05 Force max component initial, final = 0.528416 1.22579e-05 Final line search alpha, max atom move = 1 1.22579e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.611 | 11.611 | 11.611 | 0.0 | 92.19 Neigh | 0.34164 | 0.34164 | 0.34164 | 0.0 | 2.71 Comm | 0.11347 | 0.11347 | 0.11347 | 0.0 | 0.90 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.01 Other | | 0.5277 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45778 ave 45778 max 45778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45778 Ave neighs/atom = 394.638 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 : 1120152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120152 -334.35709 -334.35709 66.57823 -255.47496 91.861459 363.34819 -334.35709 0 1120200 -334.358 -334.358 5.2442399 0.85293424 11.769108 3.1106776 -334.358 0 1120300 -334.35803 -334.35803 0.4992468 3.1825658 0.78774859 -2.472574 -334.35803 0 1120400 -334.35803 -334.35803 -1.0219693 -0.1061357 -3.5996194 0.63984735 -334.35803 0 1120500 -334.35804 -334.35804 -0.33088928 -0.71108103 -0.2381755 -0.043411297 -334.35804 0 1120600 -334.35804 -334.35804 0.0028435445 -0.0011306169 -0.0014300489 0.011091299 -334.35804 0 1120700 -334.35804 -334.35804 -7.2505353e-07 1.5545531e-06 -1.7495781e-06 -1.9801356e-06 -334.35804 0 1120800 -334.35804 -334.35804 1.5342797e-09 -4.7433622e-10 -4.5718384e-09 9.6490137e-09 -334.35804 0 1120872 -334.35804 -334.35804 -2.9390447e-09 -3.5728347e-09 -1.9056615e-09 -3.338638e-09 -334.35804 0 Loop time of 20.9368 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 = -334.357092022 -334.358035091 -334.358035091 Force two-norm initial, final = 0.556309 8.67592e-12 Force max component initial, final = 0.434081 4.26966e-12 Final line search alpha, max atom move = 1 4.26966e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.659 | 18.659 | 18.659 | 0.0 | 89.12 Neigh | 0.65936 | 0.65936 | 0.65936 | 0.0 | 3.15 Comm | 0.46488 | 0.46488 | 0.46488 | 0.0 | 2.22 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0019963 | 0.0019963 | 0.0019963 | 0.0 | 0.01 Other | | 1.152 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45750 ave 45750 max 45750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45750 Ave neighs/atom = 394.397 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120872 -334.3167 -334.3167 55.030825 -183.26881 64.666154 283.69513 -334.3167 0 1120900 -334.31717 -334.31717 -7.6425165 14.730767 -0.38319943 -37.275117 -334.31717 0 1121000 -334.31723 -334.31723 -0.31057504 -0.77583243 -0.98364385 0.82775115 -334.31723 0 1121100 -334.31723 -334.31723 -0.35360645 -0.52833426 -1.2007465 0.66826139 -334.31723 0 1121200 -334.31723 -334.31723 -0.075277019 -0.24400308 0.28278563 -0.2646136 -334.31723 0 1121300 -334.31723 -334.31723 -0.024382997 0.042419513 0.0075773838 -0.12314589 -334.31723 0 1121369 -334.31723 -334.31723 0.0040519396 0.0015570009 0.0068909542 0.0037078636 -334.31723 0 Loop time of 14.3594 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 = -334.31670228 -334.317233113 -334.317233113 Force two-norm initial, final = 0.421319 9.56239e-06 Force max component initial, final = 0.338959 8.23348e-06 Final line search alpha, max atom move = 1 8.23348e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.067 | 13.067 | 13.067 | 0.0 | 91.00 Neigh | 0.29079 | 0.29079 | 0.29079 | 0.0 | 2.03 Comm | 0.34536 | 0.34536 | 0.34536 | 0.0 | 2.41 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0014527 | 0.0014527 | 0.0014527 | 0.0 | 0.01 Other | | 0.6546 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45764 ave 45764 max 45764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45764 Ave neighs/atom = 394.517 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 : 1121369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121369 -334.29261 -334.29261 23.632664 -124.60361 40.268758 155.23284 -334.29261 0 1121400 -334.29278 -334.29278 -2.7956893 -4.6898561 -2.3837004 -1.3135114 -334.29278 0 1121500 -334.2928 -334.2928 0.6282028 -1.0338293 0.14813055 2.7703071 -334.2928 0 1121600 -334.2928 -334.2928 0.77052713 1.1280046 1.2246136 -0.041036823 -334.2928 0 1121700 -334.2928 -334.2928 -0.12113609 -0.40438539 0.10567285 -0.064695724 -334.2928 0 1121800 -334.2928 -334.2928 -0.0027744606 -0.0078579089 0.0014069164 -0.0018723893 -334.2928 0 1121900 -334.2928 -334.2928 -1.1999834e-05 -0.00084155238 -0.00038043071 0.0011859836 -334.2928 0 1121925 -334.2928 -334.2928 0.00010345726 -8.5758679e-05 0.00018020875 0.00021592171 -334.2928 0 Loop time of 15.8791 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 = -334.292612789 -334.292800535 -334.292800535 Force two-norm initial, final = 0.248946 3.88062e-07 Force max component initial, final = 0.185489 2.57994e-07 Final line search alpha, max atom move = 1 2.57994e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.481 | 14.481 | 14.481 | 0.0 | 91.20 Neigh | 0.28125 | 0.28125 | 0.28125 | 0.0 | 1.77 Comm | 0.31142 | 0.31142 | 0.31142 | 0.0 | 1.96 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0016263 | 0.0016263 | 0.0016263 | 0.0 | 0.01 Other | | 0.8031 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45792 ave 45792 max 45792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45792 Ave neighs/atom = 394.759 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121925 -334.28599 -334.28599 -1.0256954 -42.282241 -2.3182186 41.523373 -334.28599 0 1122000 -334.28601 -334.28601 -0.45581871 -0.19018293 -1.7395172 0.56224405 -334.28601 0 1122100 -334.28601 -334.28601 0.18465409 -0.40612986 0.62789769 0.33219445 -334.28601 0 1122200 -334.28601 -334.28601 0.299338 -0.014599765 0.70724644 0.20536733 -334.28601 0 1122300 -334.28601 -334.28601 0.20195067 0.33513891 0.3004504 -0.0297373 -334.28601 0 1122319 -334.28601 -334.28601 -0.024873647 -0.032182545 -0.038652065 -0.0037863299 -334.28601 0 Loop time of 11.2654 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 = -334.285988584 -334.286008192 -334.286008192 Force two-norm initial, final = 0.0732273 7.94996e-05 Force max component initial, final = 0.0505256 4.61878e-05 Final line search alpha, max atom move = 1 4.61878e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.209 | 10.209 | 10.209 | 0.0 | 90.62 Neigh | 0.18541 | 0.18541 | 0.18541 | 0.0 | 1.65 Comm | 0.1882 | 0.1882 | 0.1882 | 0.0 | 1.67 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.021382 | 0.021382 | 0.021382 | 0.0 | 0.19 Other | | 0.6612 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45776 ave 45776 max 45776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45776 Ave neighs/atom = 394.621 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122319 -334.29714 -334.29714 -26.008883 36.277891 -17.12041 -97.184129 -334.29714 0 1122400 -334.29719 -334.29719 0.71861662 0.87364873 1.1027329 0.17946827 -334.29719 0 1122500 -334.29719 -334.29719 -0.56581713 -1.1216972 -0.55924384 -0.016510378 -334.29719 0 1122600 -334.29719 -334.29719 -0.15567116 -0.32039284 -0.20532345 0.058702816 -334.29719 0 1122700 -334.2972 -334.2972 -0.90049387 0.04660293 -0.64166412 -2.1064204 -334.2972 0 1122792 -334.2972 -334.2972 -0.016709878 0.0022012245 -0.030678805 -0.021652053 -334.2972 0 Loop time of 13.5805 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.297138528 -334.297195054 -334.297195054 Force two-norm initial, final = 0.128817 4.72495e-05 Force max component initial, final = 0.116132 3.66592e-05 Final line search alpha, max atom move = 1 3.66592e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.324 | 12.324 | 12.324 | 0.0 | 90.75 Neigh | 0.27246 | 0.27246 | 0.27246 | 0.0 | 2.01 Comm | 0.32942 | 0.32942 | 0.32942 | 0.0 | 2.43 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.01 Other | | 0.6532 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45832 ave 45832 max 45832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45832 Ave neighs/atom = 395.103 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 : 1122792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122792 -334.32546 -334.32546 -41.084205 119.51589 -47.670731 -195.09777 -334.32546 0 1122800 -334.32563 -334.32563 -1.7209305 5.2663145 -24.048151 13.619045 -334.32563 0 1122900 -334.32572 -334.32572 0.5010219 1.0858322 -0.085621 0.50285455 -334.32572 0 1123000 -334.32573 -334.32573 -0.39367217 0.92806051 -1.5275888 -0.58148819 -334.32573 0 1123100 -334.32573 -334.32573 0.085568934 -0.00098028199 0.082148287 0.1755388 -334.32573 0 1123200 -334.32573 -334.32573 -0.063953265 -0.057324648 0.020084426 -0.15461957 -334.32573 0 1123218 -334.32573 -334.32573 -0.00029202114 0.0039872239 0.0042419072 -0.0091051946 -334.32573 0 Loop time of 12.2133 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 = -334.325459908 -334.325725476 -334.325725476 Force two-norm initial, final = 0.286784 1.35452e-05 Force max component initial, final = 0.233126 1.08805e-05 Final line search alpha, max atom move = 1 1.08805e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.191 | 11.191 | 11.191 | 0.0 | 91.63 Neigh | 0.25727 | 0.25727 | 0.25727 | 0.0 | 2.11 Comm | 0.31302 | 0.31302 | 0.31302 | 0.0 | 2.56 Output | 0.020628 | 0.020628 | 0.020628 | 0.0 | 0.17 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.01 Other | | 0.4305 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45838 ave 45838 max 45838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45838 Ave neighs/atom = 395.155 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 : 1123218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123218 -334.36945 -334.36945 -69.018629 186.55616 -76.678195 -316.93385 -334.36945 0 1123300 -334.37008 -334.37008 -1.7579636 0.55405008 0.46286559 -6.2908064 -334.37008 0 1123400 -334.37009 -334.37009 0.22033455 0.78015 1.3782433 -1.4973896 -334.37009 0 1123500 -334.37009 -334.37009 -1.0755121 -0.61640531 -1.4123197 -1.1978114 -334.37009 0 1123600 -334.37009 -334.37009 -0.073275622 -0.2216521 0.75584227 -0.75401703 -334.37009 0 1123700 -334.37009 -334.37009 -0.048463508 -0.0219469 -0.066737872 -0.056705753 -334.37009 0 1123800 -334.37009 -334.37009 -7.1118185e-05 -0.00060153169 -3.8099823e-05 0.00042627696 -334.37009 0 1123900 -334.37009 -334.37009 -4.9972012e-05 -0.0001498365 -2.8353636e-05 2.8274096e-05 -334.37009 0 1124000 -334.37009 -334.37009 1.2659721e-11 1.7917916e-09 2.8799395e-09 -4.6337519e-09 -334.37009 0 1124004 -334.37009 -334.37009 -6.137385e-09 -1.1479255e-07 -4.6632743e-09 1.0104367e-07 -334.37009 0 Loop time of 22.6715 on 1 procs for 786 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.369446541 -334.370093639 -334.370093639 Force two-norm initial, final = 0.459984 1.89897e-10 Force max component initial, final = 0.378686 1.37124e-10 Final line search alpha, max atom move = 1 1.37124e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.545 | 20.545 | 20.545 | 0.0 | 90.62 Neigh | 0.31516 | 0.31516 | 0.31516 | 0.0 | 1.39 Comm | 0.49668 | 0.49668 | 0.49668 | 0.0 | 2.19 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.038758 | 0.038758 | 0.038758 | 0.0 | 0.17 Other | | 1.276 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45859 ave 45859 max 45859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45859 Ave neighs/atom = 395.336 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 : 1124004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124004 -334.42718 -334.42718 -73.849089 260.86683 -103.45682 -378.95728 -334.42718 0 1124100 -334.42822 -334.42822 6.4205915 8.6512338 1.0083548 9.6021859 -334.42822 0 1124200 -334.42824 -334.42824 0.052323972 -0.63479201 -0.137308 0.92907192 -334.42824 0 1124300 -334.42824 -334.42824 0.015661156 0.028166728 0.011827141 0.0069895978 -334.42824 0 1124400 -334.42824 -334.42824 -0.015488657 -0.012665763 -0.015709454 -0.018090754 -334.42824 0 1124500 -334.42824 -334.42824 8.8433825e-09 -1.8980144e-06 2.4868857e-06 -5.6234113e-07 -334.42824 0 1124600 -334.42824 -334.42824 2.8954467e-08 3.9765051e-08 2.637494e-08 2.0723412e-08 -334.42824 0 1124680 -334.42824 -334.42824 -1.2073745e-09 -2.8553358e-09 1.8293602e-09 -2.5961481e-09 -334.42824 0 Loop time of 19.9109 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.427184386 -334.428240015 -334.428240015 Force two-norm initial, final = 0.578103 5.87054e-12 Force max component initial, final = 0.452744 3.41016e-12 Final line search alpha, max atom move = 1 3.41016e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.676 | 17.676 | 17.676 | 0.0 | 88.78 Neigh | 0.79567 | 0.79567 | 0.79567 | 0.0 | 4.00 Comm | 0.48689 | 0.48689 | 0.48689 | 0.0 | 2.45 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0018899 | 0.0018899 | 0.0018899 | 0.0 | 0.01 Other | | 0.9498 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45886 ave 45886 max 45886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45886 Ave neighs/atom = 395.569 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 : 1124680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124680 -334.49545 -334.49545 -84.711275 305.76725 -123.052 -436.84907 -334.49545 0 1124700 -334.49667 -334.49667 3.4713588 -43.359975 -8.063788 61.837839 -334.49667 0 1124800 -334.4969 -334.4969 -6.0415131 9.7655867 -16.897363 -10.992763 -334.4969 0 1124900 -334.4969 -334.4969 0.84468228 0.94753596 1.091735 0.49477589 -334.4969 0 1125000 -334.4969 -334.4969 0.12902035 -0.031397556 0.045644556 0.37281404 -334.4969 0 1125100 -334.4969 -334.4969 -0.0077398531 -0.001450397 -0.03364728 0.011878117 -334.4969 0 1125200 -334.4969 -334.4969 0.0071932314 0.017970006 0.0027847334 0.00082495525 -334.4969 0 1125300 -334.4969 -334.4969 0.0035686255 0.0058826241 0.0039817334 0.00084151907 -334.4969 0 1125400 -334.4969 -334.4969 5.3290875e-06 0.0033154457 -0.0035997482 0.00030028972 -334.4969 0 1125500 -334.4969 -334.4969 3.407666e-08 4.2217457e-08 2.7051664e-08 3.2960858e-08 -334.4969 0 1125566 -334.4969 -334.4969 6.384755e-09 1.8222337e-08 3.1380504e-09 -2.2061219e-09 -334.4969 0 Loop time of 25.6983 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 = -334.495450639 -334.496902694 -334.496902694 Force two-norm initial, final = 0.671136 3.6654e-11 Force max component initial, final = 0.521845 2.17591e-11 Final line search alpha, max atom move = 1 2.17591e-11 Iterations, force evaluations = 886 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.156 | 23.156 | 23.156 | 0.0 | 90.11 Neigh | 0.62382 | 0.62382 | 0.62382 | 0.0 | 2.43 Comm | 0.42948 | 0.42948 | 0.42948 | 0.0 | 1.67 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.0024498 | 0.0024498 | 0.0024498 | 0.0 | 0.01 Other | | 1.486 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46069 ave 46069 max 46069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46069 Ave neighs/atom = 397.147 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 : 1125566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125566 -334.56999 -334.56999 -90.155496 336.34816 -134.11508 -472.69957 -334.56999 0 1125600 -334.57161 -334.57161 5.5533206 55.43362 -3.4119648 -35.361693 -334.57161 0 1125700 -334.57172 -334.57172 1.9592382 0.6557743 4.9158954 0.30604501 -334.57172 0 1125800 -334.57172 -334.57172 0.029897893 0.14732037 0.18723677 -0.24486347 -334.57172 0 1125900 -334.57172 -334.57172 -0.087695655 -0.070862866 0.14153834 -0.33376244 -334.57172 0 1126000 -334.57172 -334.57172 0.06141289 0.059545126 0.084879524 0.039814021 -334.57172 0 1126100 -334.57172 -334.57172 -0.00012691009 -0.0021111187 -0.00020604671 0.0019364351 -334.57172 0 1126200 -334.57172 -334.57172 -0.00054164138 -0.00022663813 9.9961e-05 -0.001498247 -334.57172 0 1126272 -334.57172 -334.57172 1.2900015e-05 1.5983743e-05 9.3621067e-06 1.3354195e-05 -334.57172 0 Loop time of 20.4311 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 = -334.569993749 -334.571723849 -334.571723849 Force two-norm initial, final = 0.729973 6.54946e-07 Force max component initial, final = 0.564593 1.31918e-07 Final line search alpha, max atom move = 1 1.31918e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.963 | 17.963 | 17.963 | 0.0 | 87.92 Neigh | 0.62153 | 0.62153 | 0.62153 | 0.0 | 3.04 Comm | 0.54359 | 0.54359 | 0.54359 | 0.0 | 2.66 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.002028 | 0.002028 | 0.002028 | 0.0 | 0.01 Other | | 1.3 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46122 ave 46122 max 46122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46122 Ave neighs/atom = 397.603 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 : 1126272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126272 -334.64531 -334.64531 -88.704288 352.25315 -153.45667 -464.90935 -334.64531 0 1126300 -334.64688 -334.64688 -14.596794 -2.7293764 -51.459047 10.398042 -334.64688 0 1126400 -334.64705 -334.64705 -1.2609677 -3.401504 -1.8902077 1.5088086 -334.64705 0 1126500 -334.64706 -334.64706 0.60736483 -0.50833073 1.8893439 0.44108131 -334.64706 0 1126600 -334.64706 -334.64706 -0.078045133 -0.62229306 0.22787186 0.1602858 -334.64706 0 1126700 -334.64706 -334.64706 -0.10623792 -0.059392435 -0.12465143 -0.1346699 -334.64706 0 1126800 -334.64706 -334.64706 -0.00038093758 -0.0088440878 0.015387225 -0.0076859495 -334.64706 0 1126821 -334.64706 -334.64706 4.235692e-05 -0.0013733251 -8.9774316e-05 0.0015901701 -334.64706 0 Loop time of 16.0713 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.645305921 -334.647055562 -334.647055562 Force two-norm initial, final = 0.738898 2.87656e-06 Force max component initial, final = 0.555208 1.89931e-06 Final line search alpha, max atom move = 1 1.89931e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.71 | 14.71 | 14.71 | 0.0 | 91.53 Neigh | 0.5125 | 0.5125 | 0.5125 | 0.0 | 3.19 Comm | 0.22594 | 0.22594 | 0.22594 | 0.0 | 1.41 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0015848 | 0.0015848 | 0.0015848 | 0.0 | 0.01 Other | | 0.6214 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46142 ave 46142 max 46142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46142 Ave neighs/atom = 397.776 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 : 1126821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126821 -334.71444 -334.71444 -83.58525 340.44232 -160.76765 -430.43042 -334.71444 0 1126900 -334.71594 -334.71594 -5.9048005 -5.1872486 -9.3795866 -3.1475664 -334.71594 0 1127000 -334.71596 -334.71596 2.7319262 3.9318039 1.2763777 2.9875971 -334.71596 0 1127100 -334.71596 -334.71596 0.73041575 0.52141633 -0.066095053 1.735926 -334.71596 0 1127200 -334.71596 -334.71596 -0.17084209 -0.39817982 -0.55142776 0.43708131 -334.71596 0 1127300 -334.71596 -334.71596 0.0094465306 0.011432011 -0.010480438 0.027388019 -334.71596 0 1127400 -334.71596 -334.71596 0.00015706787 0.00014329249 9.3996203e-05 0.00023391491 -334.71596 0 1127500 -334.71596 -334.71596 1.0251181e-06 1.2285298e-06 1.0213734e-06 8.2545126e-07 -334.71596 0 1127600 -334.71596 -334.71596 -9.050803e-09 -1.1993831e-08 -1.9410133e-09 -1.3217565e-08 -334.71596 0 1127700 -334.71596 -334.71596 2.0158951e-09 2.6988279e-09 3.4555708e-09 -1.0671344e-10 -334.71596 0 1127709 -334.71596 -334.71596 -1.7223314e-08 -3.4851729e-08 -1.0057949e-08 -6.7602635e-09 -334.71596 0 Loop time of 25.6473 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 = -334.714443242 -334.715957449 -334.715957449 Force two-norm initial, final = 0.699409 4.4268e-11 Force max component initial, final = 0.513962 4.1596e-11 Final line search alpha, max atom move = 1 4.1596e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.715 | 22.715 | 22.715 | 0.0 | 88.57 Neigh | 0.54573 | 0.54573 | 0.54573 | 0.0 | 2.13 Comm | 0.52968 | 0.52968 | 0.52968 | 0.0 | 2.07 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.063555 | 0.063555 | 0.063555 | 0.0 | 0.25 Other | | 1.792 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46154 ave 46154 max 46154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46154 Ave neighs/atom = 397.879 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127709 -334.77027 -334.77027 -70.237257 307.13287 -162.88359 -354.96105 -334.77027 0 1127800 -334.77129 -334.77129 -8.426425 -10.109784 -11.389465 -3.7800262 -334.77129 0 1127900 -334.77131 -334.77131 -0.77000711 -0.01998336 -0.40708042 -1.8829576 -334.77131 0 1128000 -334.77131 -334.77131 -1.227714 -0.99120375 -2.1894458 -0.50249258 -334.77131 0 1128100 -334.77132 -334.77132 -0.015368749 0.012343816 0.0033263931 -0.061776456 -334.77132 0 1128200 -334.77132 -334.77132 -0.030721986 0.011429858 -0.038524308 -0.06507151 -334.77132 0 1128300 -334.77132 -334.77132 -0.00015448119 -0.00027576531 0.00046921991 -0.00065689817 -334.77132 0 1128400 -334.77132 -334.77132 -7.0317558e-06 -2.6184554e-06 -1.5718684e-05 -2.7581276e-06 -334.77132 0 1128428 -334.77132 -334.77132 -2.2919748e-07 -7.4495091e-07 -3.3148439e-06 3.3722024e-06 -334.77132 0 Loop time of 20.9575 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.770270037 -334.771315114 -334.771315114 Force two-norm initial, final = 0.605783 5.91783e-09 Force max component initial, final = 0.423793 4.02663e-09 Final line search alpha, max atom move = 1 4.02663e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.28 | 19.28 | 19.28 | 0.0 | 92.00 Neigh | 0.59015 | 0.59015 | 0.59015 | 0.0 | 2.82 Comm | 0.37428 | 0.37428 | 0.37428 | 0.0 | 1.79 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0020123 | 0.0020123 | 0.0020123 | 0.0 | 0.01 Other | | 0.7108 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46159 ave 46159 max 46159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46159 Ave neighs/atom = 397.922 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 : 1128428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128428 -334.80571 -334.80571 -40.202293 244.7054 -146.67566 -218.63662 -334.80571 0 1128500 -334.80613 -334.80613 -0.92755983 -3.773817 -16.133703 17.124841 -334.80613 0 1128600 -334.80616 -334.80616 -3.012673 0.024261047 3.1765371 -12.238817 -334.80616 0 1128700 -334.80616 -334.80616 0.1583993 1.3489429 -0.95366599 0.079921016 -334.80616 0 1128800 -334.80616 -334.80616 -0.30765363 -0.22457777 -0.52336742 -0.17501569 -334.80616 0 1128900 -334.80616 -334.80616 0.010960191 0.099683842 -0.069871815 0.0030685467 -334.80616 0 1129000 -334.80616 -334.80616 -0.011138002 0.066638842 -0.05118239 -0.048870457 -334.80616 0 1129100 -334.80616 -334.80616 -0.024387345 -0.057142981 0.0058952315 -0.021914285 -334.80616 0 1129200 -334.80616 -334.80616 -0.00040099433 0.0016116707 0.0016760192 -0.0044906729 -334.80616 0 1129300 -334.80616 -334.80616 -1.1885898e-05 1.0162678e-05 -0.00010155806 5.5737686e-05 -334.80616 0 1129400 -334.80616 -334.80616 -1.1249678e-09 -3.9933441e-09 -7.1494139e-09 7.7678547e-09 -334.80616 0 1129500 -334.80616 -334.80616 -8.0649798e-10 5.4093797e-11 -8.8520041e-09 6.3784164e-09 -334.80616 0 1129600 -334.80616 -334.80616 -2.8962573e-09 -7.0855287e-09 -5.0679253e-09 3.4646819e-09 -334.80616 0 1129700 -334.80616 -334.80616 2.4530081e-09 4.2072193e-09 2.0389557e-09 1.1128494e-09 -334.80616 0 1129701 -334.80616 -334.80616 -2.0388907e-09 4.8636275e-10 -1.2931507e-09 -5.3098841e-09 -334.80616 0 Loop time of 37.4372 on 1 procs for 1273 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.805708525 -334.806160329 -334.806160329 Force two-norm initial, final = 0.436265 7.27861e-12 Force max component initial, final = 0.292126 6.33939e-12 Final line search alpha, max atom move = 1 6.33939e-12 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.544 | 33.544 | 33.544 | 0.0 | 89.60 Neigh | 1.554 | 1.554 | 1.554 | 0.0 | 4.15 Comm | 0.54994 | 0.54994 | 0.54994 | 0.0 | 1.47 Output | 0.021021 | 0.021021 | 0.021021 | 0.0 | 0.06 Modify | 0.023979 | 0.023979 | 0.023979 | 0.0 | 0.06 Other | | 1.744 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46147 ave 46147 max 46147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46147 Ave neighs/atom = 397.819 Neighbor list builds = 159 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129701 -334.81498 -334.81498 -10.638759 169.35407 -132.5113 -68.75904 -334.81498 0 1129800 -334.81505 -334.81505 0.98456618 1.6026735 -0.0890258 1.4400508 -334.81505 0 1129900 -334.81506 -334.81506 -0.22242616 -0.29076489 -1.2765743 0.90006074 -334.81506 0 1130000 -334.81506 -334.81506 0.10876614 0.42430712 -0.072912875 -0.02509583 -334.81506 0 1130100 -334.81506 -334.81506 0.081325265 0.13166805 0.031223947 0.0810838 -334.81506 0 1130200 -334.81506 -334.81506 -0.00011822327 -0.0010778321 -0.00024500838 0.00096817069 -334.81506 0 1130300 -334.81506 -334.81506 -6.9531322e-05 -0.00016429118 8.3187757e-05 -0.00012749054 -334.81506 0 1130377 -334.81506 -334.81506 2.3211715e-06 -9.1872396e-06 -1.0435247e-07 1.6255106e-05 -334.81506 0 Loop time of 19.3291 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 = -334.814979099 -334.81505756 -334.81505756 Force two-norm initial, final = 0.270822 2.42162e-08 Force max component initial, final = 0.202159 1.94045e-08 Final line search alpha, max atom move = 1 1.94045e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.073 | 18.073 | 18.073 | 0.0 | 93.50 Neigh | 0.27232 | 0.27232 | 0.27232 | 0.0 | 1.41 Comm | 0.34147 | 0.34147 | 0.34147 | 0.0 | 1.77 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.022304 | 0.022304 | 0.022304 | 0.0 | 0.12 Other | | 0.6195 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46148 ave 46148 max 46148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46148 Ave neighs/atom = 397.828 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 : 1130377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130377 -334.79484 -334.79484 24.701535 60.341822 -112.52494 126.28772 -334.79484 0 1130400 -334.79497 -334.79497 -2.6708637 -2.0758871 -6.059441 0.12273698 -334.79497 0 1130500 -334.79499 -334.79499 0.43306966 3.0816334 -1.7364559 -0.045968501 -334.79499 0 1130600 -334.79499 -334.79499 0.045494847 0.090757618 0.12020302 -0.074476093 -334.79499 0 1130700 -334.79499 -334.79499 0.029628484 0.050207896 0.043498996 -0.0048214418 -334.79499 0 1130800 -334.79499 -334.79499 -0.00010043331 -0.000116672 4.2833412e-05 -0.00022746135 -334.79499 0 1130819 -334.79499 -334.79499 0.0014426983 0.0023372346 0.0011618393 0.00082902083 -334.79499 0 Loop time of 12.782 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794835968 -334.794986809 -334.794986809 Force two-norm initial, final = 0.21979 3.27627e-06 Force max component initial, final = 0.150748 2.78988e-06 Final line search alpha, max atom move = 1 2.78988e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.91 | 11.91 | 11.91 | 0.0 | 93.18 Neigh | 0.22595 | 0.22595 | 0.22595 | 0.0 | 1.77 Comm | 0.23003 | 0.23003 | 0.23003 | 0.0 | 1.80 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.01 Other | | 0.414 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46158 ave 46158 max 46158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46158 Ave neighs/atom = 397.914 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 : 1130819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130819 -334.74541 -334.74541 57.158745 -47.825198 -88.343015 307.64445 -334.74541 0 1130900 -334.74616 -334.74616 -6.3375586 -1.2342254 -10.458833 -7.319617 -334.74616 0 1131000 -334.74617 -334.74617 -0.30743387 -1.5264366 -0.60178377 1.2059188 -334.74617 0 1131100 -334.74617 -334.74617 -0.033165084 -0.024926064 -0.039971934 -0.034597255 -334.74617 0 1131200 -334.74617 -334.74617 -0.00018179301 -0.0045196181 0.0075516744 -0.0035774354 -334.74617 0 1131300 -334.74617 -334.74617 3.1832971e-07 -8.0603875e-06 6.2555152e-06 2.7598614e-06 -334.74617 0 1131400 -334.74617 -334.74617 1.352878e-09 -2.4701051e-08 -1.8104703e-08 4.6864388e-08 -334.74617 0 1131452 -334.74617 -334.74617 1.6434049e-09 -5.8269644e-09 2.8934936e-09 7.8636853e-09 -334.74617 0 Loop time of 18.1857 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 = -334.745414663 -334.746166545 -334.746166545 Force two-norm initial, final = 0.402187 2.12066e-11 Force max component initial, final = 0.367245 9.38607e-12 Final line search alpha, max atom move = 1 9.38607e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.549 | 16.549 | 16.549 | 0.0 | 91.00 Neigh | 0.31289 | 0.31289 | 0.31289 | 0.0 | 1.72 Comm | 0.24631 | 0.24631 | 0.24631 | 0.0 | 1.35 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0015974 | 0.0015974 | 0.0015974 | 0.0 | 0.01 Other | | 1.076 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46158 ave 46158 max 46158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46158 Ave neighs/atom = 397.914 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 : 1131452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131452 -334.67033 -334.67033 100.0025 -132.84817 -53.747187 486.60286 -334.67033 0 1131500 -334.67201 -334.67201 -0.14266965 -6.4705783 5.3685464 0.67402303 -334.67201 0 1131600 -334.67208 -334.67208 0.49762918 2.3460816 1.2201638 -2.0733579 -334.67208 0 1131700 -334.67208 -334.67208 1.8899323 0.44193262 2.8703365 2.3575279 -334.67208 0 1131800 -334.67209 -334.67209 0.49953149 1.1559034 -0.54026583 0.88295687 -334.67209 0 1131900 -334.67209 -334.67209 -0.026613879 0.021638044 -0.062864843 -0.038614839 -334.67209 0 1132000 -334.67209 -334.67209 0.012783015 0.023425985 0.0026959177 0.012227142 -334.67209 0 1132100 -334.67209 -334.67209 -0.00040013429 1.0912379e-05 -0.00076294631 -0.00044836892 -334.67209 0 1132200 -334.67209 -334.67209 -2.867305e-05 -2.8965e-05 -3.534309e-05 -2.1711061e-05 -334.67209 0 1132300 -334.67209 -334.67209 -1.6093134e-09 1.8149171e-09 -1.0502761e-08 3.8599032e-09 -334.67209 0 1132323 -334.67209 -334.67209 1.0508365e-08 4.2138714e-08 9.5687555e-09 -2.0182374e-08 -334.67209 0 Loop time of 25.0199 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 = -334.670331481 -334.672085654 -334.672085654 Force two-norm initial, final = 0.629193 5.77276e-11 Force max component initial, final = 0.58092 5.03214e-11 Final line search alpha, max atom move = 1 5.03214e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.615 | 22.615 | 22.615 | 0.0 | 90.39 Neigh | 0.49788 | 0.49788 | 0.49788 | 0.0 | 1.99 Comm | 0.37118 | 0.37118 | 0.37118 | 0.0 | 1.48 Output | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.00 Modify | 0.0021341 | 0.0021341 | 0.0021341 | 0.0 | 0.01 Other | | 1.533 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46129 ave 46129 max 46129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46129 Ave neighs/atom = 397.664 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 : 1132323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132323 -334.57597 -334.57597 122.13634 -216.67123 -32.362266 615.4425 -334.57597 0 1132400 -334.57871 -334.57871 -15.432953 -29.011817 -4.8644296 -12.422614 -334.57871 0 1132500 -334.57875 -334.57875 0.74449707 0.15930095 1.2093892 0.86480107 -334.57875 0 1132600 -334.57875 -334.57875 0.021367744 -0.76266158 0.26649538 0.56026943 -334.57875 0 1132700 -334.57875 -334.57875 0.017598112 0.19665918 0.46083148 -0.60469632 -334.57875 0 1132800 -334.57875 -334.57875 0.0039110286 -0.0037821311 0.0040682345 0.011446983 -334.57875 0 1132900 -334.57875 -334.57875 0.0011268986 0.00043668541 0.00092001415 0.0020239963 -334.57875 0 1132950 -334.57875 -334.57875 0.0004073516 0.00029568735 0.00031860418 0.00060776325 -334.57875 0 Loop time of 18.145 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.57597484 -334.578751476 -334.578751476 Force two-norm initial, final = 0.809362 8.9702e-07 Force max component initial, final = 0.734837 7.25532e-07 Final line search alpha, max atom move = 1 7.25532e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.691 | 16.691 | 16.691 | 0.0 | 91.99 Neigh | 0.2618 | 0.2618 | 0.2618 | 0.0 | 1.44 Comm | 0.35228 | 0.35228 | 0.35228 | 0.0 | 1.94 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.021887 | 0.021887 | 0.021887 | 0.0 | 0.12 Other | | 0.818 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46073 ave 46073 max 46073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46073 Ave neighs/atom = 397.181 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 : 1132950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132950 -334.46991 -334.46991 142.1828 -280.10447 -6.7272654 713.38015 -334.46991 0 1133000 -334.47335 -334.47335 -38.381503 -86.518141 -12.855668 -15.770699 -334.47335 0 1133100 -334.47346 -334.47346 0.56166698 -0.97491387 1.0227869 1.637128 -334.47346 0 1133200 -334.47346 -334.47346 -0.05923312 0.023153916 -0.01639542 -0.18445786 -334.47346 0 1133300 -334.47346 -334.47346 -0.0064516785 -0.012592209 -0.0088304112 0.0020675848 -334.47346 0 1133400 -334.47346 -334.47346 0.00016122939 0.00017335478 0.00015984678 0.0001504866 -334.47346 0 1133484 -334.47346 -334.47346 -9.4937103e-07 1.3376773e-06 7.4655461e-06 -1.1651337e-05 -334.47346 0 Loop time of 15.5344 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 = -334.46991123 -334.473463218 -334.473463218 Force two-norm initial, final = 0.947765 1.75583e-08 Force max component initial, final = 0.851935 1.39115e-08 Final line search alpha, max atom move = 1 1.39115e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.868 | 13.868 | 13.868 | 0.0 | 89.27 Neigh | 0.41782 | 0.41782 | 0.41782 | 0.0 | 2.69 Comm | 0.45928 | 0.45928 | 0.45928 | 0.0 | 2.96 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.01 Other | | 0.7877 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46032 ave 46032 max 46032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46032 Ave neighs/atom = 396.828 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 : 1133484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133484 -334.35967 -334.35967 151.08761 -315.2146 4.4861259 763.99129 -334.35967 0 1133500 -334.3629 -334.3629 -145.35089 -299.00975 -31.287751 -105.75516 -334.3629 0 1133600 -334.36359 -334.36359 1.4354682 -0.18990347 9.9460793 -5.4497714 -334.36359 0 1133700 -334.36359 -334.36359 -0.54535654 -0.5046455 0.94494672 -2.0763708 -334.36359 0 1133800 -334.36359 -334.36359 0.24308903 1.0602729 -0.76944952 0.43844376 -334.36359 0 1133900 -334.36359 -334.36359 -0.039091814 -0.082638152 0.22787199 -0.26250928 -334.36359 0 1134000 -334.36359 -334.36359 -0.059678568 -0.065447235 -0.057733275 -0.055855193 -334.36359 0 1134063 -334.36359 -334.36359 0.0020935867 0.0010736712 0.00090001845 0.0043070704 -334.36359 0 Loop time of 16.9761 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 = -334.359671684 -334.363592028 -334.363592028 Force two-norm initial, final = 1.02039 6.67457e-06 Force max component initial, final = 0.912576 5.14372e-06 Final line search alpha, max atom move = 1 5.14372e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.249 | 15.249 | 15.249 | 0.0 | 89.82 Neigh | 0.68241 | 0.68241 | 0.68241 | 0.0 | 4.02 Comm | 0.23326 | 0.23326 | 0.23326 | 0.0 | 1.37 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.01 Other | | 0.8102 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45976 ave 45976 max 45976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45976 Ave neighs/atom = 396.345 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134063 -334.41394 -334.41394 -66.222478 11.208763 135.79231 -345.66851 -334.41394 0 1134100 -334.41465 -334.41465 -18.114323 -15.524519 -30.954786 -7.8636635 -334.41465 0 1134200 -334.41473 -334.41473 -15.341261 -10.489867 -22.912223 -12.621692 -334.41473 0 1134300 -334.41474 -334.41474 0.23095959 -1.1236111 -0.49844232 2.3149321 -334.41474 0 1134400 -334.41474 -334.41474 -0.591313 0.20713857 -0.2335312 -1.7475464 -334.41474 0 1134500 -334.41474 -334.41474 0.0070684751 0.13410734 0.030844239 -0.14374615 -334.41474 0 1134600 -334.41474 -334.41474 -0.0055024198 -0.0033780919 -0.00069309758 -0.01243607 -334.41474 0 1134700 -334.41474 -334.41474 5.3967129e-05 0.00033068229 -0.00057855904 0.00040977814 -334.41474 0 1134714 -334.41474 -334.41474 -8.2313429e-05 -0.00016566391 -0.00045646741 0.00037519103 -334.41474 0 Loop time of 19.94 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.413942274 -334.414742884 -334.414742884 Force two-norm initial, final = 0.458062 8.81752e-07 Force max component initial, final = 0.412998 5.45266e-07 Final line search alpha, max atom move = 1 5.45266e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.862 | 16.862 | 16.862 | 0.0 | 84.56 Neigh | 1.5917 | 1.5917 | 1.5917 | 0.0 | 7.98 Comm | 0.55511 | 0.55511 | 0.55511 | 0.0 | 2.78 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.021931 | 0.021931 | 0.021931 | 0.0 | 0.11 Other | | 0.9092 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45998 ave 45998 max 45998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45998 Ave neighs/atom = 396.534 Neighbor list builds = 186 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134714 -334.30865 -334.30865 140.25912 -319.16885 37.247932 702.69827 -334.30865 0 1134800 -334.31199 -334.31199 9.7761419 14.611364 24.617109 -9.9000474 -334.31199 0 1134900 -334.31202 -334.31202 0.074561099 0.53051804 -0.58517027 0.27833552 -334.31202 0 1135000 -334.31202 -334.31202 -0.045994929 -0.13731564 -0.075415692 0.074746544 -334.31202 0 1135094 -334.31202 -334.31202 0.076267215 0.026108851 0.048232586 0.15446021 -334.31202 0 Loop time of 11.4365 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 = -334.308652665 -334.312019591 -334.312019591 Force two-norm initial, final = 0.95408 0.000201714 Force max component initial, final = 0.839481 0.000184495 Final line search alpha, max atom move = 1 0.000184495 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8544 | 9.8544 | 9.8544 | 0.0 | 86.17 Neigh | 0.64252 | 0.64252 | 0.64252 | 0.0 | 5.62 Comm | 0.21018 | 0.21018 | 0.21018 | 0.0 | 1.84 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.01 Other | | 0.7285 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45968 ave 45968 max 45968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45968 Ave neighs/atom = 396.276 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 : 1135094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135094 -334.21247 -334.21247 120.99541 -323.88664 38.582801 648.29008 -334.21247 0 1135100 -334.21441 -334.21441 5.033091 -16.815532 43.870568 -11.955762 -334.21441 0 1135200 -334.21541 -334.21541 15.646728 -6.2629444 -25.791102 78.994231 -334.21541 0 1135300 -334.21544 -334.21544 -1.3588623 -3.0925438 0.7782545 -1.7622976 -334.21544 0 1135400 -334.21544 -334.21544 -0.29007719 -0.7085194 -0.2892881 0.12757593 -334.21544 0 1135500 -334.21544 -334.21544 -0.0035338467 -0.069883038 -0.013002303 0.072283801 -334.21544 0 1135600 -334.21544 -334.21544 0.0051691794 0.0023288451 0.0098752826 0.0033034105 -334.21544 0 1135700 -334.21544 -334.21544 0.0019643653 0.00064624875 0.006030122 -0.00078327491 -334.21544 0 1135800 -334.21544 -334.21544 -0.001016122 -0.0012565398 -0.0013266852 -0.00046514115 -334.21544 0 1135859 -334.21544 -334.21544 -0.00030317167 -0.00058192765 -0.00095850195 0.0006309146 -334.21544 0 Loop time of 22.2793 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 = -334.212466199 -334.215438767 -334.215438767 Force two-norm initial, final = 0.896321 1.54925e-06 Force max component initial, final = 0.774658 1.14548e-06 Final line search alpha, max atom move = 1 1.14548e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.944 | 19.944 | 19.944 | 0.0 | 89.52 Neigh | 0.71789 | 0.71789 | 0.71789 | 0.0 | 3.22 Comm | 0.43583 | 0.43583 | 0.43583 | 0.0 | 1.96 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0017681 | 0.0017681 | 0.0017681 | 0.0 | 0.01 Other | | 1.179 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45917 ave 45917 max 45917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45917 Ave neighs/atom = 395.836 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 : 1135859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135859 -334.12727 -334.12727 109.04113 -289.97286 33.639223 583.45702 -334.12727 0 1135900 -334.12948 -334.12948 3.5824449 13.858734 -4.3362897 1.2248905 -334.12948 0 1136000 -334.12961 -334.12961 1.2525208 2.1348621 2.2396161 -0.61691587 -334.12961 0 1136100 -334.12961 -334.12961 1.38281 1.3039385 1.1091033 1.7353881 -334.12961 0 1136200 -334.12961 -334.12961 -0.29849645 -0.098906225 -0.15154358 -0.64503955 -334.12961 0 1136300 -334.12961 -334.12961 -0.13176093 -0.16937129 -0.028456057 -0.19745544 -334.12961 0 1136400 -334.12961 -334.12961 -0.010244415 -0.020529218 -0.017581181 0.0073771523 -334.12961 0 1136500 -334.12961 -334.12961 -0.04267329 -0.0341682 -0.061495465 -0.032356205 -334.12961 0 1136555 -334.12961 -334.12961 0.0094704391 -0.01579434 0.024514404 0.019691253 -334.12961 0 Loop time of 20.1317 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 = -334.127270953 -334.12961483 -334.12961483 Force two-norm initial, final = 0.805215 4.38488e-05 Force max component initial, final = 0.697347 2.93027e-05 Final line search alpha, max atom move = 1 2.93027e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.195 | 18.195 | 18.195 | 0.0 | 90.38 Neigh | 0.61804 | 0.61804 | 0.61804 | 0.0 | 3.07 Comm | 0.53892 | 0.53892 | 0.53892 | 0.0 | 2.68 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0019116 | 0.0019116 | 0.0019116 | 0.0 | 0.01 Other | | 0.7775 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45897 ave 45897 max 45897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45897 Ave neighs/atom = 395.664 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 : 1136555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136555 -334.05627 -334.05627 90.899509 -246.7867 24.93721 494.54802 -334.05627 0 1136600 -334.05783 -334.05783 -2.17093 -10.570864 1.1707066 2.8873675 -334.05783 0 1136700 -334.0579 -334.0579 -0.96334636 0.8329918 -2.3542253 -1.3688055 -334.0579 0 1136800 -334.0579 -334.0579 -2.4856299 -2.7332303 -0.61472703 -4.1089323 -334.0579 0 1136900 -334.0579 -334.0579 -0.25467674 -0.58896131 0.025415599 -0.20048449 -334.0579 0 1136937 -334.0579 -334.0579 0.0062171311 0.0088136127 0.01452462 -0.0046868394 -334.0579 0 Loop time of 11.3059 on 1 procs for 382 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.056273829 -334.057898112 -334.057898112 Force two-norm initial, final = 0.682342 5.10891e-05 Force max component initial, final = 0.591201 1.73649e-05 Final line search alpha, max atom move = 1 1.73649e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.14 | 10.14 | 10.14 | 0.0 | 89.69 Neigh | 0.57219 | 0.57219 | 0.57219 | 0.0 | 5.06 Comm | 0.17578 | 0.17578 | 0.17578 | 0.0 | 1.55 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.01 Other | | 0.4164 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45856 ave 45856 max 45856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45856 Ave neighs/atom = 395.31 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 : 1136937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136937 -334.00191 -334.00191 63.928905 -202.60869 22.556682 371.83872 -334.00191 0 1137000 -334.00283 -334.00283 -2.6017884 -4.8052033 1.9327117 -4.9328734 -334.00283 0 1137100 -334.00285 -334.00285 0.098212971 -0.052888115 -0.62520065 0.97272768 -334.00285 0 1137200 -334.00285 -334.00285 -0.11354666 -0.16094251 -0.14656295 -0.033134514 -334.00285 0 1137300 -334.00285 -334.00285 0.002773282 0.066192718 -0.040922578 -0.016950294 -334.00285 0 1137344 -334.00285 -334.00285 0.00093075836 -0.0013582584 0.0039776514 0.00017288207 -334.00285 0 Loop time of 11.789 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.001911403 -334.00284676 -334.00284676 Force two-norm initial, final = 0.52301 5.51849e-06 Force max component initial, final = 0.444583 4.75608e-06 Final line search alpha, max atom move = 1 4.75608e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.706 | 10.706 | 10.706 | 0.0 | 90.82 Neigh | 0.3148 | 0.3148 | 0.3148 | 0.0 | 2.67 Comm | 0.2605 | 0.2605 | 0.2605 | 0.0 | 2.21 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.017259 | 0.017259 | 0.017259 | 0.0 | 0.15 Other | | 0.49 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45864 ave 45864 max 45864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45864 Ave neighs/atom = 395.379 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 : 1137344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137344 -333.96579 -333.96579 38.00179 -137.39147 5.6245952 245.77225 -333.96579 0 1137400 -333.96619 -333.96619 3.5948015 1.7027649 13.252322 -4.1706821 -333.96619 0 1137500 -333.9662 -333.9662 0.33612028 0.71781455 -0.50423065 0.79477694 -333.9662 0 1137600 -333.9662 -333.9662 0.38099103 0.66934061 0.35661101 0.11702147 -333.9662 0 1137700 -333.9662 -333.9662 -0.045303125 -0.04453639 0.018482859 -0.10985584 -333.9662 0 1137800 -333.9662 -333.9662 -0.0059466638 -0.012308713 -0.00220874 -0.0033225383 -333.9662 0 1137864 -333.9662 -333.9662 -0.0016190581 0.0089916481 -0.0098264531 -0.0040223692 -333.9662 0 Loop time of 14.8568 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.965790384 -333.966200817 -333.966200817 Force two-norm initial, final = 0.347335 1.81226e-05 Force max component initial, final = 0.293888 1.17506e-05 Final line search alpha, max atom move = 1 1.17506e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.664 | 13.664 | 13.664 | 0.0 | 91.97 Neigh | 0.20458 | 0.20458 | 0.20458 | 0.0 | 1.38 Comm | 0.21973 | 0.21973 | 0.21973 | 0.0 | 1.48 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.15 Other | | 0.7471 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45844 ave 45844 max 45844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45844 Ave neighs/atom = 395.207 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 : 1137864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137864 -333.94891 -333.94891 15.916317 -67.858609 5.2722917 110.33527 -333.94891 0 1137900 -333.949 -333.949 1.4998977 3.0698024 -4.6870583 6.1169489 -333.949 0 1138000 -333.94901 -333.94901 0.11328592 0.72545587 -0.49810791 0.11250981 -333.94901 0 1138100 -333.94901 -333.94901 0.41393909 0.48125009 1.243415 -0.48284779 -333.94901 0 1138200 -333.94901 -333.94901 0.99517468 0.25855182 0.27760911 2.4493631 -333.94901 0 1138300 -333.94901 -333.94901 -0.10315863 -0.044172344 -0.17116916 -0.094134383 -333.94901 0 1138400 -333.94901 -333.94901 -0.0078111247 -0.045547545 0.0022990736 0.019815097 -333.94901 0 1138493 -333.94901 -333.94901 0.00019159414 4.4976198e-05 5.924299e-05 0.00047056323 -333.94901 0 Loop time of 17.7732 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 = -333.948912261 -333.949007311 -333.949007311 Force two-norm initial, final = 0.160413 1.22225e-06 Force max component initial, final = 0.131945 5.62712e-07 Final line search alpha, max atom move = 1 5.62712e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.388 | 16.388 | 16.388 | 0.0 | 92.20 Neigh | 0.10686 | 0.10686 | 0.10686 | 0.0 | 0.60 Comm | 0.38562 | 0.38562 | 0.38562 | 0.0 | 2.17 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.021885 | 0.021885 | 0.021885 | 0.0 | 0.12 Other | | 0.8708 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45876 ave 45876 max 45876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45876 Ave neighs/atom = 395.483 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138493 -333.95169 -333.95169 -1.3496648 3.9463423 5.1589371 -13.154274 -333.95169 0 1138500 -333.95169 -333.95169 -17.898439 -29.661617 -8.0637047 -15.969995 -333.95169 0 1138600 -333.9517 -333.9517 0.39202254 1.4210583 0.44824678 -0.69323746 -333.9517 0 1138700 -333.9517 -333.9517 0.63363388 1.1440022 0.19281115 0.56408832 -333.9517 0 1138800 -333.9517 -333.9517 0.027210482 -0.18381824 0.35165426 -0.08620457 -333.9517 0 1138900 -333.9517 -333.9517 0.0095647266 0.0095529175 0.0021985366 0.016942726 -333.9517 0 1139000 -333.9517 -333.9517 3.2048732e-05 1.5715238e-05 4.3420254e-05 3.7010705e-05 -333.9517 0 1139100 -333.9517 -333.9517 3.2141529e-06 9.7919866e-06 5.0415051e-06 -5.1910332e-06 -333.9517 0 1139200 -333.9517 -333.9517 7.3579136e-08 3.2877903e-08 1.1659685e-07 7.126266e-08 -333.9517 0 Loop time of 19.799 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 = -333.95168518 -333.951697089 -333.951697089 Force two-norm initial, final = 0.0226956 1.68779e-10 Force max component initial, final = 0.0157311 1.39437e-10 Final line search alpha, max atom move = 1 1.39437e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.552 | 18.552 | 18.552 | 0.0 | 93.70 Neigh | 0.039612 | 0.039612 | 0.039612 | 0.0 | 0.20 Comm | 0.32497 | 0.32497 | 0.32497 | 0.0 | 1.64 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0018117 | 0.0018117 | 0.0018117 | 0.0 | 0.01 Other | | 0.8804 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45872 ave 45872 max 45872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45872 Ave neighs/atom = 395.448 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 : 1139200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139200 -333.97407 -333.97407 -32.097503 72.198164 -5.3300723 -163.1606 -333.97407 0 1139300 -333.97424 -333.97424 0.19941011 1.6996212 -2.8478091 1.7464182 -333.97424 0 1139400 -333.97424 -333.97424 -0.75227677 -0.47049473 0.62516455 -2.4115001 -333.97424 0 1139500 -333.97424 -333.97424 0.098348952 -0.14909334 0.27949571 0.16464449 -333.97424 0 1139600 -333.97424 -333.97424 -0.013069884 0.042976688 -0.10342327 0.021236926 -333.97424 0 1139700 -333.97424 -333.97424 -0.0028834163 -0.013210653 0.013829716 -0.0092693119 -333.97424 0 1139800 -333.97424 -333.97424 -0.00025020025 -4.3270954e-05 0.00013652163 -0.00084385143 -333.97424 0 1139900 -333.97424 -333.97424 -1.0512331e-06 3.3193057e-06 -1.8435457e-06 -4.6294592e-06 -333.97424 0 1139905 -333.97424 -333.97424 1.0449678e-09 5.303968e-09 3.4618875e-07 -3.4835782e-07 -333.97424 0 Loop time of 20.1345 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 = -333.974068136 -333.974238285 -333.974238285 Force two-norm initial, final = 0.220076 7.67518e-09 Force max component initial, final = 0.195122 1.74379e-09 Final line search alpha, max atom move = 1 1.74379e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.296 | 18.296 | 18.296 | 0.0 | 90.87 Neigh | 0.35469 | 0.35469 | 0.35469 | 0.0 | 1.76 Comm | 0.31286 | 0.31286 | 0.31286 | 0.0 | 1.55 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.0018146 | 0.0018146 | 0.0018146 | 0.0 | 0.01 Other | | 1.168 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45912 ave 45912 max 45912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45912 Ave neighs/atom = 395.793 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 : 1139905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139905 -334.01551 -334.01551 -44.661954 151.61644 -9.4690565 -276.13324 -334.01551 0 1140000 -334.01604 -334.01604 -0.98313568 -1.437682 -2.5329502 1.0212251 -334.01604 0 1140100 -334.01604 -334.01604 -0.15541129 0.012415208 -0.17167101 -0.30697807 -334.01604 0 1140200 -334.01604 -334.01604 0.14728332 0.71178071 0.33789784 -0.6078286 -334.01604 0 1140300 -334.01605 -334.01605 -0.0089600255 0.020197409 -0.067147642 0.020070156 -334.01605 0 1140400 -334.01605 -334.01605 0.0029460778 0.004666174 -0.01963438 0.023806439 -334.01605 0 1140500 -334.01605 -334.01605 0.0066519447 0.0062660317 0.0011302804 0.012559522 -334.01605 0 1140600 -334.01605 -334.01605 0.0020982085 0.0035692896 0.0016534458 0.0010718901 -334.01605 0 1140700 -334.01605 -334.01605 1.6622054e-07 1.1532249e-05 -1.141118e-05 3.7759246e-07 -334.01605 0 1140800 -334.01605 -334.01605 -1.0385785e-08 -1.8637693e-08 -3.4272143e-08 2.1752483e-08 -334.01605 0 1140817 -334.01605 -334.01605 1.0386102e-07 7.4046281e-08 1.2766119e-07 1.0987557e-07 -334.01605 0 Loop time of 26.0724 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.015510381 -334.016045035 -334.016045035 Force two-norm initial, final = 0.388801 2.20904e-10 Force max component initial, final = 0.330207 1.52654e-10 Final line search alpha, max atom move = 1 1.52654e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.039 | 24.039 | 24.039 | 0.0 | 92.20 Neigh | 0.42361 | 0.42361 | 0.42361 | 0.0 | 1.62 Comm | 0.30217 | 0.30217 | 0.30217 | 0.0 | 1.16 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.0024743 | 0.0024743 | 0.0024743 | 0.0 | 0.01 Other | | 1.304 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45961 ave 45961 max 45961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45961 Ave neighs/atom = 396.216 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140817 -334.07478 -334.07478 -84.344247 194.10812 -36.04439 -411.09647 -334.07478 0 1140900 -334.0759 -334.0759 8.1955646 7.1293176 17.688407 -0.23103128 -334.0759 0 1141000 -334.07592 -334.07592 0.65599642 1.70546 -3.3387964 3.6013256 -334.07592 0 1141100 -334.07592 -334.07592 0.036740111 -0.32355953 0.24083192 0.19294794 -334.07592 0 1141200 -334.07592 -334.07592 -0.074115333 -0.054757858 -0.039103633 -0.12848451 -334.07592 0 1141300 -334.07592 -334.07592 0.035791105 0.048867483 0.017921855 0.040583977 -334.07592 0 1141400 -334.07592 -334.07592 0.012261935 -0.034097251 0.022577988 0.048305067 -334.07592 0 1141500 -334.07592 -334.07592 -0.0014375543 -0.0035147898 -0.0020701294 0.0012722563 -334.07592 0 1141512 -334.07592 -334.07592 -0.0024933371 -0.0018517254 -0.0026641295 -0.0029641565 -334.07592 0 Loop time of 20.2744 on 1 procs for 695 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.074782926 -334.075922729 -334.075922729 Force two-norm initial, final = 0.562081 6.99413e-06 Force max component initial, final = 0.491557 3.54457e-06 Final line search alpha, max atom move = 1 3.54457e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.082 | 18.082 | 18.082 | 0.0 | 89.19 Neigh | 0.63583 | 0.63583 | 0.63583 | 0.0 | 3.14 Comm | 0.35655 | 0.35655 | 0.35655 | 0.0 | 1.76 Output | 0.02072 | 0.02072 | 0.02072 | 0.0 | 0.10 Modify | 0.038412 | 0.038412 | 0.038412 | 0.0 | 0.19 Other | | 1.141 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45974 ave 45974 max 45974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45974 Ave neighs/atom = 396.328 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 : 1141512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141512 -334.15017 -334.15017 -111.01749 238.73486 -47.602441 -524.1849 -334.15017 0 1141600 -334.15197 -334.15197 -0.42733764 -0.73102333 12.44077 -12.991759 -334.15197 0 1141700 -334.15198 -334.15198 -0.33903156 0.12560924 -0.44837163 -0.69433227 -334.15198 0 1141800 -334.15198 -334.15198 -0.18839703 -0.026688502 -0.10401909 -0.43448349 -334.15198 0 1141900 -334.15198 -334.15198 -0.021882217 -0.056303219 -0.03299652 0.02365309 -334.15198 0 1142000 -334.15198 -334.15198 -0.00031968599 -0.0048266535 0.0015796607 0.0022879348 -334.15198 0 1142100 -334.15198 -334.15198 0.00012427149 -0.00038318031 0.00029730266 0.00045869213 -334.15198 0 1142132 -334.15198 -334.15198 4.7164171e-05 2.8457518e-05 5.3444554e-05 5.9590441e-05 -334.15198 0 Loop time of 18.047 on 1 procs for 620 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 = -334.150171349 -334.151984379 -334.151984379 Force two-norm initial, final = 0.711933 1.04773e-07 Force max component initial, final = 0.626685 7.12499e-08 Final line search alpha, max atom move = 1 7.12499e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.679 | 15.679 | 15.679 | 0.0 | 86.88 Neigh | 0.5362 | 0.5362 | 0.5362 | 0.0 | 2.97 Comm | 0.34515 | 0.34515 | 0.34515 | 0.0 | 1.91 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0017538 | 0.0017538 | 0.0017538 | 0.0 | 0.01 Other | | 1.484 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46008 ave 46008 max 46008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46008 Ave neighs/atom = 396.621 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 : 1142132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142132 -334.23912 -334.23912 -122.28821 276.8409 -41.925294 -601.78024 -334.23912 0 1142200 -334.24154 -334.24154 -15.308595 -21.470627 -6.0993673 -18.355791 -334.24154 0 1142300 -334.24161 -334.24161 1.7132785 -0.62076194 5.2280531 0.53254431 -334.24161 0 1142400 -334.24161 -334.24161 0.18482515 0.79945042 1.0752538 -1.3202288 -334.24161 0 1142500 -334.24162 -334.24162 0.16278898 -0.097786567 0.48717038 0.09898313 -334.24162 0 1142600 -334.24162 -334.24162 0.21322344 0.13412531 0.039861576 0.46568342 -334.24162 0 1142700 -334.24162 -334.24162 0.24891098 0.52373628 0.15516329 0.067833364 -334.24162 0 1142800 -334.24162 -334.24162 -0.035253777 0.0074841446 -0.028486926 -0.084758551 -334.24162 0 1142900 -334.24162 -334.24162 -0.0012118035 0.010248407 0.0120281 -0.025911917 -334.24162 0 1143000 -334.24162 -334.24162 -0.0092030471 -0.022894044 -0.013976458 0.0092613608 -334.24162 0 1143100 -334.24162 -334.24162 0.026478754 0.039732171 0.02478064 0.014923452 -334.24162 0 1143200 -334.24162 -334.24162 -0.0016280077 -0.001462924 -0.0017538381 -0.001667261 -334.24162 0 1143300 -334.24162 -334.24162 0.0028206869 0.0087649921 -0.0043813052 0.0040783738 -334.24162 0 1143400 -334.24162 -334.24162 -0.00069987876 0.0011334254 -0.0025000627 -0.00073299903 -334.24162 0 1143418 -334.24162 -334.24162 0.00076273314 -0.0011623588 0.001166696 0.0022838622 -334.24162 0 Loop time of 37.1032 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 = -334.239124005 -334.241615431 -334.241615431 Force two-norm initial, final = 0.818199 3.84441e-06 Force max component initial, final = 0.719319 2.7303e-06 Final line search alpha, max atom move = 1 2.7303e-06 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.415 | 33.415 | 33.415 | 0.0 | 90.06 Neigh | 0.964 | 0.964 | 0.964 | 0.0 | 2.60 Comm | 0.56175 | 0.56175 | 0.56175 | 0.0 | 1.51 Output | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.00 Modify | 0.0035055 | 0.0035055 | 0.0035055 | 0.0 | 0.01 Other | | 2.158 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46016 ave 46016 max 46016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46016 Ave neighs/atom = 396.69 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 : 1143418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143418 -334.33782 -334.33782 -109.15797 316.76288 -33.505169 -610.73163 -334.33782 0 1143500 -334.34068 -334.34068 53.715637 52.93093 49.459061 58.756922 -334.34068 0 1143600 -334.34075 -334.34075 0.28880296 -1.3327785 1.1818638 1.0173236 -334.34075 0 1143700 -334.34076 -334.34076 -1.8003516 -2.5465665 -2.4692606 -0.38522774 -334.34076 0 1143800 -334.34076 -334.34076 0.017720896 0.080114322 -0.071485308 0.044533675 -334.34076 0 1143900 -334.34076 -334.34076 -0.050730792 -0.054690261 -0.068630626 -0.028871487 -334.34076 0 1144000 -334.34076 -334.34076 0.00053366082 5.733689e-05 0.0019668528 -0.00042320724 -334.34076 0 1144084 -334.34076 -334.34076 -0.00027003691 -0.00030977807 -0.00017845651 -0.00032187614 -334.34076 0 Loop time of 19.6035 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 = -334.337824113 -334.340756006 -334.340756006 Force two-norm initial, final = 0.851455 8.24275e-07 Force max component initial, final = 0.729854 3.84722e-07 Final line search alpha, max atom move = 1 3.84722e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.828 | 17.828 | 17.828 | 0.0 | 90.94 Neigh | 0.77717 | 0.77717 | 0.77717 | 0.0 | 3.96 Comm | 0.33891 | 0.33891 | 0.33891 | 0.0 | 1.73 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0017488 | 0.0017488 | 0.0017488 | 0.0 | 0.01 Other | | 0.657 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46056 ave 46056 max 46056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46056 Ave neighs/atom = 397.034 Neighbor list builds = 87 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144084 -334.44123 -334.44123 -118.93912 318.20567 -28.448859 -646.57417 -334.44123 0 1144100 -334.44386 -334.44386 -176.47832 -182.22161 -186.44345 -160.76989 -334.44386 0 1144200 -334.44443 -334.44443 9.9561302 29.349254 -17.782601 18.301738 -334.44443 0 1144300 -334.44446 -334.44446 0.22212043 0.35757564 -0.17468698 0.48347264 -334.44446 0 1144400 -334.44446 -334.44446 0.39629064 0.28305662 0.34224419 0.56357111 -334.44446 0 1144500 -334.44446 -334.44446 -0.004334746 -0.010264093 -0.0085033586 0.0057632134 -334.44446 0 1144600 -334.44446 -334.44446 -7.313655e-05 0.001531602 -0.0007818443 -0.00096916733 -334.44446 0 1144613 -334.44446 -334.44446 0.00028698105 -0.0019870562 0.0015778471 0.0012701522 -334.44446 0 Loop time of 15.8197 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 = -334.441234303 -334.444460189 -334.444460189 Force two-norm initial, final = 0.891227 3.412e-06 Force max component initial, final = 0.772525 2.37294e-06 Final line search alpha, max atom move = 1 2.37294e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.665 | 13.665 | 13.665 | 0.0 | 86.38 Neigh | 0.93841 | 0.93841 | 0.93841 | 0.0 | 5.93 Comm | 0.36564 | 0.36564 | 0.36564 | 0.0 | 2.31 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.037899 | 0.037899 | 0.037899 | 0.0 | 0.24 Other | | 0.8123 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46077 ave 46077 max 46077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46077 Ave neighs/atom = 397.216 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 : 1144613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144613 -334.54345 -334.54345 -117.96568 304.18658 -21.686917 -636.39672 -334.54345 0 1144700 -334.54659 -334.54659 2.7534269 -3.3209149 1.8785468 9.7026489 -334.54659 0 1144800 -334.54662 -334.54662 1.2324311 4.4246975 1.3644609 -2.0918651 -334.54662 0 1144900 -334.54662 -334.54662 1.5048761 1.343568 2.2138058 0.95725451 -334.54662 0 1145000 -334.54662 -334.54662 -0.13201267 -0.31129591 0.29378019 -0.37852229 -334.54662 0 1145100 -334.54662 -334.54662 0.033905716 0.016748148 0.028083778 0.056885222 -334.54662 0 1145200 -334.54662 -334.54662 0.01021684 -0.0077870258 0.043737039 -0.0052994936 -334.54662 0 1145300 -334.54662 -334.54662 4.7838985e-05 0.00023204733 -0.00019652779 0.00010799742 -334.54662 0 1145316 -334.54662 -334.54662 0.00034933565 9.9313676e-05 0.0005683861 0.00038030717 -334.54662 0 Loop time of 20.4054 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 = -334.543453568 -334.546616587 -334.546616587 Force two-norm initial, final = 0.871964 1.05882e-06 Force max component initial, final = 0.760202 6.7889e-07 Final line search alpha, max atom move = 1 6.7889e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.542 | 18.542 | 18.542 | 0.0 | 90.87 Neigh | 0.69477 | 0.69477 | 0.69477 | 0.0 | 3.40 Comm | 0.25361 | 0.25361 | 0.25361 | 0.0 | 1.24 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0017128 | 0.0017128 | 0.0017128 | 0.0 | 0.01 Other | | 0.9127 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46085 ave 46085 max 46085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46085 Ave neighs/atom = 397.284 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 : 1145316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145316 -334.6374 -334.6374 -113.61102 255.28664 -8.711756 -587.40794 -334.6374 0 1145400 -334.64003 -334.64003 0.60109856 -12.339829 -32.623616 46.76674 -334.64003 0 1145500 -334.64007 -334.64007 -2.6924537 -2.9181245 -2.295113 -2.8641237 -334.64007 0 1145600 -334.64008 -334.64008 -2.1576788 -0.52832311 -3.3685833 -2.57613 -334.64008 0 1145700 -334.64008 -334.64008 -0.48205764 0.53805296 -1.8492774 -0.13494844 -334.64008 0 1145800 -334.64008 -334.64008 -0.023274301 -0.0057948349 0.03552598 -0.099554048 -334.64008 0 1145900 -334.64008 -334.64008 -0.0056655066 -0.014349234 -0.013298277 0.01065099 -334.64008 0 1146000 -334.64008 -334.64008 -0.020998553 -0.01376705 -0.017834416 -0.031394195 -334.64008 0 1146100 -334.64008 -334.64008 -0.0013738699 -0.0014447821 -0.0017190576 -0.00095776987 -334.64008 0 1146200 -334.64008 -334.64008 2.3165459e-08 -2.4070522e-07 3.0023476e-07 9.96684e-09 -334.64008 0 1146300 -334.64008 -334.64008 1.3667738e-08 -1.762239e-08 3.5276424e-08 2.3349179e-08 -334.64008 0 1146343 -334.64008 -334.64008 -2.752623e-09 -1.1542212e-08 1.4501395e-09 1.8342037e-09 -334.64008 0 Loop time of 29.47 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 = -334.637396645 -334.640080281 -334.640080281 Force two-norm initial, final = 0.791857 1.81579e-11 Force max component initial, final = 0.701539 1.37785e-11 Final line search alpha, max atom move = 1 1.37785e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.989 | 26.989 | 26.989 | 0.0 | 91.58 Neigh | 0.78131 | 0.78131 | 0.78131 | 0.0 | 2.65 Comm | 0.43806 | 0.43806 | 0.43806 | 0.0 | 1.49 Output | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.00 Modify | 0.0021954 | 0.0021954 | 0.0021954 | 0.0 | 0.01 Other | | 1.259 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46119 ave 46119 max 46119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46119 Ave neighs/atom = 397.578 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 : 1146343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146343 -334.71578 -334.71578 -83.989035 200.34333 11.588815 -463.89925 -334.71578 0 1146400 -334.71746 -334.71746 29.47487 2.6896398 29.298602 56.436369 -334.71746 0 1146500 -334.71755 -334.71755 -1.8079745 -8.0928823 6.6232153 -3.9542566 -334.71755 0 1146600 -334.71756 -334.71756 -0.0062448659 0.77619744 -1.6938013 0.8988693 -334.71756 0 1146700 -334.71756 -334.71756 -0.57691397 1.2498608 -1.892618 -1.0879846 -334.71756 0 1146800 -334.71756 -334.71756 -0.14593374 0.18904563 -0.20633273 -0.4205141 -334.71756 0 1146900 -334.71756 -334.71756 -0.040375303 0.016270289 -0.037811607 -0.09958459 -334.71756 0 1147000 -334.71756 -334.71756 0.0087143828 0.0059758895 0.0029294844 0.017237775 -334.71756 0 1147043 -334.71756 -334.71756 -0.0013940913 -0.001777244 -0.0033661392 0.00096110939 -334.71756 0 Loop time of 20.7209 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 = -334.715775554 -334.717559915 -334.717559915 Force two-norm initial, final = 0.62681 5.18171e-06 Force max component initial, final = 0.553927 4.01908e-06 Final line search alpha, max atom move = 1 4.01908e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.261 | 18.261 | 18.261 | 0.0 | 88.13 Neigh | 1.1591 | 1.1591 | 1.1591 | 0.0 | 5.59 Comm | 0.40026 | 0.40026 | 0.40026 | 0.0 | 1.93 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0015378 | 0.0015378 | 0.0015378 | 0.0 | 0.01 Other | | 0.8989 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46131 ave 46131 max 46131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46131 Ave neighs/atom = 397.681 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 : 1147043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147043 -334.77141 -334.77141 -65.24257 111.44662 32.50957 -339.6839 -334.77141 0 1147100 -334.77228 -334.77228 -5.7767569 -28.691962 7.6762221 3.6854689 -334.77228 0 1147200 -334.77233 -334.77233 9.0692248 6.0688021 1.394498 19.744374 -334.77233 0 1147300 -334.77234 -334.77234 1.6428307 2.2508467 1.2326871 1.4449582 -334.77234 0 1147400 -334.77234 -334.77234 0.10797113 0.33986592 0.27975628 -0.29570881 -334.77234 0 1147500 -334.77234 -334.77234 -0.043228771 0.0054155063 -0.045912226 -0.089189593 -334.77234 0 1147600 -334.77234 -334.77234 -0.0072225731 -0.014680099 0.018276033 -0.025263654 -334.77234 0 1147700 -334.77234 -334.77234 -0.051398534 -0.041611819 -0.054659443 -0.057924339 -334.77234 0 1147800 -334.77234 -334.77234 0.0077421916 0.0063430956 -0.010041904 0.026925383 -334.77234 0 1147900 -334.77234 -334.77234 -0.019876183 -0.04796287 -0.016125249 0.004459571 -334.77234 0 1148000 -334.77234 -334.77234 0.0086630185 0.013295484 0.010283538 0.0024100336 -334.77234 0 1148100 -334.77234 -334.77234 0.040483401 0.041686635 0.041053049 0.038710519 -334.77234 0 1148200 -334.77234 -334.77234 -5.2193115e-07 -3.5372666e-06 2.1136816e-06 -1.4220845e-07 -334.77234 0 1148300 -334.77234 -334.77234 3.2772119e-08 3.131035e-08 -9.0600973e-09 7.6066105e-08 -334.77234 0 1148400 -334.77234 -334.77234 1.1384523e-09 1.2347906e-08 2.3206582e-09 -1.1253208e-08 -334.77234 0 1148415 -334.77234 -334.77234 4.7979374e-09 3.500166e-09 4.7174389e-09 6.1762071e-09 -334.77234 0 Loop time of 39.5807 on 1 procs for 1372 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.771414084 -334.77233905 -334.77233905 Force two-norm initial, final = 0.44534 1.17373e-11 Force max component initial, final = 0.405552 7.37474e-12 Final line search alpha, max atom move = 1 7.37474e-12 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.05 | 36.05 | 36.05 | 0.0 | 91.08 Neigh | 0.97501 | 0.97501 | 0.97501 | 0.0 | 2.46 Comm | 0.69753 | 0.69753 | 0.69753 | 0.0 | 1.76 Output | 0.021025 | 0.021025 | 0.021025 | 0.0 | 0.05 Modify | 0.0034215 | 0.0034215 | 0.0034215 | 0.0 | 0.01 Other | | 1.834 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 Neighbor list builds = 106 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148415 -334.79932 -334.79932 -28.538956 13.738701 62.629569 -161.98514 -334.79932 0 1148500 -334.79955 -334.79955 -0.48684556 0.6234416 -8.2509489 6.1669706 -334.79955 0 1148600 -334.79956 -334.79956 -0.26869961 1.207035 -0.31851153 -1.6946223 -334.79956 0 1148700 -334.79956 -334.79956 -0.038515733 0.077562584 -0.87154086 0.67843108 -334.79956 0 1148800 -334.79956 -334.79956 0.094281582 -0.016885257 0.043800968 0.25592903 -334.79956 0 1148900 -334.79956 -334.79956 0.0016419853 0.0077434648 -0.023648252 0.020830743 -334.79956 0 1149000 -334.79956 -334.79956 2.3622682e-06 0.0019718535 -0.010583127 0.0086183601 -334.79956 0 1149100 -334.79956 -334.79956 -2.370914e-05 -3.3376411e-05 -8.2448991e-05 4.4697983e-05 -334.79956 0 1149200 -334.79956 -334.79956 1.7611458e-08 2.1951713e-08 5.0040171e-09 2.5878644e-08 -334.79956 0 1149272 -334.79956 -334.79956 -3.4876623e-09 -1.0376922e-08 -1.2241066e-08 1.2155001e-08 -334.79956 0 Loop time of 24.4987 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 = -334.799323807 -334.799558277 -334.799558277 Force two-norm initial, final = 0.217022 4.75612e-11 Force max component initial, final = 0.193377 1.46121e-11 Final line search alpha, max atom move = 1 1.46121e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.657 | 22.657 | 22.657 | 0.0 | 92.48 Neigh | 0.26144 | 0.26144 | 0.26144 | 0.0 | 1.07 Comm | 0.51554 | 0.51554 | 0.51554 | 0.0 | 2.10 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0021539 | 0.0021539 | 0.0021539 | 0.0 | 0.01 Other | | 1.062 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 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 : 1149272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149272 -334.7975 -334.7975 5.1857836 -83.152885 84.394743 14.315493 -334.7975 0 1149300 -334.79753 -334.79753 -2.1086023 -4.4941341 -0.24120213 -1.5904708 -334.79753 0 1149400 -334.79753 -334.79753 0.85591093 -0.15259115 1.2101923 1.5101317 -334.79753 0 1149500 -334.79753 -334.79753 0.57737844 0.66418395 1.167859 -0.099907599 -334.79753 0 1149600 -334.79753 -334.79753 0.25572224 0.37720903 0.38875086 0.0012068311 -334.79753 0 1149700 -334.79753 -334.79753 -0.019399011 -0.013583235 -0.037546017 -0.0070677802 -334.79753 0 1149800 -334.79753 -334.79753 -0.0012194668 -0.0042639098 -0.0036263452 0.0042318547 -334.79753 0 1149900 -334.79753 -334.79753 -6.2612899e-05 -1.4234734e-05 -3.0555569e-05 -0.0001430484 -334.79753 0 1150000 -334.79753 -334.79753 -5.1039765e-07 -5.695398e-07 -4.2339784e-07 -5.382553e-07 -334.79753 0 1150100 -334.79753 -334.79753 -3.7456604e-10 -5.4300863e-09 2.1270063e-09 2.1793818e-09 -334.79753 0 1150132 -334.79753 -334.79753 -2.0860277e-08 -3.4643306e-09 -1.2643733e-08 -4.6472766e-08 -334.79753 0 Loop time of 24.3498 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 = -334.797503776 -334.79753297 -334.79753297 Force two-norm initial, final = 0.143702 6.08222e-11 Force max component initial, final = 0.100746 5.54766e-11 Final line search alpha, max atom move = 1 5.54766e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.624 | 22.624 | 22.624 | 0.0 | 92.91 Neigh | 0.089366 | 0.089366 | 0.089366 | 0.0 | 0.37 Comm | 0.39126 | 0.39126 | 0.39126 | 0.0 | 1.61 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.0023715 | 0.0023715 | 0.0023715 | 0.0 | 0.01 Other | | 1.242 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46094 ave 46094 max 46094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46094 Ave neighs/atom = 397.362 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 : 1150132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150132 -334.7674 -334.7674 36.147857 -191.171 108.91016 190.70441 -334.7674 0 1150200 -334.76773 -334.76773 -0.12092643 -0.43954658 -1.6161848 1.6929521 -334.76773 0 1150300 -334.76774 -334.76774 -0.50096194 -0.58739391 -0.44216603 -0.4733259 -334.76774 0 1150400 -334.76774 -334.76774 -0.3682874 -0.64126745 -0.10780394 -0.35579083 -334.76774 0 1150500 -334.76774 -334.76774 -0.23890722 -0.19548656 -0.30672868 -0.21450642 -334.76774 0 1150600 -334.76774 -334.76774 0.01215556 0.053665623 0.04942501 -0.066623954 -334.76774 0 1150700 -334.76774 -334.76774 -0.00067401296 0.0076991846 -0.0022087693 -0.0075124542 -334.76774 0 1150800 -334.76774 -334.76774 0.0003999784 0.011466035 0.0054474902 -0.01571359 -334.76774 0 1150898 -334.76774 -334.76774 -1.4130952e-05 -5.5953609e-05 -0.00018258542 0.00019614617 -334.76774 0 Loop time of 22.0189 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.767396721 -334.767740352 -334.767740352 Force two-norm initial, final = 0.354621 4.4717e-07 Force max component initial, final = 0.228211 2.34133e-07 Final line search alpha, max atom move = 1 2.34133e-07 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.892 | 19.892 | 19.892 | 0.0 | 90.34 Neigh | 0.33258 | 0.33258 | 0.33258 | 0.0 | 1.51 Comm | 0.39579 | 0.39579 | 0.39579 | 0.0 | 1.80 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0023193 | 0.0023193 | 0.0023193 | 0.0 | 0.01 Other | | 1.396 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46093 ave 46093 max 46093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46093 Ave neighs/atom = 397.353 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150898 -334.71374 -334.71374 72.541435 -264.04693 135.11698 346.55425 -334.71374 0 1150900 -334.71386 -334.71386 49.194258 89.897334 47.513093 10.172348 -334.71386 0 1151000 -334.7147 -334.7147 3.0638155 1.4986546 6.7416305 0.9511614 -334.7147 0 1151100 -334.7147 -334.7147 0.61192312 0.27745833 1.0001874 0.55812367 -334.7147 0 1151200 -334.7147 -334.7147 -0.12221731 -0.27037178 0.88962106 -0.98590123 -334.7147 0 1151300 -334.7147 -334.7147 -0.0017093271 0.0059676995 -0.0074670084 -0.0036286723 -334.7147 0 1151400 -334.7147 -334.7147 -0.0016366384 -0.0015881894 -0.0030981359 -0.00022358989 -334.7147 0 1151422 -334.7147 -334.7147 -6.1940803e-05 -8.9747871e-05 -0.00011846618 2.2391642e-05 -334.7147 0 Loop time of 15.2561 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.713736136 -334.714701746 -334.714701746 Force two-norm initial, final = 0.558219 2.912e-07 Force max component initial, final = 0.413726 1.4142e-07 Final line search alpha, max atom move = 1 1.4142e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.775 | 13.775 | 13.775 | 0.0 | 90.29 Neigh | 0.42504 | 0.42504 | 0.42504 | 0.0 | 2.79 Comm | 0.37682 | 0.37682 | 0.37682 | 0.0 | 2.47 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.021885 | 0.021885 | 0.021885 | 0.0 | 0.14 Other | | 0.6566 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46089 ave 46089 max 46089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46089 Ave neighs/atom = 397.319 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 : 1151422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151422 -334.64326 -334.64326 101.42069 -315.35631 141.49948 478.1189 -334.64326 0 1151500 -334.64487 -334.64487 -14.053702 -6.8839166 -32.836088 -2.4411014 -334.64487 0 1151600 -334.64492 -334.64492 -0.31377438 -0.84681021 -2.9064508 2.8119379 -334.64492 0 1151700 -334.64492 -334.64492 -0.37011978 0.13625907 -0.51676062 -0.72985778 -334.64492 0 1151800 -334.64492 -334.64492 -0.020538096 0.15916525 -0.1416604 -0.079119133 -334.64492 0 1151900 -334.64492 -334.64492 -0.0093962885 0.0064360619 -0.015902099 -0.018722829 -334.64492 0 1152000 -334.64492 -334.64492 -0.005530287 -0.019595758 -0.0059800556 0.0089849531 -334.64492 0 1152100 -334.64492 -334.64492 -0.0084597203 0.00048127193 -0.011811657 -0.014048775 -334.64492 0 1152110 -334.64492 -334.64492 -0.0015156915 -0.015210983 0.0030288795 0.0076350294 -334.64492 0 Loop time of 19.9205 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 = -334.64325858 -334.644915707 -334.644915707 Force two-norm initial, final = 0.722714 2.20366e-05 Force max component initial, final = 0.57085 1.81695e-05 Final line search alpha, max atom move = 1 1.81695e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.783 | 17.783 | 17.783 | 0.0 | 89.27 Neigh | 0.56977 | 0.56977 | 0.56977 | 0.0 | 2.86 Comm | 0.3336 | 0.3336 | 0.3336 | 0.0 | 1.67 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 0.01 Other | | 1.232 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46044 ave 46044 max 46044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46044 Ave neighs/atom = 396.931 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 : 1152110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152110 -334.56353 -334.56353 104.21352 -345.89126 135.15325 523.37856 -334.56353 0 1152200 -334.56557 -334.56557 -1.5395911 0.68154039 -1.8724116 -3.427902 -334.56557 0 1152300 -334.56557 -334.56557 -0.32240518 -0.12044314 1.4347104 -2.2814828 -334.56557 0 1152400 -334.56557 -334.56557 -0.53014982 -0.60621533 -0.66418623 -0.32004789 -334.56557 0 1152500 -334.56557 -334.56557 0.00016850604 0.00065115364 -0.00025666068 0.00011102517 -334.56557 0 1152521 -334.56557 -334.56557 -0.0025027298 0.023555 -0.0065491524 -0.024514037 -334.56557 0 Loop time of 12.0297 on 1 procs for 411 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.563529633 -334.565573134 -334.565573134 Force two-norm initial, final = 0.787921 4.17053e-05 Force max component initial, final = 0.624979 2.92682e-05 Final line search alpha, max atom move = 1 2.92682e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.943 | 10.943 | 10.943 | 0.0 | 90.96 Neigh | 0.34113 | 0.34113 | 0.34113 | 0.0 | 2.84 Comm | 0.22096 | 0.22096 | 0.22096 | 0.0 | 1.84 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.01 Other | | 0.5237 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46034 ave 46034 max 46034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46034 Ave neighs/atom = 396.845 Neighbor list builds = 49 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152521 -334.48151 -334.48151 110.228 -342.54713 128.02785 545.20326 -334.48151 0 1152600 -334.48364 -334.48364 -4.4873089 0.94532776 0.88863425 -15.295889 -334.48364 0 1152700 -334.48366 -334.48366 -0.28932443 1.0017356 -0.9121035 -0.95760541 -334.48366 0 1152800 -334.48366 -334.48366 0.94307899 1.1575042 0.18141542 1.4903174 -334.48366 0 1152900 -334.48366 -334.48366 0.20335282 1.0299787 -0.55209032 0.13217004 -334.48366 0 1153000 -334.48366 -334.48366 0.021876757 0.079791746 -0.029832978 0.015671504 -334.48366 0 1153100 -334.48366 -334.48366 0.0018149872 0.06340501 -0.067057675 0.0090976265 -334.48366 0 1153200 -334.48366 -334.48366 -0.0019203739 0.00099439893 -0.0044683494 -0.0022871713 -334.48366 0 1153300 -334.48366 -334.48366 -1.9956675e-07 -1.0803889e-06 2.3721209e-07 2.444766e-07 -334.48366 0 1153392 -334.48366 -334.48366 -4.0151795e-09 6.224704e-09 -2.8799819e-08 1.0529577e-08 -334.48366 0 Loop time of 24.8852 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 = -334.481506506 -334.483658558 -334.483658558 Force two-norm initial, final = 0.806607 6.70647e-11 Force max component initial, final = 0.65114 3.43963e-11 Final line search alpha, max atom move = 1 3.43963e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.418 | 22.418 | 22.418 | 0.0 | 90.08 Neigh | 0.73567 | 0.73567 | 0.73567 | 0.0 | 2.96 Comm | 0.48953 | 0.48953 | 0.48953 | 0.0 | 1.97 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0020018 | 0.0020018 | 0.0020018 | 0.0 | 0.01 Other | | 1.24 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45991 ave 45991 max 45991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45991 Ave neighs/atom = 396.474 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 : 1153392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153392 -334.40348 -334.40348 100.98541 -333.42491 112.27723 524.1039 -334.40348 0 1153400 -334.40495 -334.40495 44.748847 -114.68964 80.233754 168.70243 -334.40495 0 1153500 -334.40542 -334.40542 -1.2591411 -5.8646813 7.8798229 -5.7925649 -334.40542 0 1153600 -334.40542 -334.40542 0.8291114 0.30375388 1.2449391 0.93864121 -334.40542 0 1153700 -334.40542 -334.40542 -0.23258535 -0.028669022 -0.91249841 0.24341138 -334.40542 0 1153800 -334.40542 -334.40542 0.088499429 0.099673433 0.082808061 0.083016794 -334.40542 0 1153900 -334.40542 -334.40542 0.0048163576 0.023854257 -0.008833074 -0.00057211036 -334.40542 0 1154000 -334.40542 -334.40542 0.0045410618 0.0054862691 -0.0028420598 0.010978976 -334.40542 0 1154100 -334.40542 -334.40542 -0.0018961752 -0.0016017111 0.0025385053 -0.0066253197 -334.40542 0 1154200 -334.40542 -334.40542 4.7358418e-08 5.0442242e-07 -7.063065e-07 3.4395934e-07 -334.40542 0 1154215 -334.40542 -334.40542 -2.7845952e-07 -1.8081431e-07 -1.6672749e-07 -4.8783674e-07 -334.40542 0 Loop time of 23.705 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 = -334.403478131 -334.405423055 -334.405423055 Force two-norm initial, final = 0.775377 6.60929e-10 Force max component initial, final = 0.626045 5.82641e-10 Final line search alpha, max atom move = 1 5.82641e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.428 | 21.428 | 21.428 | 0.0 | 90.39 Neigh | 0.51345 | 0.51345 | 0.51345 | 0.0 | 2.17 Comm | 0.50394 | 0.50394 | 0.50394 | 0.0 | 2.13 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.063018 | 0.063018 | 0.063018 | 0.0 | 0.27 Other | | 1.196 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45968 ave 45968 max 45968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45968 Ave neighs/atom = 396.276 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 : 1154215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154215 -334.33434 -334.33434 93.624024 -286.04146 98.944163 467.96937 -334.33434 0 1154300 -334.33585 -334.33585 3.0099283 13.561497 0.3843792 -4.9160916 -334.33585 0 1154400 -334.33587 -334.33587 0.3781366 0.23608681 0.37816671 0.52015628 -334.33587 0 1154500 -334.33587 -334.33587 -0.64414462 -0.7539527 -0.33670199 -0.84177918 -334.33587 0 1154600 -334.33587 -334.33587 0.059600422 -0.06968393 0.19801404 0.050471155 -334.33587 0 1154695 -334.33587 -334.33587 -6.1281232e-05 -0.00022963001 -0.00011765437 0.00016344068 -334.33587 0 Loop time of 14.0145 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 = -334.334342614 -334.335868434 -334.335868434 Force two-norm initial, final = 0.684968 7.46923e-07 Force max component initial, final = 0.559079 2.7444e-07 Final line search alpha, max atom move = 1 2.7444e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.521 | 12.521 | 12.521 | 0.0 | 89.34 Neigh | 0.39118 | 0.39118 | 0.39118 | 0.0 | 2.79 Comm | 0.39383 | 0.39383 | 0.39383 | 0.0 | 2.81 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.041944 | 0.041944 | 0.041944 | 0.0 | 0.30 Other | | 0.6668 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45940 ave 45940 max 45940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45940 Ave neighs/atom = 396.034 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154695 -334.27767 -334.27767 76.321024 -245.74917 81.861918 392.85032 -334.27767 0 1154700 -334.27835 -334.27835 -20.035416 4.6191197 -27.179949 -37.545419 -334.27835 0 1154800 -334.27871 -334.27871 0.0041593696 4.8575845 3.8233815 -8.6684878 -334.27871 0 1154900 -334.27871 -334.27871 -0.46177325 -0.47677656 0.37876613 -1.2873093 -334.27871 0 1155000 -334.27871 -334.27871 -0.012845507 -0.015314619 0.0089679649 -0.032189867 -334.27871 0 1155100 -334.27871 -334.27871 -1.3124824e-05 -0.00010247223 2.9096372e-05 3.4001388e-05 -334.27871 0 1155200 -334.27871 -334.27871 -2.2461506e-08 -3.4362231e-07 4.7872679e-07 -2.02489e-07 -334.27871 0 1155300 -334.27871 -334.27871 -3.4454054e-09 -2.9052814e-08 -1.2357948e-08 3.1074547e-08 -334.27871 0 1155400 -334.27871 -334.27871 3.3958159e-10 1.8527846e-10 1.1947132e-10 7.13995e-10 -334.27871 0 1155406 -334.27871 -334.27871 2.6079089e-09 3.1078095e-09 -2.4920023e-10 4.9651173e-09 -334.27871 0 Loop time of 20.4498 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.277667289 -334.27871138 -334.27871138 Force two-norm initial, final = 0.57742 7.23051e-12 Force max component initial, final = 0.469404 5.93208e-12 Final line search alpha, max atom move = 1 5.93208e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.68 | 18.68 | 18.68 | 0.0 | 91.34 Neigh | 0.36732 | 0.36732 | 0.36732 | 0.0 | 1.80 Comm | 0.34739 | 0.34739 | 0.34739 | 0.0 | 1.70 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.001776 | 0.001776 | 0.001776 | 0.0 | 0.01 Other | | 1.053 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45880 ave 45880 max 45880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45880 Ave neighs/atom = 395.517 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 : 1155406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155406 -334.23626 -334.23626 48.037184 -178.94773 50.977427 272.08185 -334.23626 0 1155500 -334.23679 -334.23679 -6.9145057 -16.539059 0.47864755 -4.6831059 -334.23679 0 1155600 -334.23679 -334.23679 0.87547049 2.2741615 -0.014264197 0.36651414 -334.23679 0 1155700 -334.2368 -334.2368 0.13381502 0.099505403 -0.046958806 0.34889847 -334.2368 0 1155800 -334.2368 -334.2368 0.080961842 -0.24973237 0.25278266 0.23983523 -334.2368 0 1155900 -334.2368 -334.2368 -0.0019749732 -0.0016760649 -0.0039192348 -0.00032962002 -334.2368 0 1155914 -334.2368 -334.2368 -0.0020638288 -0.0023091429 -0.028491512 0.024609169 -334.2368 0 Loop time of 14.667 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 = -334.236261123 -334.236796122 -334.236796122 Force two-norm initial, final = 0.405389 4.52451e-05 Force max component initial, final = 0.325143 3.40486e-05 Final line search alpha, max atom move = 1 3.40486e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.547 | 13.547 | 13.547 | 0.0 | 92.36 Neigh | 0.30517 | 0.30517 | 0.30517 | 0.0 | 2.08 Comm | 0.26032 | 0.26032 | 0.26032 | 0.0 | 1.77 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.01 Other | | 0.5534 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45756 ave 45756 max 45756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45756 Ave neighs/atom = 394.448 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 : 1155914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155914 -334.21185 -334.21185 32.578198 -113.33115 32.281857 178.78389 -334.21185 0 1156000 -334.21205 -334.21205 -0.25326856 -0.31540133 -2.7277358 2.2833314 -334.21205 0 1156100 -334.21206 -334.21206 0.351334 -0.15676075 0.69419916 0.5165636 -334.21206 0 1156200 -334.21206 -334.21206 0.50723175 -0.26636917 0.88552907 0.90253536 -334.21206 0 1156300 -334.21206 -334.21206 0.095054864 0.42920368 -0.26101847 0.11697938 -334.21206 0 1156400 -334.21206 -334.21206 0.036397561 0.10511612 -0.05997354 0.064050103 -334.21206 0 1156500 -334.21206 -334.21206 0.039937096 0.04902417 0.051516483 0.019270637 -334.21206 0 1156600 -334.21206 -334.21206 0.036389605 0.0085056724 0.063810676 0.036852468 -334.21206 0 1156700 -334.21206 -334.21206 0.0016043308 0.0051140812 0.0019944372 -0.0022955261 -334.21206 0 1156800 -334.21206 -334.21206 2.307528e-05 -2.623505e-05 7.4799421e-05 2.0661471e-05 -334.21206 0 1156900 -334.21206 -334.21206 3.5081558e-06 -5.7828898e-06 3.2717526e-06 1.3035605e-05 -334.21206 0 1156930 -334.21206 -334.21206 3.5532907e-06 9.2613079e-06 -9.3196075e-07 2.330525e-06 -334.21206 0 Loop time of 28.784 on 1 procs for 1016 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.211853189 -334.212057246 -334.212057246 Force two-norm initial, final = 0.26225 1.15186e-08 Force max component initial, final = 0.213667 1.10699e-08 Final line search alpha, max atom move = 1 1.10699e-08 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.877 | 26.877 | 26.877 | 0.0 | 93.37 Neigh | 0.24662 | 0.24662 | 0.24662 | 0.0 | 0.86 Comm | 0.47453 | 0.47453 | 0.47453 | 0.0 | 1.65 Output | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.00 Modify | 0.0021873 | 0.0021873 | 0.0021873 | 0.0 | 0.01 Other | | 1.184 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45760 ave 45760 max 45760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45760 Ave neighs/atom = 394.483 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 : 1156930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156930 -334.2055 -334.2055 3.7350285 -33.445033 5.9059539 38.744164 -334.2055 0 1157000 -334.20552 -334.20552 -1.6697267 0.41698626 -1.8911631 -3.5350032 -334.20552 0 1157100 -334.20552 -334.20552 -0.43488122 0.58308087 -1.182329 -0.70539558 -334.20552 0 1157200 -334.20552 -334.20552 0.55824625 0.51569324 0.43327423 0.72577127 -334.20552 0 1157300 -334.20552 -334.20552 0.013038305 0.019653357 0.010367692 0.009093867 -334.20552 0 1157364 -334.20552 -334.20552 0.00057847909 0.0011131185 -0.01318021 0.013802529 -334.20552 0 Loop time of 12.1643 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 = -334.205501354 -334.205522244 -334.205522244 Force two-norm initial, final = 0.0643415 3.32146e-05 Force max component initial, final = 0.0463064 1.64963e-05 Final line search alpha, max atom move = 1 1.64963e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.364 | 11.364 | 11.364 | 0.0 | 93.42 Neigh | 0.045391 | 0.045391 | 0.045391 | 0.0 | 0.37 Comm | 0.25443 | 0.25443 | 0.25443 | 0.0 | 2.09 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.01 Other | | 0.4991 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45780 ave 45780 max 45780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45780 Ave neighs/atom = 394.655 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 : 1157364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157364 -334.21734 -334.21734 -26.79745 32.436615 -20.615004 -92.213962 -334.21734 0 1157400 -334.21739 -334.21739 3.9488075 2.3677799 6.6257361 2.8529064 -334.21739 0 1157500 -334.21739 -334.21739 0.93465824 0.77386126 1.1761994 0.85391411 -334.21739 0 1157600 -334.21739 -334.21739 0.014479594 -0.022800752 0.060753312 0.0054862209 -334.21739 0 1157700 -334.21739 -334.21739 0.004841455 -0.0084538097 0.01829793 0.0046802444 -334.21739 0 1157800 -334.21739 -334.21739 1.8353159e-05 1.8021244e-05 1.4707323e-05 2.2330908e-05 -334.21739 0 1157872 -334.21739 -334.21739 4.2109381e-08 3.8480869e-07 -7.085723e-08 -1.8762332e-07 -334.21739 0 Loop time of 14.4746 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.217337923 -334.217394685 -334.217394685 Force two-norm initial, final = 0.12315 5.27483e-10 Force max component initial, final = 0.110213 4.5989e-10 Final line search alpha, max atom move = 1 4.5989e-10 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.338 | 13.338 | 13.338 | 0.0 | 92.15 Neigh | 0.14764 | 0.14764 | 0.14764 | 0.0 | 1.02 Comm | 0.20935 | 0.20935 | 0.20935 | 0.0 | 1.45 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.01 Other | | 0.7782 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45784 ave 45784 max 45784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45784 Ave neighs/atom = 394.69 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 : 1157872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157872 -334.24689 -334.24689 -54.648979 112.94993 -49.019391 -227.87747 -334.24689 0 1157900 -334.24717 -334.24717 26.685023 -2.7611468 54.768453 28.047762 -334.24717 0 1158000 -334.2472 -334.2472 -0.014712083 1.0658796 0.28557574 -1.3955916 -334.2472 0 1158100 -334.2472 -334.2472 1.0897605 1.1708084 1.6988194 0.39965355 -334.2472 0 1158200 -334.2472 -334.2472 -0.11286906 -0.032563964 0.33374785 -0.63979106 -334.2472 0 1158300 -334.2472 -334.2472 -0.091120786 0.082158084 -0.43709612 0.081575677 -334.2472 0 1158400 -334.2472 -334.2472 -0.36717109 -0.28294682 -0.21402429 -0.60454215 -334.2472 0 1158500 -334.2472 -334.2472 0.016480371 -0.074751063 0.18815591 -0.063963737 -334.2472 0 1158600 -334.2472 -334.2472 -0.29475898 -0.31455477 -0.30209927 -0.26762288 -334.2472 0 1158700 -334.2472 -334.2472 -0.0067540793 -0.0096814924 -0.0032986536 -0.0072820919 -334.2472 0 1158800 -334.2472 -334.2472 0.0006030873 -0.00088927276 0.0010018941 0.0016966406 -334.2472 0 1158900 -334.2472 -334.2472 2.6191225e-05 6.3686345e-05 2.7549159e-05 -1.2661829e-05 -334.2472 0 1159000 -334.2472 -334.2472 2.4048714e-08 2.5177563e-07 -9.2327736e-07 7.4364787e-07 -334.2472 0 1159048 -334.2472 -334.2472 6.0253412e-08 -2.0508722e-08 7.3671671e-08 1.2759729e-07 -334.2472 0 Loop time of 33.3647 on 1 procs for 1176 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.246888551 -334.247203754 -334.247203754 Force two-norm initial, final = 0.317245 1.79545e-10 Force max component initial, final = 0.272346 1.52503e-10 Final line search alpha, max atom move = 1 1.52503e-10 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.866 | 30.866 | 30.866 | 0.0 | 92.51 Neigh | 0.19628 | 0.19628 | 0.19628 | 0.0 | 0.59 Comm | 0.58117 | 0.58117 | 0.58117 | 0.0 | 1.74 Output | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.00 Modify | 0.023353 | 0.023353 | 0.023353 | 0.0 | 0.07 Other | | 1.697 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45809 ave 45809 max 45809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45809 Ave neighs/atom = 394.905 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 : 1159048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159048 -334.29292 -334.29292 -61.479382 197.70531 -70.809784 -311.33368 -334.29292 0 1159100 -334.29358 -334.29358 -1.1082799 0.021382476 -0.47463756 -2.8715845 -334.29358 0 1159200 -334.2936 -334.2936 1.899133 0.60299892 1.8616457 3.2327544 -334.2936 0 1159300 -334.2936 -334.2936 -0.370171 -1.1979435 -1.3418944 1.4293249 -334.2936 0 1159400 -334.29361 -334.29361 -0.11124505 -0.38885178 -0.011104745 0.066221389 -334.29361 0 1159500 -334.29361 -334.29361 0.042544591 0.18059855 0.21487209 -0.26783687 -334.29361 0 1159600 -334.29361 -334.29361 0.11173045 0.095133558 0.19078906 0.049268721 -334.29361 0 1159700 -334.29361 -334.29361 0.011386861 -0.00077789692 0.016151205 0.018787276 -334.29361 0 1159800 -334.29361 -334.29361 2.352003e-06 3.5490819e-05 -3.5424507e-05 6.9896971e-06 -334.29361 0 1159900 -334.29361 -334.29361 -7.6875141e-08 -1.0815415e-07 -3.1947081e-08 -9.0524196e-08 -334.29361 0 1159953 -334.29361 -334.29361 -6.4155413e-09 -9.4439304e-09 -3.7782754e-09 -6.0244179e-09 -334.29361 0 Loop time of 25.9484 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 = -334.292922582 -334.293605527 -334.293605527 Force two-norm initial, final = 0.46089 2.0899e-11 Force max component initial, final = 0.372056 1.12829e-11 Final line search alpha, max atom move = 1 1.12829e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.864 | 23.864 | 23.864 | 0.0 | 91.97 Neigh | 0.43591 | 0.43591 | 0.43591 | 0.0 | 1.68 Comm | 0.28795 | 0.28795 | 0.28795 | 0.0 | 1.11 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.00 Modify | 0.0020561 | 0.0020561 | 0.0020561 | 0.0 | 0.01 Other | | 1.358 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46007 ave 46007 max 46007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46007 Ave neighs/atom = 396.612 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 : 1159953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159953 -334.35348 -334.35348 -91.448733 240.06655 -92.364418 -422.04834 -334.35348 0 1160000 -334.3546 -334.3546 -22.33658 3.4053353 22.096793 -92.511868 -334.3546 0 1160100 -334.35468 -334.35468 0.99700064 5.874543 -2.6520857 -0.23145543 -334.35468 0 1160200 -334.35468 -334.35468 0.70762744 -0.19954395 1.0241145 1.2983118 -334.35468 0 1160300 -334.35468 -334.35468 -0.3643275 -1.1823166 -0.1747449 0.26407896 -334.35468 0 1160400 -334.35468 -334.35468 0.011595031 0.011835087 0.05476095 -0.031810943 -334.35468 0 1160500 -334.35468 -334.35468 0.00016570985 0.00025351384 2.1105857e-06 0.00024150513 -334.35468 0 1160600 -334.35468 -334.35468 1.7899728e-05 5.3263885e-06 1.4742007e-05 3.3630789e-05 -334.35468 0 1160700 -334.35468 -334.35468 -6.3784103e-07 -3.7000982e-06 -4.1982213e-06 5.9847964e-06 -334.35468 0 1160786 -334.35468 -334.35468 2.7097269e-09 -2.6315448e-09 -5.6307843e-09 1.639151e-08 -334.35468 0 Loop time of 24.3795 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 = -334.353482095 -334.354681884 -334.354681884 Force two-norm initial, final = 0.606317 2.98873e-11 Force max component initial, final = 0.504311 1.95882e-11 Final line search alpha, max atom move = 1 1.95882e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.412 | 22.412 | 22.412 | 0.0 | 91.93 Neigh | 0.67663 | 0.67663 | 0.67663 | 0.0 | 2.78 Comm | 0.35226 | 0.35226 | 0.35226 | 0.0 | 1.44 Output | 0.020729 | 0.020729 | 0.020729 | 0.0 | 0.09 Modify | 0.0020244 | 0.0020244 | 0.0020244 | 0.0 | 0.01 Other | | 0.9155 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46030 ave 46030 max 46030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46030 Ave neighs/atom = 396.81 Neighbor list builds = 94 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 : 1160786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160786 -334.42579 -334.42579 -85.021893 298.2586 -92.844915 -460.47937 -334.42579 0 1160800 -334.4271 -334.4271 -102.51774 -188.02952 -16.335482 -103.18821 -334.4271 0 1160900 -334.42737 -334.42737 -2.2033816 5.2106671 -9.7243829 -2.0964291 -334.42737 0 1161000 -334.42739 -334.42739 0.39328429 0.58700276 0.38001301 0.21283709 -334.42739 0 1161100 -334.42739 -334.42739 0.0026517784 -0.052068087 0.35255047 -0.29252704 -334.42739 0 1161200 -334.42739 -334.42739 -0.0080188868 -0.0020969841 -0.010444936 -0.011514741 -334.42739 0 1161300 -334.42739 -334.42739 -0.00045383584 0.0050242049 -0.011433157 0.0050474444 -334.42739 0 1161352 -334.42739 -334.42739 -0.0022193317 -0.0085198022 -0.0074822003 0.0093440073 -334.42739 0 Loop time of 16.6717 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 = -334.425792154 -334.427386953 -334.427386953 Force two-norm initial, final = 0.683945 1.79189e-05 Force max component initial, final = 0.550151 1.11651e-05 Final line search alpha, max atom move = 1 1.11651e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.35 | 15.35 | 15.35 | 0.0 | 92.07 Neigh | 0.54779 | 0.54779 | 0.54779 | 0.0 | 3.29 Comm | 0.19147 | 0.19147 | 0.19147 | 0.0 | 1.15 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 0.01 Other | | 0.5808 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46049 ave 46049 max 46049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46049 Ave neighs/atom = 396.974 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 : 1161352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161352 -334.50547 -334.50547 -98.584651 328.4402 -114.45641 -509.73774 -334.50547 0 1161400 -334.50731 -334.50731 -8.2560634 -45.194509 17.017734 3.408584 -334.50731 0 1161500 -334.50744 -334.50744 -3.481214 -7.8091604 -3.3421541 0.70767237 -334.50744 0 1161600 -334.50744 -334.50744 0.17852913 -0.40330095 0.2099828 0.72890553 -334.50744 0 1161700 -334.50744 -334.50744 -0.78302363 -1.0530407 -0.6142545 -0.68177574 -334.50744 0 1161800 -334.50744 -334.50744 -0.00092084642 0.0024434419 -0.00022628314 -0.004979698 -334.50744 0 1161900 -334.50744 -334.50744 -3.0010948e-05 -2.4982571e-05 -2.0825072e-05 -4.42252e-05 -334.50744 0 1161913 -334.50744 -334.50744 8.1271853e-08 -1.0233931e-06 3.6251485e-06 -2.3579398e-06 -334.50744 0 Loop time of 16.6149 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.505469756 -334.507436673 -334.507436673 Force two-norm initial, final = 0.757968 2.42015e-08 Force max component initial, final = 0.608916 5.14454e-09 Final line search alpha, max atom move = 1 5.14454e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.855 | 14.855 | 14.855 | 0.0 | 89.41 Neigh | 0.65038 | 0.65038 | 0.65038 | 0.0 | 3.91 Comm | 0.29127 | 0.29127 | 0.29127 | 0.0 | 1.75 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.021808 | 0.021808 | 0.021808 | 0.0 | 0.13 Other | | 0.7961 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46093 ave 46093 max 46093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46093 Ave neighs/atom = 397.353 Neighbor list builds = 85 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161913 -334.58741 -334.58741 -97.048987 344.01147 -124.98149 -510.17695 -334.58741 0 1162000 -334.58944 -334.58944 -9.6316454 -9.4463355 -9.4359606 -10.01264 -334.58944 0 1162100 -334.58946 -334.58946 -0.10172877 2.1127199 0.24128716 -2.6591934 -334.58946 0 1162200 -334.58946 -334.58946 -1.1683209 -0.70738029 -1.7779738 -1.0196085 -334.58946 0 1162300 -334.58946 -334.58946 -0.53582217 -0.60313808 -0.76576892 -0.2385595 -334.58946 0 1162400 -334.58946 -334.58946 0.0084519981 0.011408761 0.0067437123 0.0072035208 -334.58946 0 1162423 -334.58946 -334.58946 -0.001441175 -0.0014166593 -0.0016453934 -0.0012614724 -334.58946 0 Loop time of 15.0013 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.587405973 -334.589457603 -334.589457603 Force two-norm initial, final = 0.771176 4.15887e-06 Force max component initial, final = 0.609343 1.96523e-06 Final line search alpha, max atom move = 1 1.96523e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.37 | 13.37 | 13.37 | 0.0 | 89.13 Neigh | 0.52554 | 0.52554 | 0.52554 | 0.0 | 3.50 Comm | 0.34495 | 0.34495 | 0.34495 | 0.0 | 2.30 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.037946 | 0.037946 | 0.037946 | 0.0 | 0.25 Other | | 0.7224 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46122 ave 46122 max 46122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46122 Ave neighs/atom = 397.603 Neighbor list builds = 67 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162423 -334.66488 -334.66488 -93.91068 332.54818 -129.1896 -485.09062 -334.66488 0 1162500 -334.66673 -334.66673 7.9218474 9.1132258 -25.855797 40.508113 -334.66673 0 1162600 -334.66675 -334.66675 0.078874817 -0.73900197 0.34102384 0.63460258 -334.66675 0 1162700 -334.66675 -334.66675 -0.12261077 -0.11604476 -0.12794062 -0.12384694 -334.66675 0 1162800 -334.66675 -334.66675 -0.0043344548 -0.0052045762 0.019165745 -0.026964533 -334.66675 0 1162900 -334.66675 -334.66675 -2.1564801e-07 1.860204e-06 -6.2066359e-06 3.6994879e-06 -334.66675 0 1163000 -334.66675 -334.66675 7.5358085e-06 1.1378292e-05 5.3859647e-06 5.8431686e-06 -334.66675 0 1163100 -334.66675 -334.66675 1.1655906e-08 1.7818211e-08 6.8054057e-09 1.03441e-08 -334.66675 0 1163173 -334.66675 -334.66675 -8.8215026e-09 -6.7475537e-09 -9.2756562e-09 -1.0441298e-08 -334.66675 0 Loop time of 21.6556 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 = -334.664878938 -334.666747772 -334.666747772 Force two-norm initial, final = 0.738859 2.14819e-11 Force max component initial, final = 0.579292 1.24709e-11 Final line search alpha, max atom move = 1 1.24709e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.44 | 19.44 | 19.44 | 0.0 | 89.77 Neigh | 0.64695 | 0.64695 | 0.64695 | 0.0 | 2.99 Comm | 0.37913 | 0.37913 | 0.37913 | 0.0 | 1.75 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.0221 | 0.0221 | 0.0221 | 0.0 | 0.10 Other | | 1.167 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46166 ave 46166 max 46166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46166 Ave neighs/atom = 397.983 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 : 1163173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163173 -334.73089 -334.73089 -86.201348 299.89113 -129.42172 -429.07346 -334.73089 0 1163200 -334.73212 -334.73212 22.051517 0.12264302 18.029931 48.001978 -334.73212 0 1163300 -334.7323 -334.7323 0.04091935 0.53217604 0.89930379 -1.3087218 -334.7323 0 1163400 -334.7323 -334.7323 -2.7435973 -4.1431595 -2.5960235 -1.491609 -334.7323 0 1163500 -334.7323 -334.7323 0.063108469 0.22731592 0.31481671 -0.35280722 -334.7323 0 1163600 -334.7323 -334.7323 -0.010668548 -0.009570875 -0.0097334036 -0.012701364 -334.7323 0 1163700 -334.7323 -334.7323 -1.8626832e-05 -0.00046325764 0.00033803581 6.934134e-05 -334.7323 0 1163800 -334.7323 -334.7323 -4.1914905e-06 -3.965846e-05 0.00012931561 -0.00010223162 -334.7323 0 1163900 -334.7323 -334.7323 -1.3739319e-08 1.8982038e-06 -1.3862521e-06 -5.5316969e-07 -334.7323 0 1164000 -334.7323 -334.7323 1.1754909e-08 3.3103234e-08 8.6976926e-10 1.2917248e-09 -334.7323 0 1164066 -334.7323 -334.7323 1.0046626e-08 6.1651081e-09 -1.808124e-08 4.2056011e-08 -334.7323 0 Loop time of 25.5717 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.730891113 -334.732300097 -334.732300097 Force two-norm initial, final = 0.659966 5.99991e-11 Force max component initial, final = 0.512323 5.0223e-11 Final line search alpha, max atom move = 1 5.0223e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.314 | 23.314 | 23.314 | 0.0 | 91.17 Neigh | 0.64943 | 0.64943 | 0.64943 | 0.0 | 2.54 Comm | 0.373 | 0.373 | 0.373 | 0.0 | 1.46 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0021253 | 0.0021253 | 0.0021253 | 0.0 | 0.01 Other | | 1.233 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46163 ave 46163 max 46163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46163 Ave neighs/atom = 397.957 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 : 1164066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164066 -334.77813 -334.77813 -61.380254 234.0904 -118.13972 -300.09144 -334.77813 0 1164100 -334.77883 -334.77883 -23.420595 12.998444 -44.846726 -38.413504 -334.77883 0 1164200 -334.77888 -334.77888 -2.1729942 -1.2596156 0.88884375 -6.1482106 -334.77888 0 1164300 -334.77888 -334.77888 0.21234266 1.4256357 0.9776424 -1.7662501 -334.77888 0 1164400 -334.77888 -334.77888 0.44605726 0.50958152 0.79053265 0.038057613 -334.77888 0 1164500 -334.77888 -334.77888 -0.040521316 0.021475078 0.085916349 -0.22895538 -334.77888 0 1164600 -334.77888 -334.77888 -0.061213133 -0.0091900682 -0.071133681 -0.10331565 -334.77888 0 1164700 -334.77888 -334.77888 -0.033005126 -0.072884347 -0.0019589339 -0.024172096 -334.77888 0 1164800 -334.77888 -334.77888 0.004711483 -0.022484221 -0.021653449 0.058272118 -334.77888 0 1164900 -334.77888 -334.77888 -1.7261906e-06 -7.88981e-06 -3.2802011e-06 5.9914394e-06 -334.77888 0 1165000 -334.77888 -334.77888 -8.3440176e-09 4.6608378e-09 -4.04764e-08 1.0783509e-08 -334.77888 0 1165091 -334.77888 -334.77888 -4.4476393e-09 -7.5369722e-09 3.0678607e-09 -8.8738065e-09 -334.77888 0 Loop time of 29.2227 on 1 procs for 1025 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.778129996 -334.778884871 -334.778884871 Force two-norm initial, final = 0.487076 1.55205e-11 Force max component initial, final = 0.35827 1.05953e-11 Final line search alpha, max atom move = 1 1.05953e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.574 | 26.574 | 26.574 | 0.0 | 90.93 Neigh | 0.3286 | 0.3286 | 0.3286 | 0.0 | 1.12 Comm | 0.48362 | 0.48362 | 0.48362 | 0.0 | 1.65 Output | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.00 Modify | 0.0024862 | 0.0024862 | 0.0024862 | 0.0 | 0.01 Other | | 1.834 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46147 ave 46147 max 46147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46147 Ave neighs/atom = 397.819 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 : 1165091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165091 -334.80039 -334.80039 -19.403161 167.57507 -98.039299 -127.74525 -334.80039 0 1165100 -334.80052 -334.80052 -54.330518 -20.012783 -55.409268 -87.569503 -334.80052 0 1165200 -334.80057 -334.80057 0.39626241 3.8910808 -0.43554699 -2.2667466 -334.80057 0 1165300 -334.80057 -334.80057 -0.49537194 -0.46095679 -0.93288235 -0.092276673 -334.80057 0 1165400 -334.80057 -334.80057 0.0032817471 0.091786832 0.052347825 -0.13428942 -334.80057 0 1165500 -334.80057 -334.80057 0.0022808042 -0.014382748 -0.0060047757 0.027229936 -334.80057 0 1165600 -334.80057 -334.80057 2.0847013e-05 5.3113045e-06 3.7847523e-05 1.9382211e-05 -334.80057 0 1165645 -334.80057 -334.80057 -4.1892955e-08 -7.2426183e-08 6.2344779e-10 -5.3876131e-08 -334.80057 0 Loop time of 15.868 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 = -334.80038794 -334.800568346 -334.800568346 Force two-norm initial, final = 0.282065 1.60595e-09 Force max component initial, final = 0.200043 3.32278e-10 Final line search alpha, max atom move = 1 3.32278e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.911 | 14.911 | 14.911 | 0.0 | 93.97 Neigh | 0.19853 | 0.19853 | 0.19853 | 0.0 | 1.25 Comm | 0.22155 | 0.22155 | 0.22155 | 0.0 | 1.40 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.01 Other | | 0.5352 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46144 ave 46144 max 46144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46144 Ave neighs/atom = 397.793 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 : 1165645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165645 -334.79363 -334.79363 6.6980597 56.669349 -77.948195 41.373025 -334.79363 0 1165700 -334.79367 -334.79367 -0.79766319 -0.82928141 -0.925345 -0.63836315 -334.79367 0 1165800 -334.79367 -334.79367 -1.2083554 -0.75461407 -0.99245134 -1.8780009 -334.79367 0 1165900 -334.79367 -334.79367 -0.0024915585 0.037060643 -0.02424709 -0.020288229 -334.79367 0 1166000 -334.79367 -334.79367 -0.00081758112 0.012248228 -0.010938277 -0.0037626944 -334.79367 0 1166100 -334.79367 -334.79367 2.8425958e-05 1.776636e-05 8.1234276e-06 5.9388087e-05 -334.79367 0 1166200 -334.79367 -334.79367 -5.3577647e-08 1.3760337e-09 -1.2398732e-07 -3.812166e-08 -334.79367 0 1166252 -334.79367 -334.79367 6.0874024e-08 3.6780052e-08 7.6828355e-08 6.9013664e-08 -334.79367 0 Loop time of 17.185 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 = -334.79363296 -334.793671108 -334.793671108 Force two-norm initial, final = 0.127432 1.37674e-10 Force max component initial, final = 0.0930481 9.17188e-11 Final line search alpha, max atom move = 1 9.17188e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.962 | 15.962 | 15.962 | 0.0 | 92.88 Neigh | 0.099184 | 0.099184 | 0.099184 | 0.0 | 0.58 Comm | 0.22031 | 0.22031 | 0.22031 | 0.0 | 1.28 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.021711 | 0.021711 | 0.021711 | 0.0 | 0.13 Other | | 0.8817 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46154 ave 46154 max 46154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46154 Ave neighs/atom = 397.879 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 : 1166252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166252 -334.75723 -334.75723 46.190159 -46.060607 -48.870687 233.50177 -334.75723 0 1166300 -334.75763 -334.75763 -2.6429807 -14.895749 -0.95965261 7.9264598 -334.75763 0 1166400 -334.75766 -334.75766 -1.6938624 -3.0610085 -4.2530393 2.2324607 -334.75766 0 1166500 -334.75766 -334.75766 -1.2285353 -0.29527805 -0.16770448 -3.2226235 -334.75766 0 1166600 -334.75766 -334.75766 -0.30264537 -0.5319448 -0.48522989 0.10923857 -334.75766 0 1166700 -334.75766 -334.75766 0.00036113798 0.0026527644 -0.0032456717 0.0016763213 -334.75766 0 1166712 -334.75766 -334.75766 0.00038772601 0.0059281637 -0.0043221012 -0.00044288453 -334.75766 0 Loop time of 13.3204 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.757225508 -334.757656982 -334.757656982 Force two-norm initial, final = 0.301844 9.17852e-06 Force max component initial, final = 0.278738 7.0775e-06 Final line search alpha, max atom move = 1 7.0775e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.906 | 11.906 | 11.906 | 0.0 | 89.38 Neigh | 0.48064 | 0.48064 | 0.48064 | 0.0 | 3.61 Comm | 0.27706 | 0.27706 | 0.27706 | 0.0 | 2.08 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.021351 | 0.021351 | 0.021351 | 0.0 | 0.16 Other | | 0.6353 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46150 ave 46150 max 46150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46150 Ave neighs/atom = 397.845 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 : 1166712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166712 -334.69408 -334.69408 81.330643 -134.58758 -22.642744 401.22226 -334.69408 0 1166800 -334.69531 -334.69531 -6.022262 -11.267683 -7.880754 1.0816505 -334.69531 0 1166900 -334.69532 -334.69532 0.10833589 1.8107653 -1.611894 0.12613638 -334.69532 0 1167000 -334.69532 -334.69532 0.010679191 1.7207746 -0.92291042 -0.7658266 -334.69532 0 1167100 -334.69532 -334.69532 0.075678886 0.23205676 0.023047867 -0.02806797 -334.69532 0 1167200 -334.69532 -334.69532 0.043554755 -0.12677927 0.069152321 0.18829121 -334.69532 0 1167300 -334.69532 -334.69532 0.031979323 0.056134343 0.022323043 0.017480584 -334.69532 0 1167400 -334.69532 -334.69532 -0.0085244166 0.013165062 -0.012826915 -0.025911397 -334.69532 0 1167500 -334.69532 -334.69532 0.00012447674 -0.0017853778 0.0010627544 0.0010960536 -334.69532 0 1167600 -334.69532 -334.69532 7.2478957e-06 4.7021365e-06 6.3064018e-06 1.0735149e-05 -334.69532 0 1167700 -334.69532 -334.69532 -1.0375503e-08 -2.4124866e-08 -5.4026477e-09 -1.598994e-09 -334.69532 0 1167765 -334.69532 -334.69532 -3.732655e-09 -6.1403617e-09 -1.6323777e-09 -3.4252257e-09 -334.69532 0 Loop time of 30.2329 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 = -334.694082705 -334.695319668 -334.695319668 Force two-norm initial, final = 0.525845 1.30859e-11 Force max component initial, final = 0.478982 7.3324e-12 Final line search alpha, max atom move = 1 7.3324e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.505 | 27.505 | 27.505 | 0.0 | 90.98 Neigh | 0.44835 | 0.44835 | 0.44835 | 0.0 | 1.48 Comm | 0.46389 | 0.46389 | 0.46389 | 0.0 | 1.53 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.00 Modify | 0.0028167 | 0.0028167 | 0.0028167 | 0.0 | 0.01 Other | | 1.812 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46141 ave 46141 max 46141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46141 Ave neighs/atom = 397.767 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 : 1167765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167765 -334.61002 -334.61002 117.0196 -222.37916 14.530863 558.9071 -334.61002 0 1167800 -334.61212 -334.61212 90.59435 89.235468 71.2888 111.25878 -334.61212 0 1167900 -334.61227 -334.61227 -2.6569746 -1.7533094 -2.8362416 -3.3813729 -334.61227 0 1168000 -334.61228 -334.61228 0.24820624 1.9877267 -0.81610856 -0.42699937 -334.61228 0 1168100 -334.61228 -334.61228 -0.0062231178 -0.00443656 -0.0067576551 -0.0074751384 -334.61228 0 1168187 -334.61228 -334.61228 -0.0003884023 -0.00051499485 -0.00040060525 -0.00024960679 -334.61228 0 Loop time of 12.6339 on 1 procs for 422 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.610018617 -334.612278166 -334.612278166 Force two-norm initial, final = 0.743761 9.73612e-07 Force max component initial, final = 0.667306 6.15133e-07 Final line search alpha, max atom move = 1 6.15133e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.142 | 11.142 | 11.142 | 0.0 | 88.19 Neigh | 0.65704 | 0.65704 | 0.65704 | 0.0 | 5.20 Comm | 0.29062 | 0.29062 | 0.29062 | 0.0 | 2.30 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 0.01 Other | | 0.5429 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46085 ave 46085 max 46085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46085 Ave neighs/atom = 397.284 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 : 1168187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168187 -334.5125 -334.5125 132.27727 -283.56803 29.017252 651.38259 -334.5125 0 1168200 -334.51494 -334.51494 -8.3759274 9.2023285 -53.53952 19.209409 -334.51494 0 1168300 -334.51549 -334.51549 -3.0568815 -3.8653079 -1.3110039 -3.9943328 -334.51549 0 1168400 -334.51551 -334.51551 -0.67845767 -0.30422259 -1.0286031 -0.70254735 -334.51551 0 1168500 -334.51551 -334.51551 0.34902838 0.10148242 0.48031998 0.46528274 -334.51551 0 1168600 -334.51551 -334.51551 -0.045628043 -0.059605598 -0.027742309 -0.049536222 -334.51551 0 1168700 -334.51551 -334.51551 -0.00027723393 0.00011296342 0.00082553421 -0.0017701994 -334.51551 0 1168800 -334.51551 -334.51551 2.7329701e-05 3.6321902e-05 2.2675327e-05 2.2991873e-05 -334.51551 0 1168821 -334.51551 -334.51551 -1.363638e-05 -1.2151777e-05 -2.092942e-05 -7.8279417e-06 -334.51551 0 Loop time of 18.6261 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.512495366 -334.515507386 -334.515507386 Force two-norm initial, final = 0.878458 3.37835e-08 Force max component initial, final = 0.777855 2.49957e-08 Final line search alpha, max atom move = 1 2.49957e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.912 | 16.912 | 16.912 | 0.0 | 90.80 Neigh | 0.55513 | 0.55513 | 0.55513 | 0.0 | 2.98 Comm | 0.26238 | 0.26238 | 0.26238 | 0.0 | 1.41 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 0.01 Other | | 0.8944 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46048 ave 46048 max 46048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46048 Ave neighs/atom = 396.966 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 : 1168821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168821 -334.409 -334.409 143.24398 -320.46659 36.513504 713.68504 -334.409 0 1168900 -334.41237 -334.41237 -15.906903 7.226467 -45.546574 -9.4006006 -334.41237 0 1169000 -334.41243 -334.41243 2.1863785 2.8229388 5.8745188 -2.1383219 -334.41243 0 1169100 -334.41243 -334.41243 0.88552306 -0.6086426 0.97051958 2.2946922 -334.41243 0 1169200 -334.41243 -334.41243 -1.2063881 -1.5400336 -0.92269016 -1.1564406 -334.41243 0 1169300 -334.41243 -334.41243 -0.15544574 -0.31079334 -0.48964157 0.33409769 -334.41243 0 1169400 -334.41243 -334.41243 -0.020568424 -0.036854638 0.04505067 -0.069901303 -334.41243 0 1169500 -334.41243 -334.41243 -0.017478847 -0.021767328 -0.014123775 -0.016545439 -334.41243 0 1169600 -334.41243 -334.41243 -2.8913764e-05 0.00028079493 -0.0003329663 -3.4569924e-05 -334.41243 0 1169692 -334.41243 -334.41243 7.3664171e-07 7.7826924e-07 1.6409454e-06 -2.0928955e-07 -334.41243 0 Loop time of 25.3235 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 = -334.408995688 -334.412432782 -334.412432782 Force two-norm initial, final = 0.96609 2.19439e-09 Force max component initial, final = 0.852425 1.96016e-09 Final line search alpha, max atom move = 1 1.96016e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.715 | 22.715 | 22.715 | 0.0 | 89.70 Neigh | 0.61045 | 0.61045 | 0.61045 | 0.0 | 2.41 Comm | 0.48229 | 0.48229 | 0.48229 | 0.0 | 1.90 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0023322 | 0.0023322 | 0.0023322 | 0.0 | 0.01 Other | | 1.513 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45998 ave 45998 max 45998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45998 Ave neighs/atom = 396.534 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 : 1169692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169692 -334.46573 -334.46573 -62.883083 16.387992 139.91396 -344.9512 -334.46573 0 1169700 -334.46633 -334.46633 -16.827137 72.690279 14.603358 -137.77505 -334.46633 0 1169800 -334.46659 -334.46659 4.1032014 14.656175 22.303482 -24.650052 -334.46659 0 1169900 -334.4666 -334.4666 0.98820442 1.835561 0.21943229 0.90962001 -334.4666 0 1170000 -334.4666 -334.4666 -0.070460028 -0.12718841 -0.31751638 0.23332471 -334.4666 0 1170100 -334.4666 -334.4666 0.00071911185 0.0722712 0.073430192 -0.14354406 -334.4666 0 1170200 -334.4666 -334.4666 -0.14439373 -0.049990352 -0.25032494 -0.13286592 -334.4666 0 1170288 -334.4666 -334.4666 -0.01161895 -0.013539276 0.025717506 -0.047035079 -334.4666 0 Loop time of 17.6537 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 = -334.465732656 -334.466599247 -334.466599247 Force two-norm initial, final = 0.460892 7.06284e-05 Force max component initial, final = 0.412099 5.61964e-05 Final line search alpha, max atom move = 1 5.61964e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.226 | 15.226 | 15.226 | 0.0 | 86.25 Neigh | 0.80233 | 0.80233 | 0.80233 | 0.0 | 4.54 Comm | 0.43598 | 0.43598 | 0.43598 | 0.0 | 2.47 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.017837 | 0.017837 | 0.017837 | 0.0 | 0.10 Other | | 1.172 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45998 ave 45998 max 45998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45998 Ave neighs/atom = 396.534 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 : 1170288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170288 -334.36661 -334.36661 132.17752 -328.84383 68.639771 656.73662 -334.36661 0 1170300 -334.36905 -334.36905 48.712972 -14.875132 67.870613 93.143436 -334.36905 0 1170400 -334.3696 -334.3696 -0.36924172 2.5653968 -1.5029269 -2.1701951 -334.3696 0 1170500 -334.36961 -334.36961 -0.19579807 0.36230512 -0.5637034 -0.38599592 -334.36961 0 1170600 -334.36961 -334.36961 0.058761182 -0.13743564 0.12850143 0.18521776 -334.36961 0 1170700 -334.36961 -334.36961 0.01720368 0.02683928 0.0024957888 0.022275972 -334.36961 0 1170800 -334.36961 -334.36961 0.0015755098 0.0039860333 -0.0025459475 0.0032864434 -334.36961 0 1170814 -334.36961 -334.36961 0.00088310592 0.0042219202 0.0025931551 -0.0041657576 -334.36961 0 Loop time of 15.4324 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 = -334.366606049 -334.369608131 -334.369608131 Force two-norm initial, final = 0.9099 7.91535e-06 Force max component initial, final = 0.784493 5.04571e-06 Final line search alpha, max atom move = 1 5.04571e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.856 | 13.856 | 13.856 | 0.0 | 89.79 Neigh | 0.71673 | 0.71673 | 0.71673 | 0.0 | 4.64 Comm | 0.22047 | 0.22047 | 0.22047 | 0.0 | 1.43 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0013907 | 0.0013907 | 0.0013907 | 0.0 | 0.01 Other | | 0.6372 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45976 ave 45976 max 45976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45976 Ave neighs/atom = 396.345 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 : 1170814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170814 -334.27468 -334.27468 118.08051 -335.22389 61.840521 627.62492 -334.27468 0 1170900 -334.27736 -334.27736 30.989696 14.732001 57.355915 20.881172 -334.27736 0 1171000 -334.27737 -334.27737 -1.6067763 -1.2081055 -3.3652076 -0.24701586 -334.27737 0 1171100 -334.27737 -334.27737 -0.062896009 -0.16593634 -0.14981996 0.12706828 -334.27737 0 1171200 -334.27737 -334.27737 0.30565386 -1.0801412 0.64927679 1.347826 -334.27737 0 1171277 -334.27737 -334.27737 0.002689433 -0.0043646554 0.0014300694 0.011002885 -334.27737 0 Loop time of 13.6533 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 = -334.274684741 -334.277373958 -334.277373958 Force two-norm initial, final = 0.88017 1.46693e-05 Force max component initial, final = 0.749877 1.3144e-05 Final line search alpha, max atom move = 1 1.3144e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.044 | 12.044 | 12.044 | 0.0 | 88.22 Neigh | 0.70118 | 0.70118 | 0.70118 | 0.0 | 5.14 Comm | 0.29664 | 0.29664 | 0.29664 | 0.0 | 2.17 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.01 Other | | 0.6097 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45941 ave 45941 max 45941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45941 Ave neighs/atom = 396.043 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 : 1171277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171277 -334.1925 -334.1925 120.03257 -283.00083 62.537961 580.56057 -334.1925 0 1171300 -334.19449 -334.19449 -13.944259 -72.496949 -0.57065419 31.234825 -334.19449 0 1171400 -334.19469 -334.19469 -3.0714989 -5.54326 -2.6631939 -1.0080429 -334.19469 0 1171500 -334.1947 -334.1947 0.8847174 1.0506813 4.6915455 -3.0880747 -334.1947 0 1171600 -334.1947 -334.1947 0.41766941 -0.30313462 0.73435958 0.82178328 -334.1947 0 1171700 -334.1947 -334.1947 -0.069627531 -0.19363164 0.084042857 -0.099293807 -334.1947 0 1171800 -334.1947 -334.1947 -0.083347802 -0.050677539 -0.032380159 -0.16698571 -334.1947 0 1171900 -334.1947 -334.1947 -0.00048632574 0.0008855868 -0.0021973156 -0.00014724838 -334.1947 0 1172000 -334.1947 -334.1947 0.00119659 0.0010489033 0.00064136752 0.0018994991 -334.1947 0 1172008 -334.1947 -334.1947 1.0382759e-06 0.00034832829 -0.00057730982 0.00023209635 -334.1947 0 Loop time of 21.2291 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 = -334.192495406 -334.194697846 -334.194697846 Force two-norm initial, final = 0.799329 9.44513e-07 Force max component initial, final = 0.693776 6.89965e-07 Final line search alpha, max atom move = 1 6.89965e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.381 | 19.381 | 19.381 | 0.0 | 91.30 Neigh | 0.41867 | 0.41867 | 0.41867 | 0.0 | 1.97 Comm | 0.40326 | 0.40326 | 0.40326 | 0.0 | 1.90 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0019493 | 0.0019493 | 0.0019493 | 0.0 | 0.01 Other | | 1.024 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45921 ave 45921 max 45921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45921 Ave neighs/atom = 395.871 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 : 1172008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172008 -334.12381 -334.12381 84.07944 -252.68556 44.815378 460.1085 -334.12381 0 1172100 -334.1253 -334.1253 -2.031112 -2.3416773 -2.4853706 -1.2662881 -334.1253 0 1172200 -334.1253 -334.1253 1.3245334 1.230505 2.334929 0.40816623 -334.1253 0 1172300 -334.1253 -334.1253 -0.054156007 -0.11418506 -1.8516095 1.8033265 -334.1253 0 1172400 -334.1253 -334.1253 0.34655335 0.41436779 0.26430999 0.36098228 -334.1253 0 1172500 -334.1253 -334.1253 -0.05748764 -0.045104224 -0.070999689 -0.056359005 -334.1253 0 1172600 -334.1253 -334.1253 0.0037499253 0.0032395685 0.0086958943 -0.00068568679 -334.1253 0 1172700 -334.1253 -334.1253 0.0042300758 0.020617986 0.0012920855 -0.0092198442 -334.1253 0 1172800 -334.1253 -334.1253 3.6423664e-05 0.00018676862 0.00015959756 -0.00023709519 -334.1253 0 1172816 -334.1253 -334.1253 -0.00011193654 -0.00020529295 -6.1507261e-05 -6.9009408e-05 -334.1253 0 Loop time of 23.219 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 = -334.123811696 -334.125302075 -334.125302075 Force two-norm initial, final = 0.650161 2.71619e-07 Force max component initial, final = 0.549947 2.45459e-07 Final line search alpha, max atom move = 1 2.45459e-07 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.996 | 20.996 | 20.996 | 0.0 | 90.43 Neigh | 0.48683 | 0.48683 | 0.48683 | 0.0 | 2.10 Comm | 0.55078 | 0.55078 | 0.55078 | 0.0 | 2.37 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0020905 | 0.0020905 | 0.0020905 | 0.0 | 0.01 Other | | 1.183 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45900 ave 45900 max 45900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45900 Ave neighs/atom = 395.69 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172816 -334.07101 -334.07101 75.336557 -200.64746 33.665074 392.99206 -334.07101 0 1172900 -334.07194 -334.07194 -0.2526977 -7.0016382 4.9586471 1.2848979 -334.07194 0 1173000 -334.07196 -334.07196 -0.72946598 -2.4623452 -1.4432445 1.7171917 -334.07196 0 1173100 -334.07196 -334.07196 -1.3495742 -2.0720718 -1.5260734 -0.45057728 -334.07196 0 1173200 -334.07196 -334.07196 -0.10034911 -0.48062912 -0.066476364 0.24605815 -334.07196 0 1173300 -334.07196 -334.07196 0.35442044 0.16575598 0.87201548 0.025489868 -334.07196 0 1173400 -334.07196 -334.07196 -0.058582446 0.0052214058 -0.026803796 -0.15416495 -334.07196 0 1173486 -334.07196 -334.07196 0.010175673 0.0057388282 0.029668786 -0.0048805955 -334.07196 0 Loop time of 19.5348 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 = -334.071010964 -334.071959832 -334.071959832 Force two-norm initial, final = 0.543533 4.73887e-05 Force max component initial, final = 0.469795 3.54696e-05 Final line search alpha, max atom move = 1 3.54696e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.489 | 17.489 | 17.489 | 0.0 | 89.53 Neigh | 0.4855 | 0.4855 | 0.4855 | 0.0 | 2.49 Comm | 0.36318 | 0.36318 | 0.36318 | 0.0 | 1.86 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.022357 | 0.022357 | 0.022357 | 0.0 | 0.11 Other | | 1.174 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45880 ave 45880 max 45880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45880 Ave neighs/atom = 395.517 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 : 1173486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173486 -334.0361 -334.0361 34.732917 -140.6145 14.308478 230.50477 -334.0361 0 1173500 -334.03641 -334.03641 0.27294163 6.1891913 3.1936455 -8.5640119 -334.03641 0 1173600 -334.03648 -334.03648 -0.97929415 -1.6441343 -0.0015460438 -1.2922021 -334.03648 0 1173700 -334.03648 -334.03648 0.13385591 -0.6980301 0.199131 0.90046683 -334.03648 0 1173800 -334.03648 -334.03648 -0.14375309 -0.20693581 0.11498035 -0.33930382 -334.03648 0 1173900 -334.03648 -334.03648 0.0056923128 -0.024984031 0.023176253 0.018884716 -334.03648 0 1174000 -334.03648 -334.03648 0.0014810636 0.0019535251 0.001766273 0.00072339272 -334.03648 0 1174100 -334.03648 -334.03648 1.4693783e-05 8.0031001e-05 -0.00026267653 0.00022672688 -334.03648 0 1174200 -334.03648 -334.03648 -4.5131916e-07 1.2365493e-06 -2.0411418e-06 -5.4936492e-07 -334.03648 0 1174284 -334.03648 -334.03648 -6.7521424e-09 -1.0529852e-08 -2.528744e-08 1.5560865e-08 -334.03648 0 Loop time of 22.7339 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 = -334.036097363 -334.036481087 -334.036481087 Force two-norm initial, final = 0.333431 4.1716e-11 Force max component initial, final = 0.27559 3.02344e-11 Final line search alpha, max atom move = 1 3.02344e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.139 | 21.139 | 21.139 | 0.0 | 92.98 Neigh | 0.23891 | 0.23891 | 0.23891 | 0.0 | 1.05 Comm | 0.29559 | 0.29559 | 0.29559 | 0.0 | 1.30 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0019329 | 0.0019329 | 0.0019329 | 0.0 | 0.01 Other | | 1.058 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45848 ave 45848 max 45848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45848 Ave neighs/atom = 395.241 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174284 -334.01996 -334.01996 14.919387 -66.378632 9.5183312 101.61846 -334.01996 0 1174300 -334.02004 -334.02004 -0.35507721 1.5403035 22.485831 -25.091366 -334.02004 0 1174400 -334.02005 -334.02005 0.24052312 0.49540231 0.16040829 0.065758754 -334.02005 0 1174500 -334.02005 -334.02005 -0.7951564 -0.83745367 -1.1036925 -0.44432303 -334.02005 0 1174600 -334.02005 -334.02005 -0.0021937421 0.017957203 -0.0036111036 -0.020927325 -334.02005 0 1174700 -334.02005 -334.02005 -0.0010063175 -7.6770881e-05 0.011368748 -0.014310929 -334.02005 0 1174800 -334.02005 -334.02005 1.0703823e-05 -0.00018187866 -0.00029979441 0.00051378454 -334.02005 0 1174812 -334.02005 -334.02005 -5.5670289e-06 8.0729563e-05 -6.3294669e-05 -3.4135981e-05 -334.02005 0 Loop time of 14.9192 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 = -334.019961287 -334.020048973 -334.020048973 Force two-norm initial, final = 0.150804 1.30378e-07 Force max component initial, final = 0.121503 9.65335e-08 Final line search alpha, max atom move = 1 9.65335e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.884 | 13.884 | 13.884 | 0.0 | 93.06 Neigh | 0.063029 | 0.063029 | 0.063029 | 0.0 | 0.42 Comm | 0.34438 | 0.34438 | 0.34438 | 0.0 | 2.31 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.021549 | 0.021549 | 0.021549 | 0.0 | 0.14 Other | | 0.6064 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45872 ave 45872 max 45872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45872 Ave neighs/atom = 395.448 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 : 1174812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174812 -334.02307 -334.02307 -10.280742 5.15584 -6.6787732 -29.319292 -334.02307 0 1174900 -334.02308 -334.02308 0.24523824 0.91413088 0.48421138 -0.66262753 -334.02308 0 1175000 -334.02308 -334.02308 -1.2490873 -2.3643049 -1.1400065 -0.24295046 -334.02308 0 1175100 -334.02308 -334.02308 0.18277326 0.22833177 0.35678224 -0.03679421 -334.02308 0 1175200 -334.02308 -334.02308 0.028359824 0.032873081 0.018948626 0.033257765 -334.02308 0 1175300 -334.02308 -334.02308 0.00013219173 0.001145921 -0.0011285487 0.00037920291 -334.02308 0 1175360 -334.02308 -334.02308 1.3902846e-05 2.0757788e-05 1.678123e-05 4.1695188e-06 -334.02308 0 Loop time of 15.4558 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 = -334.023066901 -334.02308006 -334.02308006 Force two-norm initial, final = 0.039391 4.84969e-08 Force max component initial, final = 0.0350573 2.48198e-08 Final line search alpha, max atom move = 1 2.48198e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.525 | 14.525 | 14.525 | 0.0 | 93.98 Neigh | 0.093148 | 0.093148 | 0.093148 | 0.0 | 0.60 Comm | 0.24364 | 0.24364 | 0.24364 | 0.0 | 1.58 Output | 0.0206 | 0.0206 | 0.0206 | 0.0 | 0.13 Modify | 0.0014403 | 0.0014403 | 0.0014403 | 0.0 | 0.01 Other | | 0.5717 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45872 ave 45872 max 45872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45872 Ave neighs/atom = 395.448 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175360 -334.04534 -334.04534 -42.036589 68.062672 -24.700414 -169.47203 -334.04534 0 1175400 -334.04551 -334.04551 -11.006309 -6.8077341 -24.176203 -2.0349903 -334.04551 0 1175500 -334.04552 -334.04552 0.37253241 0.059576922 2.1513633 -1.093343 -334.04552 0 1175600 -334.04552 -334.04552 0.4030513 -0.12060333 0.10168996 1.2280673 -334.04552 0 1175700 -334.04552 -334.04552 -0.30476766 -0.054118813 -0.59014356 -0.2700406 -334.04552 0 1175800 -334.04552 -334.04552 -0.02812763 -0.033946155 -0.032541753 -0.017894982 -334.04552 0 1175883 -334.04552 -334.04552 0.0013740469 -6.1190302e-05 0.0021065162 0.0020768148 -334.04552 0 Loop time of 14.9541 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 = -334.045342158 -334.045520752 -334.045520752 Force two-norm initial, final = 0.226833 3.62104e-06 Force max component initial, final = 0.202636 2.51864e-06 Final line search alpha, max atom move = 1 2.51864e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.392 | 13.392 | 13.392 | 0.0 | 89.55 Neigh | 0.26702 | 0.26702 | 0.26702 | 0.0 | 1.79 Comm | 0.28013 | 0.28013 | 0.28013 | 0.0 | 1.87 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0015068 | 0.0015068 | 0.0015068 | 0.0 | 0.01 Other | | 1.014 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45932 ave 45932 max 45932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45932 Ave neighs/atom = 395.966 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 : 1175883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175883 -334.0862 -334.0862 -57.306753 148.31722 -34.047717 -286.18976 -334.0862 0 1175900 -334.08667 -334.08667 8.1575687 5.0728625 3.7895269 15.610317 -334.08667 0 1176000 -334.08674 -334.08674 3.2063172 4.7712269 5.3975205 -0.54979575 -334.08674 0 1176100 -334.08675 -334.08675 -0.90451344 -1.1641727 -1.2516615 -0.29770608 -334.08675 0 1176200 -334.08675 -334.08675 0.66471128 -0.40924183 2.2595344 0.14384124 -334.08675 0 1176300 -334.08675 -334.08675 0.071997404 0.033928133 -0.037999045 0.22006312 -334.08675 0 1176400 -334.08675 -334.08675 0.0065734504 0.0054418935 0.0078251981 0.0064532596 -334.08675 0 1176461 -334.08675 -334.08675 -0.0015664109 -0.0032252463 0.00051604933 -0.0019900358 -334.08675 0 Loop time of 16.6966 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.086204636 -334.086750041 -334.086750041 Force two-norm initial, final = 0.399002 8.56846e-06 Force max component initial, final = 0.342171 3.85533e-06 Final line search alpha, max atom move = 1 3.85533e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.821 | 14.821 | 14.821 | 0.0 | 88.76 Neigh | 0.44196 | 0.44196 | 0.44196 | 0.0 | 2.65 Comm | 0.25865 | 0.25865 | 0.25865 | 0.0 | 1.55 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0015416 | 0.0015416 | 0.0015416 | 0.0 | 0.01 Other | | 1.174 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45969 ave 45969 max 45969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45969 Ave neighs/atom = 396.284 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 : 1176461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176461 -334.14444 -334.14444 -79.305566 212.96076 -39.156042 -411.72141 -334.14444 0 1176500 -334.14548 -334.14548 -0.80794799 -37.893095 20.559321 14.909929 -334.14548 0 1176600 -334.14553 -334.14553 5.9018212 10.414911 4.6426819 2.6478708 -334.14553 0 1176700 -334.14554 -334.14554 -0.86942589 -3.5065896 3.7732265 -2.8749146 -334.14554 0 1176800 -334.14554 -334.14554 0.031312842 0.026590705 0.035534196 0.031813623 -334.14554 0 1176900 -334.14554 -334.14554 -0.0093554759 -0.015540321 0.0098647172 -0.022390824 -334.14554 0 1177000 -334.14554 -334.14554 -0.00021681625 0.0075044565 -0.015553405 0.0073984997 -334.14554 0 1177026 -334.14554 -334.14554 0.00098511455 0.0090687587 0.0088869545 -0.01500037 -334.14554 0 Loop time of 16.9605 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.144435004 -334.145543929 -334.145543929 Force two-norm initial, final = 0.571844 2.57253e-05 Force max component initial, final = 0.492208 1.79344e-05 Final line search alpha, max atom move = 1 1.79344e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.869 | 14.869 | 14.869 | 0.0 | 87.67 Neigh | 0.88185 | 0.88185 | 0.88185 | 0.0 | 5.20 Comm | 0.33334 | 0.33334 | 0.33334 | 0.0 | 1.97 Output | 0.020579 | 0.020579 | 0.020579 | 0.0 | 0.12 Modify | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 0.01 Other | | 0.854 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45994 ave 45994 max 45994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45994 Ave neighs/atom = 396.5 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177026 -334.21795 -334.21795 -97.917825 250.39608 -51.584265 -492.56529 -334.21795 0 1177100 -334.21962 -334.21962 55.096785 48.921965 20.691257 95.677132 -334.21962 0 1177200 -334.21965 -334.21965 -0.23644029 0.07339211 -0.69786112 -0.084851841 -334.21965 0 1177300 -334.21965 -334.21965 -0.18010669 -0.020339026 -0.50737565 -0.012605413 -334.21965 0 1177400 -334.21965 -334.21965 -0.034528265 -0.026220359 -0.024325219 -0.053039217 -334.21965 0 1177500 -334.21965 -334.21965 -0.0062135591 0.0023911026 -0.0046644386 -0.016367341 -334.21965 0 1177600 -334.21965 -334.21965 -1.1564516e-05 -2.2959051e-05 -3.8615299e-06 -7.8729683e-06 -334.21965 0 1177700 -334.21965 -334.21965 -8.6466851e-08 -3.7395698e-07 -3.9247706e-07 5.0703349e-07 -334.21965 0 1177800 -334.21965 -334.21965 -6.7462683e-09 9.2957158e-09 -1.2979638e-08 -1.6554882e-08 -334.21965 0 1177808 -334.21965 -334.21965 -6.1355419e-09 -9.7077033e-09 -6.7101102e-09 -1.9888121e-09 -334.21965 0 Loop time of 22.5642 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 = -334.217948305 -334.219653077 -334.219653077 Force two-norm initial, final = 0.683879 2.90273e-11 Force max component initial, final = 0.588771 1.15994e-11 Final line search alpha, max atom move = 1 1.15994e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.745 | 20.745 | 20.745 | 0.0 | 91.94 Neigh | 0.56224 | 0.56224 | 0.56224 | 0.0 | 2.49 Comm | 0.32833 | 0.32833 | 0.32833 | 0.0 | 1.46 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0019255 | 0.0019255 | 0.0019255 | 0.0 | 0.01 Other | | 0.9265 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46020 ave 46020 max 46020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46020 Ave neighs/atom = 396.724 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 : 1177808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177808 -334.30395 -334.30395 -112.95831 282.00157 -62.086679 -558.78981 -334.30395 0 1177900 -334.30623 -334.30623 -2.4714543 27.838529 -23.425397 -11.827496 -334.30623 0 1178000 -334.30626 -334.30626 -1.4497213 -2.7239886 1.4508607 -3.076036 -334.30626 0 1178100 -334.30626 -334.30626 0.0039103066 -0.059201008 0.031422411 0.039509517 -334.30626 0 1178200 -334.30626 -334.30626 -0.0029562572 -0.0030732045 -0.0014236906 -0.0043718766 -334.30626 0 1178300 -334.30626 -334.30626 -1.1206204e-06 3.1586321e-06 -3.3879827e-06 -3.1325106e-06 -334.30626 0 1178400 -334.30626 -334.30626 -2.1201711e-07 -2.081951e-07 -2.6348817e-07 -1.6436806e-07 -334.30626 0 1178446 -334.30626 -334.30626 -6.4117698e-08 -2.290032e-08 4.3078095e-08 -2.1253087e-07 -334.30626 0 Loop time of 18.9094 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 = -334.303953652 -334.306259494 -334.306259494 Force two-norm initial, final = 0.77601 2.63301e-10 Force max component initial, final = 0.667809 2.54028e-10 Final line search alpha, max atom move = 1 2.54028e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.507 | 16.507 | 16.507 | 0.0 | 87.30 Neigh | 0.90857 | 0.90857 | 0.90857 | 0.0 | 4.80 Comm | 0.43919 | 0.43919 | 0.43919 | 0.0 | 2.32 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0016026 | 0.0016026 | 0.0016026 | 0.0 | 0.01 Other | | 1.053 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46027 ave 46027 max 46027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46027 Ave neighs/atom = 396.784 Neighbor list builds = 100 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 : 1178446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178446 -334.39825 -334.39825 -110.0489 329.51673 -57.564645 -602.09877 -334.39825 0 1178500 -334.40082 -334.40082 3.2465467 17.500812 14.00923 -21.770402 -334.40082 0 1178600 -334.40093 -334.40093 3.7992802 7.1439102 6.1032723 -1.8493418 -334.40093 0 1178700 -334.40094 -334.40094 0.063830324 2.1424947 -2.0126705 0.061666783 -334.40094 0 1178800 -334.40094 -334.40094 0.013027548 -0.065340559 0.043514122 0.06090908 -334.40094 0 1178900 -334.40094 -334.40094 0.0024090041 -0.0064177693 0.01381113 -0.00016634845 -334.40094 0 1179000 -334.40094 -334.40094 0.0016833435 -0.0010856282 0.0075325868 -0.0013969282 -334.40094 0 1179041 -334.40094 -334.40094 -0.0015307447 -0.0073340631 -0.0018218279 0.0045636569 -334.40094 0 Loop time of 18.535 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 = -334.398252463 -334.400943299 -334.400943299 Force two-norm initial, final = 0.849017 1.06403e-05 Force max component initial, final = 0.719425 8.75907e-06 Final line search alpha, max atom move = 1 8.75907e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.608 | 15.608 | 15.608 | 0.0 | 84.21 Neigh | 1.7336 | 1.7336 | 1.7336 | 0.0 | 9.35 Comm | 0.38014 | 0.38014 | 0.38014 | 0.0 | 2.05 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.021839 | 0.021839 | 0.021839 | 0.0 | 0.12 Other | | 0.7914 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46069 ave 46069 max 46069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46069 Ave neighs/atom = 397.147 Neighbor list builds = 188 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179041 -334.49558 -334.49558 -121.24914 321.41238 -63.302735 -621.85708 -334.49558 0 1179100 -334.49836 -334.49836 28.516623 56.607627 29.882873 -0.94063051 -334.49836 0 1179200 -334.49845 -334.49845 -11.514279 -14.635915 -9.4858819 -10.421039 -334.49845 0 1179300 -334.49846 -334.49846 -0.74000337 1.8090713 -1.6567657 -2.3723157 -334.49846 0 1179400 -334.49846 -334.49846 -0.79420326 -1.061988 -2.5447062 1.2240844 -334.49846 0 1179500 -334.49846 -334.49846 -0.19467207 -0.17679606 -0.064689682 -0.34253047 -334.49846 0 1179600 -334.49846 -334.49846 0.0036971553 0.0058469076 0.0040675574 0.001177001 -334.49846 0 1179694 -334.49846 -334.49846 -2.0507169e-06 2.4930456e-06 -1.5221773e-05 6.5765769e-06 -334.49846 0 Loop time of 19.4693 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 = -334.495575143 -334.498463642 -334.498463642 Force two-norm initial, final = 0.866597 4.40497e-08 Force max component initial, final = 0.742895 1.81832e-08 Final line search alpha, max atom move = 1 1.81832e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.402 | 17.402 | 17.402 | 0.0 | 89.38 Neigh | 0.8892 | 0.8892 | 0.8892 | 0.0 | 4.57 Comm | 0.29968 | 0.29968 | 0.29968 | 0.0 | 1.54 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.0015235 | 0.0015235 | 0.0015235 | 0.0 | 0.01 Other | | 0.8762 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46089 ave 46089 max 46089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46089 Ave neighs/atom = 397.319 Neighbor list builds = 117 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 : 1179694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179694 -334.58969 -334.58969 -116.17019 305.08876 -60.177437 -593.4219 -334.58969 0 1179700 -334.59145 -334.59145 -74.503148 -128.53116 -54.653026 -40.325255 -334.59145 0 1179800 -334.5924 -334.5924 5.4407745 4.9264291 5.742865 5.6530294 -334.5924 0 1179900 -334.59242 -334.59242 0.19281628 -0.13745506 0.21061509 0.5052888 -334.59242 0 1180000 -334.59243 -334.59243 -0.18051954 -0.4037785 0.29489082 -0.43267095 -334.59243 0 1180100 -334.59243 -334.59243 0.077539524 0.110492 0.044335309 0.07779126 -334.59243 0 1180161 -334.59243 -334.59243 -0.0012576912 -0.00099407429 -0.0017195884 -0.0010594108 -334.59243 0 Loop time of 13.9232 on 1 procs for 467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.589692323 -334.592425086 -334.592425086 Force two-norm initial, final = 0.826297 3.36551e-06 Force max component initial, final = 0.708786 2.05374e-06 Final line search alpha, max atom move = 1 2.05374e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.217 | 12.217 | 12.217 | 0.0 | 87.75 Neigh | 0.74889 | 0.74889 | 0.74889 | 0.0 | 5.38 Comm | 0.23201 | 0.23201 | 0.23201 | 0.0 | 1.67 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.01 Other | | 0.7238 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46107 ave 46107 max 46107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46107 Ave neighs/atom = 397.474 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180161 -334.67342 -334.67342 -106.02956 255.36523 -43.587753 -529.86617 -334.67342 0 1180200 -334.6754 -334.6754 42.383062 35.56308 33.720118 57.86599 -334.6754 0 1180300 -334.67558 -334.67558 -1.5057755 -2.6881727 -0.77255056 -1.0566032 -334.67558 0 1180400 -334.67558 -334.67558 0.33716419 1.4679303 -0.074503563 -0.38193419 -334.67558 0 1180500 -334.67558 -334.67558 0.18498532 0.39334604 0.37874171 -0.21713179 -334.67558 0 1180600 -334.67558 -334.67558 -0.073548877 -0.079322008 -0.022849612 -0.11847501 -334.67558 0 1180700 -334.67558 -334.67558 0.0015702885 -0.023391773 -0.021582388 0.049685027 -334.67558 0 1180800 -334.67558 -334.67558 -0.012325859 -0.057341938 -0.05186391 0.072228271 -334.67558 0 1180900 -334.67558 -334.67558 -0.052991614 -0.064540331 -0.012389396 -0.082045115 -334.67558 0 1181000 -334.67558 -334.67558 3.5681616e-05 3.9201786e-05 3.3353825e-05 3.4489238e-05 -334.67558 0 1181100 -334.67558 -334.67558 -1.0406138e-08 2.3201589e-08 1.1591794e-07 -1.7033794e-07 -334.67558 0 1181200 -334.67558 -334.67558 -3.4858835e-09 -3.5926876e-09 -2.7400364e-09 -4.1249264e-09 -334.67558 0 1181300 -334.67558 -334.67558 2.7130959e-09 1.0059989e-09 4.3609626e-09 2.7723262e-09 -334.67558 0 1181307 -334.67558 -334.67558 -1.416445e-09 -2.0107444e-09 -1.1382343e-09 -1.1003561e-09 -334.67558 0 Loop time of 32.7472 on 1 procs for 1146 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.673421554 -334.675582992 -334.675582992 Force two-norm initial, final = 0.727664 4.89749e-12 Force max component initial, final = 0.632753 2.40012e-12 Final line search alpha, max atom move = 1 2.40012e-12 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.349 | 30.349 | 30.349 | 0.0 | 92.68 Neigh | 0.49119 | 0.49119 | 0.49119 | 0.0 | 1.50 Comm | 0.40451 | 0.40451 | 0.40451 | 0.0 | 1.24 Output | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.00 Modify | 0.0025589 | 0.0025589 | 0.0025589 | 0.0 | 0.01 Other | | 1.5 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46150 ave 46150 max 46150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46150 Ave neighs/atom = 397.845 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 : 1181307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181307 -334.7394 -334.7394 -73.935609 197.75497 -22.211377 -397.35042 -334.7394 0 1181400 -334.74069 -334.74069 -9.93182 -3.8050128 -22.954175 -3.0362725 -334.74069 0 1181500 -334.7407 -334.7407 1.2604281 2.2931649 -0.75794046 2.2460599 -334.7407 0 1181600 -334.7407 -334.7407 1.250781 1.3666839 1.6528363 0.73282279 -334.7407 0 1181700 -334.74071 -334.74071 -0.34465964 -0.1167091 -0.51512009 -0.40214972 -334.74071 0 1181800 -334.74071 -334.74071 -0.072420587 -0.1370115 0.046679823 -0.12693008 -334.74071 0 1181900 -334.74071 -334.74071 -0.0075930301 0.012051464 -0.017274875 -0.01755568 -334.74071 0 1181930 -334.74071 -334.74071 -0.0062659707 -0.011072341 0.0023856463 -0.010111217 -334.74071 0 Loop time of 18.1463 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 = -334.73940425 -334.740705479 -334.740705479 Force two-norm initial, final = 0.549649 1.82522e-05 Force max component initial, final = 0.474425 1.32157e-05 Final line search alpha, max atom move = 1 1.32157e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.406 | 16.406 | 16.406 | 0.0 | 90.41 Neigh | 0.61506 | 0.61506 | 0.61506 | 0.0 | 3.39 Comm | 0.43919 | 0.43919 | 0.43919 | 0.0 | 2.42 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.01 Other | | 0.6843 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46119 ave 46119 max 46119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46119 Ave neighs/atom = 397.578 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 : 1181930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181930 -334.78098 -334.78098 -37.830635 113.86574 10.099955 -237.4576 -334.78098 0 1182000 -334.78148 -334.78148 -1.2823409 -3.1946127 4.9797026 -5.6321125 -334.78148 0 1182100 -334.78149 -334.78149 -0.63502109 -1.1148777 -0.68720474 -0.10298081 -334.78149 0 1182200 -334.7815 -334.7815 -0.18002447 -0.2327399 -0.34627929 0.038945766 -334.7815 0 1182300 -334.7815 -334.7815 -0.0072480594 -0.0044788882 -0.053917149 0.036651858 -334.7815 0 1182400 -334.7815 -334.7815 -0.0021988413 -0.0017418925 -0.0030770065 -0.0017776249 -334.7815 0 1182497 -334.7815 -334.7815 5.4711286e-05 2.728963e-06 -4.5717046e-05 0.00020712194 -334.7815 0 Loop time of 16.3333 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.780984778 -334.781495904 -334.781495904 Force two-norm initial, final = 0.327501 2.6714e-07 Force max component initial, final = 0.283486 2.47294e-07 Final line search alpha, max atom move = 1 2.47294e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.24 | 15.24 | 15.24 | 0.0 | 93.31 Neigh | 0.26833 | 0.26833 | 0.26833 | 0.0 | 1.64 Comm | 0.24034 | 0.24034 | 0.24034 | 0.0 | 1.47 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.01 Other | | 0.5831 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46126 ave 46126 max 46126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46126 Ave neighs/atom = 397.638 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 : 1182497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182497 -334.79388 -334.79388 -15.596669 9.1222108 22.525072 -78.43729 -334.79388 0 1182500 -334.79391 -334.79391 -39.805113 -5.032751 -110.43717 -3.9454232 -334.79391 0 1182600 -334.79394 -334.79394 1.3419103 0.93775596 0.30096661 2.7870083 -334.79394 0 1182700 -334.79394 -334.79394 0.4121058 0.47034081 -0.72706911 1.4930457 -334.79394 0 1182800 -334.79394 -334.79394 0.4743166 0.23211209 0.78845395 0.40238376 -334.79394 0 1182900 -334.79394 -334.79394 0.1179686 0.17537573 0.025666597 0.15286348 -334.79394 0 1183000 -334.79394 -334.79394 0.0014707771 -0.0015250779 0.0039392194 0.0019981898 -334.79394 0 1183065 -334.79394 -334.79394 -0.00031419373 -0.00028861646 -0.00043417225 -0.00021979247 -334.79394 0 Loop time of 16.0853 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.793877591 -334.793943457 -334.793943457 Force two-norm initial, final = 0.103346 1.08986e-06 Force max component initial, final = 0.093636 5.18283e-07 Final line search alpha, max atom move = 1 5.18283e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.719 | 14.719 | 14.719 | 0.0 | 91.51 Neigh | 0.23558 | 0.23558 | 0.23558 | 0.0 | 1.46 Comm | 0.44511 | 0.44511 | 0.44511 | 0.0 | 2.77 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.0012097 | 0.0012097 | 0.0012097 | 0.0 | 0.01 Other | | 0.6843 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 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 : 1183065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183065 -334.77709 -334.77709 30.362587 -88.250307 58.906867 120.4312 -334.77709 0 1183100 -334.77721 -334.77721 -0.77502833 -1.7455671 2.5262044 -3.1057223 -334.77721 0 1183200 -334.77722 -334.77722 2.0069084 -0.34874027 4.0457109 2.3237545 -334.77722 0 1183300 -334.77722 -334.77722 -0.10510391 -0.12586903 0.29448563 -0.48392832 -334.77722 0 1183400 -334.77722 -334.77722 0.041081451 0.041598324 0.062600905 0.019045125 -334.77722 0 1183500 -334.77722 -334.77722 -0.0049976293 -0.0062540877 -0.0044619486 -0.0042768515 -334.77722 0 1183600 -334.77722 -334.77722 7.8671287e-06 -4.6010052e-05 7.8042224e-05 -8.4307856e-06 -334.77722 0 1183700 -334.77722 -334.77722 3.5083427e-07 6.6839766e-07 4.611285e-07 -7.7023351e-08 -334.77722 0 1183800 -334.77722 -334.77722 4.7492251e-10 7.79092e-10 -2.2486475e-09 2.894323e-09 -334.77722 0 1183876 -334.77722 -334.77722 -8.1594585e-09 -7.9637602e-09 -3.293437e-09 -1.3221178e-08 -334.77722 0 Loop time of 22.9393 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 = -334.777093835 -334.777216586 -334.777216586 Force two-norm initial, final = 0.196313 1.90302e-11 Force max component initial, final = 0.143764 1.57822e-11 Final line search alpha, max atom move = 1 1.57822e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.461 | 21.461 | 21.461 | 0.0 | 93.55 Neigh | 0.083761 | 0.083761 | 0.083761 | 0.0 | 0.37 Comm | 0.3832 | 0.3832 | 0.3832 | 0.0 | 1.67 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0017614 | 0.0017614 | 0.0017614 | 0.0 | 0.01 Other | | 1.01 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 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 : 1183876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183876 -334.73313 -334.73313 56.836278 -187.06964 76.525338 281.05313 -334.73313 0 1183900 -334.73371 -334.73371 -12.179324 16.618152 -20.839432 -32.316693 -334.73371 0 1184000 -334.73377 -334.73377 0.47031567 0.051210897 1.5664771 -0.20674094 -334.73377 0 1184100 -334.73377 -334.73377 1.4688447 1.8689263 2.1400564 0.39755145 -334.73377 0 1184200 -334.73377 -334.73377 0.32378383 0.1467062 0.62918601 0.19545927 -334.73377 0 1184300 -334.73377 -334.73377 -0.020348233 -0.033178153 -0.044161623 0.016295078 -334.73377 0 1184400 -334.73377 -334.73377 -0.0010926726 -0.0054491975 0.013522857 -0.011351678 -334.73377 0 1184431 -334.73377 -334.73377 0.0011895207 0.0034763827 0.0011892558 -0.0010970765 -334.73377 0 Loop time of 15.8777 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.733125501 -334.733771652 -334.733771652 Force two-norm initial, final = 0.425396 6.57419e-06 Force max component initial, final = 0.335519 4.15126e-06 Final line search alpha, max atom move = 1 4.15126e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.437 | 14.437 | 14.437 | 0.0 | 90.92 Neigh | 0.34029 | 0.34029 | 0.34029 | 0.0 | 2.14 Comm | 0.30019 | 0.30019 | 0.30019 | 0.0 | 1.89 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.0215 | 0.0215 | 0.0215 | 0.0 | 0.14 Other | | 0.7788 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46097 ave 46097 max 46097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46097 Ave neighs/atom = 397.388 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 : 1184431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184431 -334.66732 -334.66732 88.175629 -263.56579 94.70538 433.38729 -334.66732 0 1184500 -334.66871 -334.66871 -5.5862163 -8.0909812 -22.04171 13.374042 -334.66871 0 1184600 -334.66873 -334.66873 -1.1651823 -0.17426619 -0.6580826 -2.663198 -334.66873 0 1184700 -334.66873 -334.66873 0.11341791 -0.50777352 -0.30949165 1.1575189 -334.66873 0 1184800 -334.66873 -334.66873 0.28768156 -0.10687103 0.36041993 0.60949579 -334.66873 0 1184900 -334.66873 -334.66873 0.032443571 0.028301123 0.057832035 0.011197555 -334.66873 0 1185000 -334.66873 -334.66873 0.007557408 0.0021665202 0.019118994 0.0013867094 -334.66873 0 1185100 -334.66873 -334.66873 1.7933357e-05 3.1734981e-05 0.00011920217 -9.7137081e-05 -334.66873 0 1185177 -334.66873 -334.66873 -5.5273597e-06 -1.4977144e-05 -1.5033916e-05 1.3428981e-05 -334.66873 0 Loop time of 21.3708 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 = -334.667317314 -334.668727728 -334.668727728 Force two-norm initial, final = 0.634178 4.85256e-08 Force max component initial, final = 0.517419 1.79488e-08 Final line search alpha, max atom move = 1 1.79488e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.523 | 19.523 | 19.523 | 0.0 | 91.36 Neigh | 0.42119 | 0.42119 | 0.42119 | 0.0 | 1.97 Comm | 0.37712 | 0.37712 | 0.37712 | 0.0 | 1.76 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0016074 | 0.0016074 | 0.0016074 | 0.0 | 0.01 Other | | 1.047 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46093 ave 46093 max 46093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46093 Ave neighs/atom = 397.353 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 : 1185177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185177 -334.58691 -334.58691 111.15162 -311.72802 108.06653 537.11637 -334.58691 0 1185200 -334.5888 -334.5888 -2.4395409 -2.0630322 2.5740977 -7.8296882 -334.5888 0 1185300 -334.58902 -334.58902 -8.3581422 -10.615242 -3.086836 -11.372349 -334.58902 0 1185400 -334.58903 -334.58903 2.6068878 2.9417721 3.6837812 1.1951102 -334.58903 0 1185500 -334.58903 -334.58903 -0.36555097 -0.78613313 0.33170745 -0.64222724 -334.58903 0 1185600 -334.58903 -334.58903 -0.022572668 -0.011811425 -0.02804264 -0.027863939 -334.58903 0 1185700 -334.58903 -334.58903 0.00040692044 0.0022220332 0.00043551288 -0.0014367847 -334.58903 0 1185722 -334.58903 -334.58903 0.0035777928 0.0022046567 0.003467941 0.0050607806 -334.58903 0 Loop time of 15.9405 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 = -334.586913467 -334.589029364 -334.589029364 Force two-norm initial, final = 0.774999 8.02711e-06 Force max component initial, final = 0.641342 6.04184e-06 Final line search alpha, max atom move = 1 6.04184e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.193 | 14.193 | 14.193 | 0.0 | 89.04 Neigh | 0.60878 | 0.60878 | 0.60878 | 0.0 | 3.82 Comm | 0.24952 | 0.24952 | 0.24952 | 0.0 | 1.57 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.021598 | 0.021598 | 0.021598 | 0.0 | 0.14 Other | | 0.867 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46040 ave 46040 max 46040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46040 Ave neighs/atom = 396.897 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185722 -334.49948 -334.49948 118.15082 -338.62322 111.15191 581.92377 -334.49948 0 1185800 -334.50188 -334.50188 -3.2788405 8.249515 9.0459382 -27.131975 -334.50188 0 1185900 -334.50193 -334.50193 1.2699355 0.44603996 2.7000913 0.66367528 -334.50193 0 1186000 -334.50193 -334.50193 -0.0037181692 0.0099920715 0.0079126103 -0.02905919 -334.50193 0 1186098 -334.50193 -334.50193 -2.9376975e-05 -0.0007023211 0.00069662474 -8.2434559e-05 -334.50193 0 Loop time of 11.1568 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.499476319 -334.501927264 -334.501927264 Force two-norm initial, final = 0.839669 1.54057e-06 Force max component initial, final = 0.694959 8.39152e-07 Final line search alpha, max atom move = 1 8.39152e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8332 | 9.8332 | 9.8332 | 0.0 | 88.14 Neigh | 0.4908 | 0.4908 | 0.4908 | 0.0 | 4.40 Comm | 0.25612 | 0.25612 | 0.25612 | 0.0 | 2.30 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.01 Other | | 0.5758 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46002 ave 46002 max 46002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46002 Ave neighs/atom = 396.569 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186098 -334.41178 -334.41178 118.09852 -335.36195 100.3175 589.34001 -334.41178 0 1186100 -334.41205 -334.41205 92.513732 165.27381 98.402822 13.864564 -334.41205 0 1186200 -334.41423 -334.41423 2.4883123 1.2989713 4.5214338 1.6445319 -334.41423 0 1186300 -334.41424 -334.41424 -0.1902597 -0.46202728 0.34955928 -0.45831111 -334.41424 0 1186400 -334.41424 -334.41424 0.2438429 -0.10537531 0.44359342 0.39331058 -334.41424 0 1186500 -334.41424 -334.41424 -0.004716369 -0.027318169 0.0058658701 0.0073031922 -334.41424 0 1186600 -334.41424 -334.41424 -0.00015974858 -0.00075689247 0.00029871909 -2.1072347e-05 -334.41424 0 1186689 -334.41424 -334.41424 -2.6579225e-05 0.00010045735 -4.6901349e-05 -0.00013329368 -334.41424 0 Loop time of 17.02 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.411784915 -334.414238923 -334.414238923 Force two-norm initial, final = 0.843751 2.08298e-07 Force max component initial, final = 0.70394 1.59189e-07 Final line search alpha, max atom move = 1 1.59189e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.449 | 15.449 | 15.449 | 0.0 | 90.77 Neigh | 0.51294 | 0.51294 | 0.51294 | 0.0 | 3.01 Comm | 0.24306 | 0.24306 | 0.24306 | 0.0 | 1.43 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.017681 | 0.017681 | 0.017681 | 0.0 | 0.10 Other | | 0.7972 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45971 ave 45971 max 45971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45971 Ave neighs/atom = 396.302 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 : 1186689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186689 -334.32968 -334.32968 108.53567 -323.67698 91.472278 557.81173 -334.32968 0 1186700 -334.33135 -334.33135 -4.2916454 12.308156 -86.542917 61.359825 -334.33135 0 1186800 -334.33183 -334.33183 -2.2298758 6.4117393 -0.86355657 -12.23781 -334.33183 0 1186900 -334.33183 -334.33183 -0.023085266 0.10101983 0.11197798 -0.2822536 -334.33183 0 1187000 -334.33183 -334.33183 0.091927791 0.11408197 0.0099196496 0.15178175 -334.33183 0 1187100 -334.33183 -334.33183 -0.0004270865 0.00081291221 -0.0006114965 -0.0014826752 -334.33183 0 1187200 -334.33183 -334.33183 -1.6745632e-06 -1.8260807e-06 -1.7932936e-06 -1.4043153e-06 -334.33183 0 1187300 -334.33183 -334.33183 5.2639502e-08 1.5611008e-07 -6.1740638e-08 6.3549067e-08 -334.33183 0 1187400 -334.33183 -334.33183 -2.5641887e-09 -4.0353192e-09 -1.935161e-09 -1.722086e-09 -334.33183 0 1187477 -334.33183 -334.33183 -1.5416684e-11 -6.6982544e-11 3.221137e-10 -3.0138121e-10 -334.33183 0 Loop time of 22.5414 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 = -334.329680488 -334.331833292 -334.331833292 Force two-norm initial, final = 0.80139 1.48229e-12 Force max component initial, final = 0.666401 3.84838e-13 Final line search alpha, max atom move = 1 3.84838e-13 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.555 | 20.555 | 20.555 | 0.0 | 91.19 Neigh | 0.57726 | 0.57726 | 0.57726 | 0.0 | 2.56 Comm | 0.34573 | 0.34573 | 0.34573 | 0.0 | 1.53 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0017266 | 0.0017266 | 0.0017266 | 0.0 | 0.01 Other | | 1.062 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45942 ave 45942 max 45942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45942 Ave neighs/atom = 396.052 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187477 -334.25776 -334.25776 101.18435 -274.92186 85.752759 492.72214 -334.25776 0 1187500 -334.25926 -334.25926 -8.9188063 -25.772734 -2.3636074 1.3799226 -334.25926 0 1187600 -334.25942 -334.25942 9.4608706 13.211435 13.445719 1.7254583 -334.25942 0 1187700 -334.25942 -334.25942 -1.0537742 -2.4677958 -2.8788569 2.18533 -334.25942 0 1187800 -334.25942 -334.25942 -0.33503413 -0.60620559 0.7862647 -1.1851615 -334.25942 0 1187900 -334.25943 -334.25943 0.035968994 -0.0082422108 -0.096819546 0.21296874 -334.25943 0 1188000 -334.25943 -334.25943 -0.021989912 -0.056921108 -0.1204907 0.11144207 -334.25943 0 1188100 -334.25943 -334.25943 -0.00069323273 -0.00096383046 1.9966385e-05 -0.0011358341 -334.25943 0 1188200 -334.25943 -334.25943 -1.0495568e-05 -9.1676364e-05 -0.00010692611 0.00016711576 -334.25943 0 1188220 -334.25943 -334.25943 1.1705862e-06 5.3725216e-06 2.2968212e-06 -4.157584e-06 -334.25943 0 Loop time of 21.5086 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 = -334.25775785 -334.259425043 -334.259425043 Force two-norm initial, final = 0.702434 8.95928e-09 Force max component initial, final = 0.588741 6.42195e-09 Final line search alpha, max atom move = 1 6.42195e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.455 | 19.455 | 19.455 | 0.0 | 90.45 Neigh | 0.71287 | 0.71287 | 0.71287 | 0.0 | 3.31 Comm | 0.32199 | 0.32199 | 0.32199 | 0.0 | 1.50 Output | 0.016669 | 0.016669 | 0.016669 | 0.0 | 0.08 Modify | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.01 Other | | 1 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45916 ave 45916 max 45916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45916 Ave neighs/atom = 395.828 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 : 1188220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188220 -334.19947 -334.19947 70.08092 -245.41851 56.23916 399.42211 -334.19947 0 1188300 -334.20054 -334.20054 4.9495371 6.9653096 3.3427188 4.5405829 -334.20054 0 1188400 -334.20054 -334.20054 -0.50689095 -1.246459 -0.62169601 0.34748214 -334.20054 0 1188500 -334.20054 -334.20054 -0.63289275 -0.26858743 -1.0744875 -0.55560327 -334.20054 0 1188600 -334.20054 -334.20054 -0.031737815 0.0091650054 -0.051872798 -0.052505652 -334.20054 0 1188700 -334.20054 -334.20054 -0.0015351015 0.040953732 -0.017019983 -0.028539053 -334.20054 0 1188800 -334.20054 -334.20054 -0.0025029577 0.0029235899 -0.0031050615 -0.0073274014 -334.20054 0 1188900 -334.20054 -334.20054 -8.809804e-05 -4.5109648e-05 -6.7282639e-05 -0.00015190183 -334.20054 0 1189000 -334.20054 -334.20054 5.6373402e-08 4.9645406e-07 -4.0528707e-07 7.7953214e-08 -334.20054 0 1189100 -334.20054 -334.20054 -1.8993284e-08 -4.5854218e-08 2.469528e-08 -3.5820915e-08 -334.20054 0 1189185 -334.20054 -334.20054 5.4389101e-09 1.4169485e-08 1.2414646e-08 -1.0267401e-08 -334.20054 0 Loop time of 27.2742 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 = -334.19946566 -334.200544366 -334.200544366 Force two-norm initial, final = 0.580445 2.61163e-11 Force max component initial, final = 0.477339 1.69387e-11 Final line search alpha, max atom move = 1 1.69387e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.946 | 24.946 | 24.946 | 0.0 | 91.46 Neigh | 0.3578 | 0.3578 | 0.3578 | 0.0 | 1.31 Comm | 0.54048 | 0.54048 | 0.54048 | 0.0 | 1.98 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0021467 | 0.0021467 | 0.0021467 | 0.0 | 0.01 Other | | 1.427 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45904 ave 45904 max 45904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45904 Ave neighs/atom = 395.724 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 : 1189185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189185 -334.15716 -334.15716 63.02366 -164.31294 46.447614 306.93631 -334.15716 0 1189200 -334.15766 -334.15766 49.439286 -12.23997 27.45892 133.09891 -334.15766 0 1189300 -334.15774 -334.15774 -4.3709339 -4.6606371 -4.2092097 -4.242955 -334.15774 0 1189400 -334.15775 -334.15775 -2.2301917 -2.1195699 0.85648176 -5.4274869 -334.15775 0 1189500 -334.15775 -334.15775 -0.66362645 -0.10522765 -2.3920413 0.50638959 -334.15775 0 1189600 -334.15776 -334.15776 -0.20204052 -0.11113426 -0.18136611 -0.31362119 -334.15776 0 1189700 -334.15776 -334.15776 0.00068662938 0.0023043933 -0.0007675406 0.00052303539 -334.15776 0 1189748 -334.15776 -334.15776 0.00026323564 0.001020307 -0.0029280743 0.0026974742 -334.15776 0 Loop time of 16.0122 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 = -334.157156984 -334.157756011 -334.157756011 Force two-norm initial, final = 0.431375 5.61129e-06 Force max component initial, final = 0.366855 3.49986e-06 Final line search alpha, max atom move = 1 3.49986e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.901 | 14.901 | 14.901 | 0.0 | 93.06 Neigh | 0.32066 | 0.32066 | 0.32066 | 0.0 | 2.00 Comm | 0.16962 | 0.16962 | 0.16962 | 0.0 | 1.06 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 0.01 Other | | 0.6191 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45888 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45888 Ave neighs/atom = 395.586 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 : 1189748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189748 -334.1325 -334.1325 17.649669 -114.18153 15.888024 151.24251 -334.1325 0 1189800 -334.13268 -334.13268 2.7234019 4.4524133 0.4047521 3.3130402 -334.13268 0 1189900 -334.13268 -334.13268 0.027661128 0.5212823 -1.0477516 0.60945272 -334.13268 0 1190000 -334.13268 -334.13268 0.019714073 -0.024655623 -0.015638258 0.099436099 -334.13268 0 1190100 -334.13268 -334.13268 -0.030911569 0.022799843 0.057792298 -0.17332685 -334.13268 0 1190163 -334.13268 -334.13268 0.020994298 0.011446475 0.026564054 0.024972366 -334.13268 0 Loop time of 11.8474 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 = -334.132500208 -334.132682582 -334.132682582 Force two-norm initial, final = 0.23439 4.59535e-05 Force max component initial, final = 0.180787 3.17533e-05 Final line search alpha, max atom move = 1 3.17533e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 91.57 Neigh | 0.15393 | 0.15393 | 0.15393 | 0.0 | 1.30 Comm | 0.11235 | 0.11235 | 0.11235 | 0.0 | 0.95 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.01 Other | | 0.7315 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45920 ave 45920 max 45920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45920 Ave neighs/atom = 395.862 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190163 -334.12639 -334.12639 8.5416719 -28.161298 8.2761827 45.510131 -334.12639 0 1190200 -334.12641 -334.12641 -0.33673248 -1.3048581 -0.15027868 0.44493937 -334.12641 0 1190300 -334.12641 -334.12641 -0.44834821 -0.23116757 0.35385707 -1.4677341 -334.12641 0 1190400 -334.12642 -334.12642 0.23246096 -0.66144748 0.89321182 0.46561854 -334.12642 0 1190500 -334.12642 -334.12642 0.12181485 -0.047483781 0.13097009 0.28195823 -334.12642 0 1190600 -334.12642 -334.12642 -0.025260296 -0.027950521 -0.0272113 -0.020619066 -334.12642 0 1190683 -334.12642 -334.12642 0.0013203944 0.0005961406 0.00025314987 0.0031118928 -334.12642 0 Loop time of 14.6169 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 = -334.126391267 -334.12641534 -334.12641534 Force two-norm initial, final = 0.0674687 6.13006e-06 Force max component initial, final = 0.0544021 3.71987e-06 Final line search alpha, max atom move = 1 3.71987e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.713 | 13.713 | 13.713 | 0.0 | 93.82 Neigh | 0.011845 | 0.011845 | 0.011845 | 0.0 | 0.08 Comm | 0.16771 | 0.16771 | 0.16771 | 0.0 | 1.15 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.01 Other | | 0.7225 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45956 ave 45956 max 45956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45956 Ave neighs/atom = 396.172 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 : 1190683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190683 -334.13892 -334.13892 -34.503075 31.756458 -29.008644 -106.25704 -334.13892 0 1190700 -334.13898 -334.13898 5.2034805 7.4677874 -5.9383777 14.081032 -334.13898 0 1190800 -334.13899 -334.13899 1.0499487 -0.21882831 0.32289085 3.0457836 -334.13899 0 1190900 -334.13899 -334.13899 0.063954063 0.14466306 0.33503842 -0.28783929 -334.13899 0 1191000 -334.13899 -334.13899 0.11490559 0.082462346 0.28729055 -0.02503612 -334.13899 0 1191100 -334.13899 -334.13899 -0.0080228287 -0.013051645 0.0010829881 -0.012099829 -334.13899 0 1191129 -334.13899 -334.13899 -0.027864902 -0.032949468 -0.027718735 -0.022926502 -334.13899 0 Loop time of 12.8596 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 = -334.138922401 -334.138990985 -334.138990985 Force two-norm initial, final = 0.140853 6.45598e-05 Force max component initial, final = 0.12702 3.93848e-05 Final line search alpha, max atom move = 1 3.93848e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.756 | 11.756 | 11.756 | 0.0 | 91.42 Neigh | 0.34542 | 0.34542 | 0.34542 | 0.0 | 2.69 Comm | 0.15695 | 0.15695 | 0.15695 | 0.0 | 1.22 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.01 Other | | 0.6003 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45960 ave 45960 max 45960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45960 Ave neighs/atom = 396.207 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191129 -334.16971 -334.16971 -47.672192 117.75698 -34.992666 -225.78089 -334.16971 0 1191200 -334.17003 -334.17003 -2.7918818 -3.3663275 0.13241813 -5.1417362 -334.17003 0 1191300 -334.17004 -334.17004 0.85420344 -0.015062951 1.1259255 1.4517478 -334.17004 0 1191400 -334.17004 -334.17004 1.2909968 1.1293564 1.8820898 0.86154408 -334.17004 0 1191500 -334.17004 -334.17004 -0.56159641 -0.53501084 -0.6331341 -0.51664431 -334.17004 0 1191600 -334.17004 -334.17004 -0.027577458 -0.19611351 -0.078090062 0.1914712 -334.17004 0 1191700 -334.17004 -334.17004 -0.0012530793 -0.0009703983 -0.00074225894 -0.0020465806 -334.17004 0 1191800 -334.17004 -334.17004 7.925126e-05 0.0001193133 9.0862552e-05 2.757793e-05 -334.17004 0 1191900 -334.17004 -334.17004 -3.4610476e-07 3.4567599e-06 2.3453693e-07 -4.7296111e-06 -334.17004 0 1191987 -334.17004 -334.17004 4.3684931e-09 4.2851719e-09 -4.2094153e-10 9.2412489e-09 -334.17004 0 Loop time of 24.1979 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.169706243 -334.170037345 -334.170037345 Force two-norm initial, final = 0.315658 1.80037e-11 Force max component initial, final = 0.269885 1.10469e-11 Final line search alpha, max atom move = 1 1.10469e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.405 | 22.405 | 22.405 | 0.0 | 92.59 Neigh | 0.41198 | 0.41198 | 0.41198 | 0.0 | 1.70 Comm | 0.4406 | 0.4406 | 0.4406 | 0.0 | 1.82 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0019326 | 0.0019326 | 0.0019326 | 0.0 | 0.01 Other | | 0.9382 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45969 ave 45969 max 45969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45969 Ave neighs/atom = 396.284 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 : 1191987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191987 -334.21773 -334.21773 -66.064993 193.44061 -54.635117 -337.00047 -334.21773 0 1192000 -334.21833 -334.21833 -20.029338 -14.850201 -4.1662739 -41.071538 -334.21833 0 1192100 -334.21847 -334.21847 0.051158676 -1.9393132 1.1457769 0.94701231 -334.21847 0 1192200 -334.21848 -334.21848 -0.030307585 -0.003968048 -0.70550497 0.61855026 -334.21848 0 1192300 -334.21848 -334.21848 0.20914535 0.33893331 0.33744332 -0.04894058 -334.21848 0 1192400 -334.21848 -334.21848 -0.015955234 0.036420767 -0.081974556 -0.0023119128 -334.21848 0 1192500 -334.21848 -334.21848 -0.0005580517 -0.0014288326 0.00058130481 -0.00082662733 -334.21848 0 1192600 -334.21848 -334.21848 -0.00057404977 -0.0011636985 -0.0003417914 -0.00021665943 -334.21848 0 1192700 -334.21848 -334.21848 -8.7295147e-06 -1.8858877e-05 -1.8867077e-05 1.153741e-05 -334.21848 0 1192747 -334.21848 -334.21848 2.1434319e-05 -4.2849237e-05 -3.8807969e-05 0.00014596016 -334.21848 0 Loop time of 21.9138 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 = -334.217732226 -334.218479796 -334.218479796 Force two-norm initial, final = 0.481647 1.88632e-07 Force max component initial, final = 0.402795 1.7447e-07 Final line search alpha, max atom move = 1 1.7447e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.869 | 19.869 | 19.869 | 0.0 | 90.67 Neigh | 0.606 | 0.606 | 0.606 | 0.0 | 2.77 Comm | 0.44547 | 0.44547 | 0.44547 | 0.0 | 2.03 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.018008 | 0.018008 | 0.018008 | 0.0 | 0.08 Other | | 0.9746 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45990 ave 45990 max 45990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45990 Ave neighs/atom = 396.466 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192747 -334.28097 -334.28097 -84.738115 245.6087 -65.172501 -434.65055 -334.28097 0 1192800 -334.2822 -334.2822 -24.2878 -38.453233 -27.264359 -7.1458084 -334.2822 0 1192900 -334.28226 -334.28226 0.31965679 -0.0070684969 0.90464205 0.061396826 -334.28226 0 1193000 -334.28226 -334.28226 0.052162979 -0.025005984 -0.74606989 0.92756481 -334.28226 0 1193100 -334.28226 -334.28226 0.10257062 -1.2933117 0.51047404 1.0905495 -334.28226 0 1193200 -334.28226 -334.28226 0.0014948793 0.025317064 -0.01263544 -0.0081969868 -334.28226 0 1193300 -334.28226 -334.28226 -0.0037223769 -0.0029481985 -0.0035357132 -0.0046832189 -334.28226 0 1193400 -334.28226 -334.28226 -0.00055154807 -0.0058549847 0.0010028541 0.0031974864 -334.28226 0 1193500 -334.28226 -334.28226 4.08203e-06 -0.00013330225 4.2626841e-05 0.0001029215 -334.28226 0 1193600 -334.28226 -334.28226 -6.786063e-08 -1.0205236e-07 -7.3911332e-08 -2.7618195e-08 -334.28226 0 1193620 -334.28226 -334.28226 -2.2538017e-08 -2.9730063e-08 -7.8590631e-09 -3.0024924e-08 -334.28226 0 Loop time of 25.0295 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 = -334.28097494 -334.282258929 -334.282258929 Force two-norm initial, final = 0.618581 5.5244e-11 Force max component initial, final = 0.519453 3.58866e-11 Final line search alpha, max atom move = 1 3.58866e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.955 | 22.955 | 22.955 | 0.0 | 91.71 Neigh | 0.75422 | 0.75422 | 0.75422 | 0.0 | 3.01 Comm | 0.37601 | 0.37601 | 0.37601 | 0.0 | 1.50 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 0.01 Other | | 0.9418 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46025 ave 46025 max 46025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46025 Ave neighs/atom = 396.767 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193620 -334.35701 -334.35701 -98.718604 281.49171 -85.54629 -492.10123 -334.35701 0 1193700 -334.35876 -334.35876 -5.6589622 1.8529101 1.3832056 -20.213002 -334.35876 0 1193800 -334.35878 -334.35878 -0.022998462 0.11565386 -0.21752139 0.032872144 -334.35878 0 1193900 -334.35878 -334.35878 0.010258875 0.0092617863 0.009353619 0.01216122 -334.35878 0 1194000 -334.35878 -334.35878 -1.2338596e-05 4.8608316e-05 9.3143299e-06 -9.4938434e-05 -334.35878 0 1194100 -334.35878 -334.35878 9.8681022e-07 1.1769996e-06 8.6167697e-07 9.2175406e-07 -334.35878 0 1194200 -334.35878 -334.35878 4.3709438e-10 2.0291061e-09 -5.0192207e-09 4.3013977e-09 -334.35878 0 1194234 -334.35878 -334.35878 -9.9354718e-10 -4.2487881e-09 4.5954086e-10 8.0860574e-10 -334.35878 0 Loop time of 17.7419 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 = -334.35700904 -334.358782221 -334.358782221 Force two-norm initial, final = 0.705882 6.79165e-12 Force max component initial, final = 0.588025 5.07498e-12 Final line search alpha, max atom move = 1 5.07498e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.965 | 15.965 | 15.965 | 0.0 | 89.99 Neigh | 0.64699 | 0.64699 | 0.64699 | 0.0 | 3.65 Comm | 0.33158 | 0.33158 | 0.33158 | 0.0 | 1.87 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.017568 | 0.017568 | 0.017568 | 0.0 | 0.10 Other | | 0.7804 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46037 ave 46037 max 46037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46037 Ave neighs/atom = 396.871 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194234 -334.4416 -334.4416 -104.95175 322.08725 -91.531609 -545.41091 -334.4416 0 1194300 -334.44374 -334.44374 32.181578 32.059038 65.931828 -1.4461329 -334.44374 0 1194400 -334.4438 -334.4438 1.4904357 -1.3709999 2.6836859 3.1586211 -334.4438 0 1194500 -334.4438 -334.4438 -0.62863776 -0.34968636 -0.56438245 -0.97184449 -334.4438 0 1194600 -334.4438 -334.4438 -0.26989656 -0.34712607 -0.27171222 -0.19085141 -334.4438 0 1194700 -334.4438 -334.4438 0.013459166 0.033353526 0.010586013 -0.0035620423 -334.4438 0 1194800 -334.4438 -334.4438 0.012177222 0.0040923862 0.02175334 0.010685941 -334.4438 0 1194900 -334.4438 -334.4438 0.0017991046 0.0015903883 0.0025281769 0.0012787487 -334.4438 0 1195000 -334.4438 -334.4438 0.0001747461 0.00021224826 0.00021791938 9.407067e-05 -334.4438 0 1195030 -334.4438 -334.4438 5.1021445e-08 1.1288391e-07 -1.5746441e-07 1.9764484e-07 -334.4438 0 Loop time of 23.195 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 = -334.441595356 -334.443802027 -334.443802027 Force two-norm initial, final = 0.787328 3.38887e-10 Force max component initial, final = 0.651621 2.36168e-10 Final line search alpha, max atom move = 1 2.36168e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.976 | 20.976 | 20.976 | 0.0 | 90.43 Neigh | 0.76382 | 0.76382 | 0.76382 | 0.0 | 3.29 Comm | 0.32043 | 0.32043 | 0.32043 | 0.0 | 1.38 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0017812 | 0.0017812 | 0.0017812 | 0.0 | 0.01 Other | | 1.133 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46089 ave 46089 max 46089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46089 Ave neighs/atom = 397.319 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 : 1195030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195030 -334.52991 -334.52991 -105.15503 335.07788 -96.253209 -554.28976 -334.52991 0 1195100 -334.53221 -334.53221 15.173892 11.875704 15.889859 17.756112 -334.53221 0 1195200 -334.53227 -334.53227 -1.2658421 -2.2092949 -0.27915837 -1.309073 -334.53227 0 1195300 -334.53227 -334.53227 0.51608123 0.63792286 0.43259521 0.47772563 -334.53227 0 1195400 -334.53227 -334.53227 0.0012949979 -0.00091055601 0.0031505652 0.0016449845 -334.53227 0 1195500 -334.53227 -334.53227 8.0738481e-05 1.6166082e-06 0.00018448835 5.6110484e-05 -334.53227 0 1195600 -334.53227 -334.53227 7.021111e-06 7.4428912e-06 7.9229281e-06 5.6975137e-06 -334.53227 0 1195700 -334.53227 -334.53227 -3.1986958e-09 -2.8190465e-09 -4.6324288e-09 -2.1446122e-09 -334.53227 0 1195779 -334.53227 -334.53227 3.1291578e-10 3.8445336e-09 -1.5381269e-09 -1.3676594e-09 -334.53227 0 Loop time of 21.6494 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 = -334.529906075 -334.53227359 -334.53227359 Force two-norm initial, final = 0.805925 5.58307e-12 Force max component initial, final = 0.662113 4.59021e-12 Final line search alpha, max atom move = 1 4.59021e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.487 | 19.487 | 19.487 | 0.0 | 90.01 Neigh | 0.74762 | 0.74762 | 0.74762 | 0.0 | 3.45 Comm | 0.36796 | 0.36796 | 0.36796 | 0.0 | 1.70 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0015914 | 0.0015914 | 0.0015914 | 0.0 | 0.01 Other | | 1.045 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46125 ave 46125 max 46125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46125 Ave neighs/atom = 397.629 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 : 1195779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195779 -334.61547 -334.61547 -103.9977 325.03817 -98.408999 -538.62228 -334.61547 0 1195800 -334.61739 -334.61739 -71.404076 -118.5403 -25.13521 -70.536716 -334.61739 0 1195900 -334.61773 -334.61773 0.23442277 1.1272422 0.10966694 -0.53364081 -334.61773 0 1196000 -334.61773 -334.61773 -1.7562061 -2.7209781 -0.78734698 -1.7602932 -334.61773 0 1196100 -334.61773 -334.61773 -0.99725605 -1.5565693 -0.64452744 -0.79067142 -334.61773 0 1196200 -334.61773 -334.61773 0.027259064 0.0046055586 0.039662804 0.037508829 -334.61773 0 1196288 -334.61773 -334.61773 0.0021051252 0.011452598 -0.0092364336 0.0040992112 -334.61773 0 Loop time of 14.937 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.615465428 -334.617734867 -334.617734867 Force two-norm initial, final = 0.78329 2.49279e-05 Force max component initial, final = 0.64329 1.36715e-05 Final line search alpha, max atom move = 1 1.36715e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.48 | 13.48 | 13.48 | 0.0 | 90.25 Neigh | 0.61929 | 0.61929 | 0.61929 | 0.0 | 4.15 Comm | 0.16019 | 0.16019 | 0.16019 | 0.0 | 1.07 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.01 Other | | 0.6761 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46158 ave 46158 max 46158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46158 Ave neighs/atom = 397.914 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 : 1196288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196288 -334.69148 -334.69148 -93.348668 298.5579 -93.907466 -484.69644 -334.69148 0 1196300 -334.6929 -334.6929 -18.386837 -16.252686 -37.893575 -1.0142485 -334.6929 0 1196400 -334.69328 -334.69328 -1.3567838 5.4521134 -0.485127 -9.0373378 -334.69328 0 1196500 -334.69328 -334.69328 1.02253 0.33437017 0.61527051 2.1179494 -334.69328 0 1196600 -334.69328 -334.69328 -0.34294808 -1.638841 -0.51192335 1.1219201 -334.69328 0 1196700 -334.69328 -334.69328 -0.022273605 0.15401621 -0.18790672 -0.032930311 -334.69328 0 1196800 -334.69328 -334.69328 -0.030874841 -0.037750691 -0.043903148 -0.010970684 -334.69328 0 1196900 -334.69328 -334.69328 -0.00023917714 -0.00018932553 -0.0004206363 -0.00010756959 -334.69328 0 1197000 -334.69328 -334.69328 -7.3105364e-09 1.3793161e-07 -1.7263525e-07 1.2772026e-08 -334.69328 0 1197100 -334.69328 -334.69328 -2.1588981e-08 -3.4063123e-07 2.1323115e-07 6.2633136e-08 -334.69328 0 1197115 -334.69328 -334.69328 4.172529e-08 -7.7760802e-08 -1.1677348e-08 2.1461402e-07 -334.69328 0 Loop time of 23.794 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 = -334.691475649 -334.693278737 -334.693278737 Force two-norm initial, final = 0.708711 2.74631e-10 Force max component initial, final = 0.578787 2.56317e-10 Final line search alpha, max atom move = 1 2.56317e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.776 | 21.776 | 21.776 | 0.0 | 91.52 Neigh | 0.44503 | 0.44503 | 0.44503 | 0.0 | 1.87 Comm | 0.45844 | 0.45844 | 0.45844 | 0.0 | 1.93 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0017343 | 0.0017343 | 0.0017343 | 0.0 | 0.01 Other | | 1.112 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46162 ave 46162 max 46162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46162 Ave neighs/atom = 397.948 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 : 1197115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197115 -334.7504 -334.7504 -77.317214 231.10681 -83.393019 -379.66543 -334.7504 0 1197200 -334.75152 -334.75152 3.2060674 11.457419 -7.5554508 5.7162341 -334.75152 0 1197300 -334.75153 -334.75153 0.024152477 1.9417035 1.6844367 -3.5536827 -334.75153 0 1197400 -334.75153 -334.75153 0.00040817371 -0.0033213349 -0.015106598 0.019652454 -334.75153 0 1197500 -334.75153 -334.75153 0.0037179584 0.0042898356 0.0038511208 0.003012919 -334.75153 0 1197600 -334.75153 -334.75153 6.5644548e-06 9.3964446e-06 1.0683167e-05 -3.8624686e-07 -334.75153 0 1197657 -334.75153 -334.75153 7.304346e-08 -9.9051186e-09 7.9632811e-08 1.4940269e-07 -334.75153 0 Loop time of 15.5438 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.750395113 -334.751527837 -334.751527837 Force two-norm initial, final = 0.555322 3.25277e-10 Force max component initial, final = 0.453303 1.78403e-10 Final line search alpha, max atom move = 1 1.78403e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.59 | 14.59 | 14.59 | 0.0 | 93.87 Neigh | 0.25153 | 0.25153 | 0.25153 | 0.0 | 1.62 Comm | 0.25402 | 0.25402 | 0.25402 | 0.0 | 1.63 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.01 Other | | 0.4465 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46167 ave 46167 max 46167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46167 Ave neighs/atom = 397.991 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 : 1197657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197657 -334.78572 -334.78572 -35.170405 163.98398 -61.686836 -207.80836 -334.78572 0 1197700 -334.78609 -334.78609 6.6007731 12.04206 10.068751 -2.3084914 -334.78609 0 1197800 -334.78611 -334.78611 -1.4140755 -3.2742882 -0.7032072 -0.26473113 -334.78611 0 1197900 -334.78611 -334.78611 -0.7887632 -2.9457846 1.3650281 -0.78553309 -334.78611 0 1198000 -334.78611 -334.78611 0.3335293 0.043152698 0.36011941 0.59731578 -334.78611 0 1198100 -334.78611 -334.78611 -0.0079276123 -0.028660525 0.028069975 -0.023192287 -334.78611 0 1198200 -334.78611 -334.78611 -2.4884858e-06 0.00069146955 0.00090047583 -0.0015994108 -334.78611 0 1198300 -334.78611 -334.78611 2.586361e-06 6.5716953e-05 -6.0143941e-06 -5.1943476e-05 -334.78611 0 1198400 -334.78611 -334.78611 7.1767662e-07 -1.8056328e-07 1.7513826e-07 2.1584549e-06 -334.78611 0 1198480 -334.78611 -334.78611 2.2882247e-09 -3.6857551e-08 5.0990571e-08 -7.2683461e-09 -334.78611 0 Loop time of 23.7195 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 = -334.785720544 -334.786112059 -334.786112059 Force two-norm initial, final = 0.333728 7.59423e-11 Force max component initial, final = 0.248083 6.08753e-11 Final line search alpha, max atom move = 1 6.08753e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.339 | 22.339 | 22.339 | 0.0 | 94.18 Neigh | 0.29105 | 0.29105 | 0.29105 | 0.0 | 1.23 Comm | 0.40797 | 0.40797 | 0.40797 | 0.0 | 1.72 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0222 | 0.0222 | 0.0222 | 0.0 | 0.09 Other | | 0.659 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 397.69 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 : 1198480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198480 -334.79263 -334.79263 -9.8255431 54.515102 -41.209528 -42.782203 -334.79263 0 1198500 -334.79266 -334.79266 -8.3043365 -6.8104773 -7.340277 -10.762255 -334.79266 0 1198600 -334.79267 -334.79267 1.9253289 1.291638 1.1165362 3.3678124 -334.79267 0 1198700 -334.79267 -334.79267 -0.26303156 0.18646272 0.044135995 -1.0196934 -334.79267 0 1198800 -334.79267 -334.79267 -0.0035803686 -0.038985508 -0.062900013 0.091144415 -334.79267 0 1198900 -334.79267 -334.79267 0.0052724622 -0.02896777 0.023478199 0.021306957 -334.79267 0 1199000 -334.79267 -334.79267 2.7840029e-05 4.406913e-05 7.0346925e-06 3.2416263e-05 -334.79267 0 1199070 -334.79267 -334.79267 3.137672e-05 1.7146039e-05 -3.2211174e-06 8.020524e-05 -334.79267 0 Loop time of 16.8786 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 = -334.792631562 -334.79266763 -334.79266763 Force two-norm initial, final = 0.0990401 9.88254e-08 Force max component initial, final = 0.0650772 9.57461e-08 Final line search alpha, max atom move = 1 9.57461e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.376 | 15.376 | 15.376 | 0.0 | 91.09 Neigh | 0.15484 | 0.15484 | 0.15484 | 0.0 | 0.92 Comm | 0.30554 | 0.30554 | 0.30554 | 0.0 | 1.81 Output | 0.020648 | 0.020648 | 0.020648 | 0.0 | 0.12 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.01 Other | | 1.021 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46150 ave 46150 max 46150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46150 Ave neighs/atom = 397.845 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199070 -334.76978 -334.76978 29.449498 -47.930364 -12.494743 148.7736 -334.76978 0 1199100 -334.76995 -334.76995 9.0439915 -14.209717 31.964024 9.3776671 -334.76995 0 1199200 -334.76996 -334.76996 0.56498531 -1.5237639 1.7396823 1.4790375 -334.76996 0 1199300 -334.76996 -334.76996 0.30317557 0.25000363 0.55004193 0.10948114 -334.76996 0 1199400 -334.76996 -334.76996 0.20698114 0.5417592 -0.31898431 0.39816853 -334.76996 0 1199500 -334.76996 -334.76996 -0.18301884 -0.30349123 -0.075930084 -0.16963521 -334.76996 0 1199600 -334.76996 -334.76996 -0.067608573 -0.057332747 -0.031444012 -0.11404896 -334.76996 0 1199700 -334.76996 -334.76996 -0.0023038874 -0.00070891334 -0.0045216429 -0.0016811061 -334.76996 0 1199800 -334.76996 -334.76996 -0.00021128398 -0.00015960205 6.1893695e-05 -0.00053614358 -334.76996 0 1199900 -334.76996 -334.76996 -3.481267e-08 -3.6134054e-08 -2.3466363e-08 -4.4837593e-08 -334.76996 0 1200000 -334.76996 -334.76996 2.2916417e-09 2.340552e-09 2.1760332e-08 -1.7225959e-08 -334.76996 0 1200065 -334.76996 -334.76996 5.370714e-10 2.2513048e-09 4.8305639e-10 -1.123147e-09 -334.76996 0 Loop time of 28.3013 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 = -334.769775138 -334.76996447 -334.76996447 Force two-norm initial, final = 0.195038 3.42138e-12 Force max component initial, final = 0.177596 2.68771e-12 Final line search alpha, max atom move = 1 2.68771e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.874 | 25.874 | 25.874 | 0.0 | 91.42 Neigh | 0.20049 | 0.20049 | 0.20049 | 0.0 | 0.71 Comm | 0.71744 | 0.71744 | 0.71744 | 0.0 | 2.54 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.00 Modify | 0.0021915 | 0.0021915 | 0.0021915 | 0.0 | 0.01 Other | | 1.507 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200065 -334.71921 -334.71921 75.649458 -132.75703 23.173954 336.53145 -334.71921 0 1200100 -334.71999 -334.71999 -2.2022292 -4.2323962 -3.0633004 0.6890089 -334.71999 0 1200200 -334.72005 -334.72005 -2.7804004 -2.514354 -1.3087259 -4.5181212 -334.72005 0 1200300 -334.72005 -334.72005 -0.64340241 -0.84240633 -0.74655512 -0.34124577 -334.72005 0 1200400 -334.72005 -334.72005 -0.83430616 -1.1471743 -1.0556626 -0.3000816 -334.72005 0 1200500 -334.72005 -334.72005 0.15333527 -0.052833473 0.3038831 0.20895619 -334.72005 0 1200600 -334.72005 -334.72005 0.012361967 -0.066811221 0.098460296 0.0054368245 -334.72005 0 1200700 -334.72005 -334.72005 0.0039808132 0.006784523 0.0056290576 -0.00047114112 -334.72005 0 1200769 -334.72005 -334.72005 -0.0054054458 0.0073834936 -0.03646197 0.012862139 -334.72005 0 Loop time of 20.3206 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 = -334.719209597 -334.72004926 -334.72004926 Force two-norm initial, final = 0.44799 4.72318e-05 Force max component initial, final = 0.401745 4.35299e-05 Final line search alpha, max atom move = 1 4.35299e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.917 | 18.917 | 18.917 | 0.0 | 93.09 Neigh | 0.29889 | 0.29889 | 0.29889 | 0.0 | 1.47 Comm | 0.175 | 0.175 | 0.175 | 0.0 | 0.86 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0015545 | 0.0015545 | 0.0015545 | 0.0 | 0.01 Other | | 0.9279 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46123 ave 46123 max 46123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46123 Ave neighs/atom = 397.612 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 : 1200769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200769 -334.64616 -334.64616 99.251761 -225.70544 44.147766 479.31295 -334.64616 0 1200800 -334.64775 -334.64775 3.2595978 10.138475 8.5824237 -8.9421049 -334.64775 0 1200900 -334.64788 -334.64788 -1.5924448 0.072698777 -1.0869484 -3.7630849 -334.64788 0 1201000 -334.64789 -334.64789 1.7454142 1.3002078 1.0747239 2.8613108 -334.64789 0 1201100 -334.64789 -334.64789 -0.27725699 0.56998605 -0.83544291 -0.5663141 -334.64789 0 1201200 -334.64789 -334.64789 0.004288024 0.0056498964 0.0057236715 0.0014905042 -334.64789 0 1201211 -334.64789 -334.64789 -0.0095006647 -0.015688554 -0.0086631113 -0.0041503286 -334.64789 0 Loop time of 12.941 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.646157677 -334.647886108 -334.647886108 Force two-norm initial, final = 0.656295 2.51747e-05 Force max component initial, final = 0.572255 1.8738e-05 Final line search alpha, max atom move = 1 1.8738e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.703 | 11.703 | 11.703 | 0.0 | 90.43 Neigh | 0.32822 | 0.32822 | 0.32822 | 0.0 | 2.54 Comm | 0.21963 | 0.21963 | 0.21963 | 0.0 | 1.70 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.01 Other | | 0.689 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46094 ave 46094 max 46094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46094 Ave neighs/atom = 397.362 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201211 -334.55774 -334.55774 118.22841 -281.48917 54.579259 581.59513 -334.55774 0 1201300 -334.56019 -334.56019 2.6050551 6.5590671 2.3693112 -1.1132131 -334.56019 0 1201400 -334.56022 -334.56022 1.17759 3.0899011 1.0080551 -0.56518614 -334.56022 0 1201500 -334.56022 -334.56022 1.6591972 2.3440961 1.6180632 1.0154322 -334.56022 0 1201600 -334.56022 -334.56022 -0.0017189942 -0.05944838 -0.0071371114 0.061428508 -334.56022 0 1201700 -334.56022 -334.56022 0.018695479 -0.024290121 0.22741332 -0.14703676 -334.56022 0 1201800 -334.56022 -334.56022 0.025230235 0.089265288 0.0085896511 -0.022164235 -334.56022 0 1201900 -334.56022 -334.56022 0.021188913 0.018082163 0.051011007 -0.0055264318 -334.56022 0 1202000 -334.56022 -334.56022 6.4303622e-05 4.0653465e-05 7.0797018e-05 8.1460382e-05 -334.56022 0 1202100 -334.56022 -334.56022 4.2717017e-06 1.1375302e-05 -4.2455077e-06 5.6853106e-06 -334.56022 0 1202200 -334.56022 -334.56022 -2.4375534e-09 -7.8456252e-10 -3.4242824e-09 -3.1038152e-09 -334.56022 0 1202203 -334.56022 -334.56022 6.4804876e-09 3.630253e-09 1.4592105e-08 1.2191053e-09 -334.56022 0 Loop time of 28.5992 on 1 procs for 992 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.557743607 -334.560219461 -334.560219461 Force two-norm initial, final = 0.80056 1.99832e-11 Force max component initial, final = 0.694476 1.74255e-11 Final line search alpha, max atom move = 1 1.74255e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.869 | 25.869 | 25.869 | 0.0 | 90.45 Neigh | 0.90563 | 0.90563 | 0.90563 | 0.0 | 3.17 Comm | 0.54727 | 0.54727 | 0.54727 | 0.0 | 1.91 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.022641 | 0.022641 | 0.022641 | 0.0 | 0.08 Other | | 1.254 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46052 ave 46052 max 46052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46052 Ave neighs/atom = 397 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 : 1202203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202203 -334.46149 -334.46149 127.99341 -329.46761 65.314648 648.13318 -334.46149 0 1202300 -334.46443 -334.46443 -0.21841225 0.33305012 0.85556712 -1.843854 -334.46443 0 1202400 -334.46444 -334.46444 0.36653235 -0.30560592 0.075147154 1.3300558 -334.46444 0 1202500 -334.46444 -334.46444 -0.12004614 -0.26259304 -0.32358091 0.22603555 -334.46444 0 1202600 -334.46444 -334.46444 -0.075558902 -0.68694305 0.43833796 0.021928383 -334.46444 0 1202700 -334.46444 -334.46444 -0.15584461 -0.26310617 -0.25752467 0.053097017 -334.46444 0 1202800 -334.46444 -334.46444 -0.016748254 0.0039883935 0.010541227 -0.064774383 -334.46444 0 1202896 -334.46444 -334.46444 -0.0055986426 -0.0086592649 -0.010623158 0.0024864955 -334.46444 0 Loop time of 20.0632 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.461489783 -334.464443513 -334.464443513 Force two-norm initial, final = 0.899997 1.80185e-05 Force max component initial, final = 0.774066 1.26882e-05 Final line search alpha, max atom move = 1 1.26882e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.799 | 17.799 | 17.799 | 0.0 | 88.72 Neigh | 0.74394 | 0.74394 | 0.74394 | 0.0 | 3.71 Comm | 0.4407 | 0.4407 | 0.4407 | 0.0 | 2.20 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.021903 | 0.021903 | 0.021903 | 0.0 | 0.11 Other | | 1.057 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45998 ave 45998 max 45998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45998 Ave neighs/atom = 396.534 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 : 1202896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202896 -334.52008 -334.52008 -69.188664 9.4384036 142.91179 -359.91619 -334.52008 0 1202900 -334.52066 -334.52066 182.98741 236.72442 178.11634 134.12146 -334.52066 0 1203000 -334.521 -334.521 -13.766663 -4.2152229 -36.792293 -0.29247479 -334.521 0 1203100 -334.52103 -334.52103 -2.0241628 -2.1761279 -3.6826806 -0.21367991 -334.52103 0 1203200 -334.52103 -334.52103 -0.68540491 -0.74203202 -0.56567952 -0.7485032 -334.52103 0 1203300 -334.52103 -334.52103 -0.099220238 -0.078456475 -0.13191432 -0.087289922 -334.52103 0 1203400 -334.52103 -334.52103 -0.21966659 -0.32078987 -0.20961064 -0.12859924 -334.52103 0 1203500 -334.52103 -334.52103 0.0067443465 -0.0098706119 -0.047330036 0.077433688 -334.52103 0 1203572 -334.52103 -334.52103 -0.0006888646 0.017467065 0.010193766 -0.029727425 -334.52103 0 Loop time of 20.4051 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 = -334.5200788 -334.521030297 -334.521030297 Force two-norm initial, final = 0.479189 4.31676e-05 Force max component initial, final = 0.429935 3.55143e-05 Final line search alpha, max atom move = 1 3.55143e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.566 | 17.566 | 17.566 | 0.0 | 86.08 Neigh | 1.554 | 1.554 | 1.554 | 0.0 | 7.62 Comm | 0.36171 | 0.36171 | 0.36171 | 0.0 | 1.77 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.017862 | 0.017862 | 0.017862 | 0.0 | 0.09 Other | | 0.9057 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46038 ave 46038 max 46038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46038 Ave neighs/atom = 396.879 Neighbor list builds = 157 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 : 1203572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203572 -334.42752 -334.42752 120.28434 -345.90323 97.103752 609.65251 -334.42752 0 1203600 -334.42998 -334.42998 -2.9383831 1.7835643 -5.6066354 -4.9920781 -334.42998 0 1203700 -334.43013 -334.43013 5.5920857 -2.9553456 17.253968 2.4776342 -334.43013 0 1203800 -334.43015 -334.43015 1.5222503 2.8052261 7.9403582 -6.1788335 -334.43015 0 1203900 -334.43016 -334.43016 2.4939458 1.4236011 2.9087855 3.1494507 -334.43016 0 1204000 -334.43016 -334.43016 -0.55665631 0.1326854 0.6055158 -2.4081701 -334.43016 0 1204100 -334.43016 -334.43016 -0.0011640678 0.11214204 0.05870515 -0.1743394 -334.43016 0 1204200 -334.43016 -334.43016 -0.005352914 0.19045029 -0.070570687 -0.13593835 -334.43016 0 1204300 -334.43016 -334.43016 0.00036030351 0.0057306624 2.8683087e-05 -0.004678435 -334.43016 0 1204322 -334.43016 -334.43016 0.00032609016 0.0045995343 -0.0028715286 -0.0007497352 -334.43016 0 Loop time of 21.6831 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 = -334.427522284 -334.430162455 -334.430162455 Force two-norm initial, final = 0.871244 6.57118e-06 Force max component initial, final = 0.728173 5.4964e-06 Final line search alpha, max atom move = 1 5.4964e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.32 | 19.32 | 19.32 | 0.0 | 89.10 Neigh | 0.91123 | 0.91123 | 0.91123 | 0.0 | 4.20 Comm | 0.32825 | 0.32825 | 0.32825 | 0.0 | 1.51 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.01 Other | | 1.122 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45998 ave 45998 max 45998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45998 Ave neighs/atom = 396.534 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 : 1204322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204322 -334.34013 -334.34013 116.77544 -329.22854 86.096355 593.4585 -334.34013 0 1204400 -334.34254 -334.34254 -1.4074909 -0.62039979 -10.80678 7.2047073 -334.34254 0 1204500 -334.34257 -334.34257 -1.6079513 -1.1293706 -6.9722361 3.2777527 -334.34257 0 1204600 -334.34257 -334.34257 1.9959376 1.3771103 1.0101186 3.6005838 -334.34257 0 1204700 -334.34257 -334.34257 0.25889451 0.47585194 -0.90617512 1.2070067 -334.34257 0 1204800 -334.34257 -334.34257 0.088682114 -0.004699039 0.26526206 0.0054833177 -334.34257 0 1204900 -334.34257 -334.34257 -0.023107041 -0.046718607 -0.069262384 0.046659869 -334.34257 0 1205000 -334.34257 -334.34257 -0.042950529 -0.037236565 -0.059180732 -0.03243429 -334.34257 0 1205100 -334.34257 -334.34257 -0.00033975904 -0.0014073891 0.00020747009 0.0001806419 -334.34257 0 1205112 -334.34257 -334.34257 -0.00013790769 -0.00042679473 -0.00044721792 0.00046028958 -334.34257 0 Loop time of 23.0082 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 = -334.340134118 -334.342574364 -334.342574364 Force two-norm initial, final = 0.842355 1.72803e-06 Force max component initial, final = 0.70896 5.49792e-07 Final line search alpha, max atom move = 1 5.49792e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.868 | 20.868 | 20.868 | 0.0 | 90.70 Neigh | 0.66163 | 0.66163 | 0.66163 | 0.0 | 2.88 Comm | 0.60484 | 0.60484 | 0.60484 | 0.0 | 2.63 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.001781 | 0.001781 | 0.001781 | 0.0 | 0.01 Other | | 0.8715 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45941 ave 45941 max 45941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45941 Ave neighs/atom = 396.043 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 : 1205112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205112 -334.26135 -334.26135 111.70746 -291.52357 84.851369 541.79459 -334.26135 0 1205200 -334.2633 -334.2633 16.107145 28.970193 22.126108 -2.7748658 -334.2633 0 1205300 -334.26334 -334.26334 1.7962602 1.5909691 2.5970734 1.2007381 -334.26334 0 1205400 -334.26334 -334.26334 0.43527283 1.0917696 0.048149478 0.16589939 -334.26334 0 1205500 -334.26335 -334.26335 0.30861287 -0.23501644 0.5276891 0.63316596 -334.26335 0 1205600 -334.26335 -334.26335 0.04418414 0.10256541 -0.014164694 0.044151705 -334.26335 0 1205700 -334.26335 -334.26335 0.037569655 -0.012940126 0.036363891 0.0892852 -334.26335 0 1205800 -334.26335 -334.26335 0.0060603335 0.0078324547 -0.0041203986 0.014468944 -334.26335 0 1205900 -334.26335 -334.26335 1.1388871e-06 2.5698301e-06 -3.237394e-06 4.0842251e-06 -334.26335 0 1205929 -334.26335 -334.26335 2.7597218e-07 3.6054538e-06 1.0015136e-06 -3.7790508e-06 -334.26335 0 Loop time of 23.5608 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 = -334.261353211 -334.263345218 -334.263345218 Force two-norm initial, final = 0.764778 6.81802e-08 Force max component initial, final = 0.647361 1.41826e-08 Final line search alpha, max atom move = 1 1.41826e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.446 | 21.446 | 21.446 | 0.0 | 91.03 Neigh | 0.67442 | 0.67442 | 0.67442 | 0.0 | 2.86 Comm | 0.43892 | 0.43892 | 0.43892 | 0.0 | 1.86 Output | 0.020756 | 0.020756 | 0.020756 | 0.0 | 0.09 Modify | 0.022156 | 0.022156 | 0.022156 | 0.0 | 0.09 Other | | 0.9582 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45921 ave 45921 max 45921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45921 Ave neighs/atom = 395.871 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 : 1205929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205929 -334.19508 -334.19508 90.779413 -256.08965 58.030301 470.39759 -334.19508 0 1206000 -334.19649 -334.19649 -4.0215847 -5.3483586 -1.5317902 -5.1846053 -334.19649 0 1206100 -334.19651 -334.19651 0.12732356 2.442763 1.7416201 -3.8024125 -334.19651 0 1206200 -334.19651 -334.19651 0.4250776 -0.61209998 -0.99564524 2.882978 -334.19651 0 1206300 -334.19651 -334.19651 -1.1353503 -1.1762935 -0.88609355 -1.343664 -334.19651 0 1206329 -334.19651 -334.19651 -0.0092252169 -0.03050536 -0.028302564 0.031132273 -334.19651 0 Loop time of 11.5881 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 = -334.195079676 -334.196511182 -334.196511182 Force two-norm initial, final = 0.66231 9.85899e-05 Force max component initial, final = 0.562151 3.72009e-05 Final line search alpha, max atom move = 1 3.72009e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.514 | 10.514 | 10.514 | 0.0 | 90.73 Neigh | 0.34942 | 0.34942 | 0.34942 | 0.0 | 3.02 Comm | 0.15781 | 0.15781 | 0.15781 | 0.0 | 1.36 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.00 Modify | 0.021297 | 0.021297 | 0.021297 | 0.0 | 0.18 Other | | 0.5453 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45880 ave 45880 max 45880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45880 Ave neighs/atom = 395.517 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 : 1206329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206329 -334.14411 -334.14411 62.458116 -206.62223 44.102208 349.89437 -334.14411 0 1206400 -334.14493 -334.14493 -7.7760058 -10.136184 -8.0763783 -5.115455 -334.14493 0 1206500 -334.14495 -334.14495 0.47390955 0.65548339 0.18650816 0.5797371 -334.14495 0 1206600 -334.14495 -334.14495 0.21232616 -0.0303418 0.01007118 0.65724911 -334.14495 0 1206700 -334.14495 -334.14495 0.53862967 0.84977435 0.39754169 0.36857296 -334.14495 0 1206800 -334.14495 -334.14495 0.0083294095 0.0053894245 0.020112187 -0.00051338273 -334.14495 0 1206882 -334.14495 -334.14495 -0.00031576838 -0.00027590393 2.4330121e-05 -0.00069573133 -334.14495 0 Loop time of 15.8495 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 = -334.144107721 -334.144947586 -334.144947586 Force two-norm initial, final = 0.502868 1.56925e-06 Force max component initial, final = 0.418208 8.31495e-07 Final line search alpha, max atom move = 1 8.31495e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.504 | 14.504 | 14.504 | 0.0 | 91.51 Neigh | 0.33798 | 0.33798 | 0.33798 | 0.0 | 2.13 Comm | 0.38153 | 0.38153 | 0.38153 | 0.0 | 2.41 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.01 Other | | 0.625 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45896 ave 45896 max 45896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45896 Ave neighs/atom = 395.655 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 : 1206882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206882 -334.11033 -334.11033 41.606293 -140.82156 30.06729 235.57315 -334.11033 0 1206900 -334.11065 -334.11065 2.4529739 3.5562064 9.7766251 -5.9739097 -334.11065 0 1207000 -334.1107 -334.1107 0.58694117 0.13500534 3.0655577 -1.4397395 -334.1107 0 1207100 -334.1107 -334.1107 -1.061533 -1.1333425 -1.459613 -0.59164344 -334.1107 0 1207200 -334.1107 -334.1107 -0.53481074 -1.4748843 -0.46664774 0.33709979 -334.1107 0 1207300 -334.1107 -334.1107 0.051387094 0.13651645 0.13148964 -0.11384481 -334.1107 0 1207400 -334.1107 -334.1107 0.0022541402 0.0031558829 -0.0051216599 0.0087281976 -334.1107 0 1207500 -334.1107 -334.1107 0.0040648975 0.00080733307 0.0020920068 0.0092953527 -334.1107 0 1207600 -334.1107 -334.1107 -3.3488471e-06 -4.7483061e-06 -4.6243309e-06 -6.7390435e-07 -334.1107 0 1207700 -334.1107 -334.1107 1.4663542e-08 2.9376134e-08 3.3313263e-08 -1.8698772e-08 -334.1107 0 1207734 -334.1107 -334.1107 6.1190235e-08 6.4742691e-08 4.8135785e-08 7.0692229e-08 -334.1107 0 Loop time of 23.9624 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.110332573 -334.110699861 -334.110699861 Force two-norm initial, final = 0.339431 1.28859e-10 Force max component initial, final = 0.281597 8.44988e-11 Final line search alpha, max atom move = 1 8.44988e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.15 | 22.15 | 22.15 | 0.0 | 92.44 Neigh | 0.28912 | 0.28912 | 0.28912 | 0.0 | 1.21 Comm | 0.59967 | 0.59967 | 0.59967 | 0.0 | 2.50 Output | 0.02073 | 0.02073 | 0.02073 | 0.0 | 0.09 Modify | 0.0018563 | 0.0018563 | 0.0018563 | 0.0 | 0.01 Other | | 0.9008 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45900 ave 45900 max 45900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45900 Ave neighs/atom = 395.69 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 : 1207734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207734 -334.09492 -334.09492 12.287586 -71.473391 12.519596 95.816552 -334.09492 0 1207800 -334.095 -334.095 0.35102751 0.9293871 -2.7783942 2.9020897 -334.095 0 1207900 -334.09501 -334.09501 0.092476818 0.69425497 0.5222813 -0.93910582 -334.09501 0 1208000 -334.09501 -334.09501 -0.0024301666 0.093830963 0.031425228 -0.13254669 -334.09501 0 1208100 -334.09501 -334.09501 0.0036191415 0.0069868836 0.00064966615 0.0032208747 -334.09501 0 1208200 -334.09501 -334.09501 -3.8098217e-06 -4.1039486e-05 3.4214793e-05 -4.6047729e-06 -334.09501 0 1208300 -334.09501 -334.09501 1.6153623e-08 9.960442e-09 2.3026458e-08 1.5473969e-08 -334.09501 0 1208400 -334.09501 -334.09501 -6.1507248e-09 -1.0416847e-08 1.7096993e-09 -9.7450261e-09 -334.09501 0 1208410 -334.09501 -334.09501 -2.0311593e-09 -8.8527478e-09 3.2587169e-10 2.4333983e-09 -334.09501 0 Loop time of 18.9388 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.094921056 -334.095006412 -334.095006412 Force two-norm initial, final = 0.148438 1.13859e-11 Force max component initial, final = 0.114545 1.0584e-11 Final line search alpha, max atom move = 1 1.0584e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.551 | 17.551 | 17.551 | 0.0 | 92.67 Neigh | 0.18256 | 0.18256 | 0.18256 | 0.0 | 0.96 Comm | 0.28678 | 0.28678 | 0.28678 | 0.0 | 1.51 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.021801 | 0.021801 | 0.021801 | 0.0 | 0.12 Other | | 0.8962 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45932 ave 45932 max 45932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45932 Ave neighs/atom = 395.966 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 : 1208410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208410 -334.09837 -334.09837 -10.70025 13.162378 -13.997542 -31.265585 -334.09837 0 1208500 -334.09839 -334.09839 0.22237948 1.3317219 -1.3732811 0.70869766 -334.09839 0 1208600 -334.09839 -334.09839 -0.29350975 1.4920621 -1.125758 -1.2468333 -334.09839 0 1208700 -334.09839 -334.09839 0.37999144 -0.49877421 0.98780326 0.65094526 -334.09839 0 1208800 -334.09839 -334.09839 -0.052162929 -0.049634293 -0.02968582 -0.077168676 -334.09839 0 1208900 -334.09839 -334.09839 0.0050020125 -0.0023532033 0.0054320101 0.011927231 -334.09839 0 1209000 -334.09839 -334.09839 0.0017696797 0.0023825311 9.0069959e-05 0.002836438 -334.09839 0 1209068 -334.09839 -334.09839 -0.0020863528 -0.0053564197 -0.00068120967 -0.00022142913 -334.09839 0 Loop time of 18.383 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 = -334.098372272 -334.098388133 -334.098388133 Force two-norm initial, final = 0.0465449 6.62053e-06 Force max component initial, final = 0.037378 6.40342e-06 Final line search alpha, max atom move = 1 6.40342e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.243 | 17.243 | 17.243 | 0.0 | 93.80 Neigh | 0.051152 | 0.051152 | 0.051152 | 0.0 | 0.28 Comm | 0.34947 | 0.34947 | 0.34947 | 0.0 | 1.90 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.02179 | 0.02179 | 0.02179 | 0.0 | 0.12 Other | | 0.7172 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45948 ave 45948 max 45948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45948 Ave neighs/atom = 396.103 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209068 -334.12058 -334.12058 -45.363725 68.105531 -34.547662 -169.64904 -334.12058 0 1209100 -334.12075 -334.12075 -0.78957142 5.919646 -0.20156334 -8.0867969 -334.12075 0 1209200 -334.12077 -334.12077 2.0270084 2.1838818 -7.6771958 11.574339 -334.12077 0 1209300 -334.12077 -334.12077 0.016434873 1.3716902 0.20163421 -1.5240198 -334.12077 0 1209400 -334.12077 -334.12077 -0.041597767 -0.19186593 0.39878313 -0.33171051 -334.12077 0 1209500 -334.12077 -334.12077 0.0011417158 -0.01185306 0.0098543184 0.0054238889 -334.12077 0 1209600 -334.12077 -334.12077 0.00018647352 -0.0031180184 0.00094760915 0.0027298298 -334.12077 0 1209700 -334.12077 -334.12077 0.00024885943 -6.0535349e-05 0.00078168045 2.5433178e-05 -334.12077 0 1209800 -334.12077 -334.12077 -2.8000158e-06 2.7374567e-05 8.9359636e-06 -4.4710578e-05 -334.12077 0 1209900 -334.12077 -334.12077 5.0717547e-09 5.9459602e-08 5.7589523e-08 -1.0183386e-07 -334.12077 0 1210000 -334.12077 -334.12077 -4.4100353e-09 -6.8499767e-09 -6.3449404e-09 -3.5188874e-11 -334.12077 0 1210020 -334.12077 -334.12077 2.8314556e-09 4.0642801e-09 6.9599377e-09 -2.5298509e-09 -334.12077 0 Loop time of 26.7803 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.120583956 -334.120770823 -334.120770823 Force two-norm initial, final = 0.228741 1.03025e-11 Force max component initial, final = 0.202812 8.32008e-12 Final line search alpha, max atom move = 1 8.32008e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.964 | 24.964 | 24.964 | 0.0 | 93.22 Neigh | 0.18082 | 0.18082 | 0.18082 | 0.0 | 0.68 Comm | 0.36281 | 0.36281 | 0.36281 | 0.0 | 1.35 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.00 Modify | 0.0020697 | 0.0020697 | 0.0020697 | 0.0 | 0.01 Other | | 1.27 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45956 ave 45956 max 45956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45956 Ave neighs/atom = 396.172 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 : 1210020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210020 -334.16083 -334.16083 -64.894452 150.33458 -47.022226 -297.99571 -334.16083 0 1210100 -334.16137 -334.16137 0.94164354 -3.2340111 12.345959 -6.2870175 -334.16137 0 1210200 -334.16138 -334.16138 -0.37253862 -0.21636935 -0.66935828 -0.23188824 -334.16138 0 1210300 -334.16138 -334.16138 -0.11606806 -0.16079171 -0.53298214 0.34556968 -334.16138 0 1210400 -334.16138 -334.16138 0.055726383 -0.36860112 0.36879837 0.1669819 -334.16138 0 1210500 -334.16138 -334.16138 -0.002554522 -0.0038424328 0.00350902 -0.0073301533 -334.16138 0 1210600 -334.16138 -334.16138 0.0029577627 0.00041003823 0.0045802265 0.0038830234 -334.16138 0 1210700 -334.16138 -334.16138 -0.0036096978 -0.002617806 -0.0020015401 -0.0062097474 -334.16138 0 1210800 -334.16138 -334.16138 2.3053645e-07 -1.6633083e-08 -8.6482806e-08 7.9472525e-07 -334.16138 0 1210900 -334.16138 -334.16138 1.7824737e-07 2.0021932e-07 2.1702669e-07 1.1749609e-07 -334.16138 0 1210967 -334.16138 -334.16138 9.874854e-09 -2.0768507e-08 -4.9903117e-09 5.538338e-08 -334.16138 0 Loop time of 27.0442 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 = -334.16082764 -334.161380413 -334.161380413 Force two-norm initial, final = 0.413684 7.42892e-11 Force max component initial, final = 0.356219 6.62082e-11 Final line search alpha, max atom move = 1 6.62082e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.288 | 24.288 | 24.288 | 0.0 | 89.81 Neigh | 0.37699 | 0.37699 | 0.37699 | 0.0 | 1.39 Comm | 0.60891 | 0.60891 | 0.60891 | 0.0 | 2.25 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0020373 | 0.0020373 | 0.0020373 | 0.0 | 0.01 Other | | 1.768 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45981 ave 45981 max 45981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45981 Ave neighs/atom = 396.388 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 : 1210967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210967 -334.21773 -334.21773 -66.851166 224.40472 -47.580942 -377.37727 -334.21773 0 1211000 -334.21861 -334.21861 2.5717249 -12.941595 22.925903 -2.2691332 -334.21861 0 1211100 -334.21873 -334.21873 1.1941071 2.3050458 0.66323855 0.61403691 -334.21873 0 1211200 -334.21873 -334.21873 -0.38537856 1.0234787 -0.096133166 -2.0834812 -334.21873 0 1211300 -334.21873 -334.21873 -0.28369168 -0.33035021 -0.48860325 -0.032121585 -334.21873 0 1211400 -334.21873 -334.21873 -0.056738831 -0.14360263 -0.044789672 0.01817581 -334.21873 0 1211500 -334.21873 -334.21873 0.0018945034 0.0033582226 0.0022787898 4.6497819e-05 -334.21873 0 1211600 -334.21873 -334.21873 -0.0010358536 -0.0015367769 -0.0031715928 0.0016008089 -334.21873 0 1211628 -334.21873 -334.21873 0.00075054194 0.00067488232 0.00083582999 0.00074091352 -334.21873 0 Loop time of 19.2697 on 1 procs for 661 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.217727484 -334.218731964 -334.218731964 Force two-norm initial, final = 0.543394 2.12381e-06 Force max component initial, final = 0.451061 9.98986e-07 Final line search alpha, max atom move = 1 9.98986e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.327 | 17.327 | 17.327 | 0.0 | 89.92 Neigh | 0.91804 | 0.91804 | 0.91804 | 0.0 | 4.76 Comm | 0.2549 | 0.2549 | 0.2549 | 0.0 | 1.32 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 0.01 Other | | 0.768 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46014 ave 46014 max 46014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46014 Ave neighs/atom = 396.672 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 : 1211628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211628 -334.28898 -334.28898 -101.70174 255.79735 -67.632761 -493.26981 -334.28898 0 1211700 -334.29059 -334.29059 -3.2520157 2.3542569 -6.2438736 -5.8664303 -334.29059 0 1211800 -334.2906 -334.2906 -0.31186078 -2.5998362 0.17817178 1.4860821 -334.2906 0 1211900 -334.2906 -334.2906 -0.23281051 -0.33110105 0.02688002 -0.39421049 -334.2906 0 1212000 -334.2906 -334.2906 -0.060634387 0.31955255 -0.37034532 -0.13111039 -334.2906 0 1212100 -334.2906 -334.2906 -0.0035284856 -0.0067484673 0.0064904997 -0.010327489 -334.2906 0 1212200 -334.2906 -334.2906 -0.002990227 -1.6163321e-05 -0.0053256234 -0.0036288943 -334.2906 0 1212300 -334.2906 -334.2906 -5.0056008e-05 -0.00022285553 -8.3657008e-05 0.00015634452 -334.2906 0 1212400 -334.2906 -334.2906 6.8351526e-09 8.5278921e-07 -8.5521871e-07 2.293496e-08 -334.2906 0 1212500 -334.2906 -334.2906 5.0679125e-08 8.6291596e-08 1.6335176e-08 4.9410604e-08 -334.2906 0 1212544 -334.2906 -334.2906 1.6643185e-08 -1.4788818e-10 4.7997196e-08 2.0802472e-09 -334.2906 0 Loop time of 26.2377 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 = -334.288982718 -334.290604555 -334.290604555 Force two-norm initial, final = 0.688096 5.88766e-11 Force max component initial, final = 0.589513 5.73579e-11 Final line search alpha, max atom move = 1 5.73579e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.09 | 24.09 | 24.09 | 0.0 | 91.81 Neigh | 0.40476 | 0.40476 | 0.40476 | 0.0 | 1.54 Comm | 0.5222 | 0.5222 | 0.5222 | 0.0 | 1.99 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.00 Modify | 0.022324 | 0.022324 | 0.022324 | 0.0 | 0.09 Other | | 1.198 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46024 ave 46024 max 46024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46024 Ave neighs/atom = 396.759 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 : 1212544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212544 -334.37159 -334.37159 -110.0137 298.94708 -89.555218 -539.43296 -334.37159 0 1212600 -334.37363 -334.37363 -0.67586748 -16.140822 43.197963 -29.084743 -334.37363 0 1212700 -334.3737 -334.3737 -0.59637367 -2.1261931 0.17060449 0.16646758 -334.3737 0 1212800 -334.3737 -334.3737 -0.46389715 -0.22468646 -0.78214956 -0.38485543 -334.3737 0 1212900 -334.37371 -334.37371 0.071399036 0.44600737 -0.22310424 -0.0087060234 -334.37371 0 1213000 -334.37371 -334.37371 -0.20312352 -0.094087211 -0.30937187 -0.20591147 -334.37371 0 1213100 -334.37371 -334.37371 -9.975191e-05 -0.00079708966 0.00020838069 0.00028945324 -334.37371 0 1213200 -334.37371 -334.37371 2.369327e-05 3.8422439e-05 1.1102644e-05 2.1554727e-05 -334.37371 0 1213232 -334.37371 -334.37371 -9.5030889e-06 8.0766594e-06 -1.3202022e-05 -2.3383904e-05 -334.37371 0 Loop time of 19.7721 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 = -334.371593969 -334.373705385 -334.373705385 Force two-norm initial, final = 0.767162 3.46226e-08 Force max component initial, final = 0.644575 2.79452e-08 Final line search alpha, max atom move = 1 2.79452e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.198 | 18.198 | 18.198 | 0.0 | 92.04 Neigh | 0.4423 | 0.4423 | 0.4423 | 0.0 | 2.24 Comm | 0.30034 | 0.30034 | 0.30034 | 0.0 | 1.52 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.038224 | 0.038224 | 0.038224 | 0.0 | 0.19 Other | | 0.7928 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46049 ave 46049 max 46049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46049 Ave neighs/atom = 396.974 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 : 1213232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213232 -334.46102 -334.46102 -103.72871 336.89858 -81.879176 -566.20554 -334.46102 0 1213300 -334.46334 -334.46334 -4.4762173 -6.8749918 4.9827741 -11.536434 -334.46334 0 1213400 -334.46345 -334.46345 1.3190386 1.7053699 3.0695235 -0.81777775 -334.46345 0 1213500 -334.46345 -334.46345 1.129287 0.14812189 1.2027637 2.0369753 -334.46345 0 1213600 -334.46345 -334.46345 0.35574835 -1.8153285 -1.1680849 4.0506585 -334.46345 0 1213700 -334.46345 -334.46345 0.019166034 0.11172928 0.067718075 -0.12194925 -334.46345 0 1213800 -334.46345 -334.46345 -0.013490868 -0.028622269 -0.029048072 0.017197736 -334.46345 0 1213900 -334.46345 -334.46345 0.00025777184 0.00053547995 0.00073579246 -0.00049795688 -334.46345 0 1213938 -334.46345 -334.46345 0.00022555035 0.00021307554 0.00021647128 0.00024710422 -334.46345 0 Loop time of 20.6042 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.461024965 -334.463448863 -334.463448863 Force two-norm initial, final = 0.817343 5.63841e-07 Force max component initial, final = 0.676441 2.95262e-07 Final line search alpha, max atom move = 1 2.95262e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.39 | 18.39 | 18.39 | 0.0 | 89.25 Neigh | 0.83174 | 0.83174 | 0.83174 | 0.0 | 4.04 Comm | 0.32527 | 0.32527 | 0.32527 | 0.0 | 1.58 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.01 Other | | 1.055 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46113 ave 46113 max 46113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46113 Ave neighs/atom = 397.526 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 : 1213938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213938 -334.55168 -334.55168 -112.72013 324.72412 -87.342254 -575.54227 -334.55168 0 1214000 -334.5541 -334.5541 -42.482435 -25.764891 -78.514496 -23.16792 -334.5541 0 1214100 -334.55419 -334.55419 1.2973877 2.2125707 4.534655 -2.8550625 -334.55419 0 1214200 -334.55419 -334.55419 -0.24590666 -1.3045833 -1.4409756 2.0078389 -334.55419 0 1214300 -334.55419 -334.55419 -0.096140835 -0.11210019 0.059419555 -0.23574187 -334.55419 0 1214400 -334.55419 -334.55419 -0.01210657 0.0001228137 -0.019413547 -0.017028978 -334.55419 0 1214500 -334.55419 -334.55419 -0.03564392 -0.0863243 0.03970113 -0.06030859 -334.55419 0 1214600 -334.55419 -334.55419 -0.0063760625 -0.0043413646 -0.0074653238 -0.007321499 -334.55419 0 1214700 -334.55419 -334.55419 -1.995142e-05 -0.00020965444 0.00014983559 -3.5409661e-08 -334.55419 0 1214800 -334.55419 -334.55419 3.0512702e-08 -3.9043465e-07 1.7731116e-07 3.0466159e-07 -334.55419 0 1214842 -334.55419 -334.55419 1.2512432e-08 -9.6814383e-09 2.73662e-08 1.9852534e-08 -334.55419 0 Loop time of 25.8634 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 = -334.551676666 -334.554194058 -334.554194058 Force two-norm initial, final = 0.820787 8.73227e-11 Force max component initial, final = 0.687478 3.26872e-11 Final line search alpha, max atom move = 1 3.26872e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.643 | 23.643 | 23.643 | 0.0 | 91.41 Neigh | 0.69846 | 0.69846 | 0.69846 | 0.0 | 2.70 Comm | 0.42806 | 0.42806 | 0.42806 | 0.0 | 1.66 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0019579 | 0.0019579 | 0.0019579 | 0.0 | 0.01 Other | | 1.092 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46111 ave 46111 max 46111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46111 Ave neighs/atom = 397.509 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 : 1214842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214842 -334.637 -334.637 -103.37301 310.50126 -85.482143 -535.13814 -334.637 0 1214900 -334.63917 -334.63917 -23.255416 -45.627433 -7.5180828 -16.620733 -334.63917 0 1215000 -334.63926 -334.63926 0.6673847 1.840498 -0.94259733 1.1042535 -334.63926 0 1215100 -334.63926 -334.63926 -0.3899901 -0.58684235 -0.41746704 -0.16566092 -334.63926 0 1215200 -334.63926 -334.63926 0.00093027585 0.27998323 -0.099433314 -0.17775909 -334.63926 0 1215300 -334.63926 -334.63926 0.0035714848 0.0044853062 0.0079763056 -0.0017471574 -334.63926 0 1215400 -334.63926 -334.63926 -2.8581945e-05 -0.00025628458 4.6623669e-05 0.00012391508 -334.63926 0 1215403 -334.63926 -334.63926 -0.00022155366 -0.00036320355 1.7756267e-05 -0.00031921369 -334.63926 0 Loop time of 16.8121 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 = -334.636995252 -334.639258272 -334.639258272 Force two-norm initial, final = 0.768912 5.93787e-07 Force max component initial, final = 0.639101 4.33556e-07 Final line search alpha, max atom move = 1 4.33556e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.894 | 14.894 | 14.894 | 0.0 | 88.59 Neigh | 0.84742 | 0.84742 | 0.84742 | 0.0 | 5.04 Comm | 0.33223 | 0.33223 | 0.33223 | 0.0 | 1.98 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.021636 | 0.021636 | 0.021636 | 0.0 | 0.13 Other | | 0.7164 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46138 ave 46138 max 46138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46138 Ave neighs/atom = 397.741 Neighbor list builds = 112 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 : 1215403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215403 -334.70975 -334.70975 -92.549821 258.29915 -75.754345 -460.19427 -334.70975 0 1215500 -334.71138 -334.71138 7.9410716 -6.9628086 9.6501117 21.135912 -334.71138 0 1215600 -334.7114 -334.7114 0.16015811 1.2276446 -0.12556462 -0.62160565 -334.7114 0 1215700 -334.7114 -334.7114 -2.0651746 -1.4688648 -3.2896255 -1.4370333 -334.7114 0 1215800 -334.7114 -334.7114 0.10950945 0.11353372 0.2719455 -0.056950868 -334.7114 0 1215900 -334.7114 -334.7114 0.12823008 0.097755456 0.051310976 0.2356238 -334.7114 0 1216000 -334.7114 -334.7114 0.0030388165 0.030567799 0.045198717 -0.066650066 -334.7114 0 1216100 -334.7114 -334.7114 -0.020693951 -0.072455381 -0.084721472 0.095094999 -334.7114 0 1216200 -334.7114 -334.7114 0.0066085752 -0.022486954 -0.029864228 0.072176908 -334.7114 0 1216300 -334.7114 -334.7114 -0.0052111053 -0.011472819 -0.0054375314 0.0012770351 -334.7114 0 1216327 -334.7114 -334.7114 0.0020285831 -0.00099761344 0.0025598227 0.0045235401 -334.7114 0 Loop time of 26.683 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 = -334.709747328 -334.711400139 -334.711400139 Force two-norm initial, final = 0.656198 6.8411e-06 Force max component initial, final = 0.549505 5.40226e-06 Final line search alpha, max atom move = 1 5.40226e-06 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.075 | 24.075 | 24.075 | 0.0 | 90.23 Neigh | 0.77315 | 0.77315 | 0.77315 | 0.0 | 2.90 Comm | 0.42176 | 0.42176 | 0.42176 | 0.0 | 1.58 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.00 Modify | 0.022368 | 0.022368 | 0.022368 | 0.0 | 0.08 Other | | 1.391 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46150 ave 46150 max 46150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46150 Ave neighs/atom = 397.845 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 : 1216327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216327 -334.76268 -334.76268 -61.559263 201.98303 -58.079266 -328.58156 -334.76268 0 1216400 -334.76352 -334.76352 0.4652693 -17.065916 7.0897207 11.372003 -334.76352 0 1216500 -334.76355 -334.76355 -0.18491049 -0.96170013 2.34294 -1.9359713 -334.76355 0 1216600 -334.76355 -334.76355 0.17446584 0.80538288 0.59059782 -0.87258318 -334.76355 0 1216700 -334.76355 -334.76355 -0.24193399 0.33492465 -0.53915002 -0.5215766 -334.76355 0 1216800 -334.76355 -334.76355 -0.020758143 -0.020990752 -0.013316996 -0.027966682 -334.76355 0 1216801 -334.76355 -334.76355 0.0169227 0.029359043 -0.011611366 0.033020424 -334.76355 0 Loop time of 13.7229 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 = -334.762681846 -334.763554198 -334.763554198 Force two-norm initial, final = 0.479803 7.03958e-05 Force max component initial, final = 0.392294 3.94279e-05 Final line search alpha, max atom move = 1 3.94279e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.977 | 11.977 | 11.977 | 0.0 | 87.27 Neigh | 0.67758 | 0.67758 | 0.67758 | 0.0 | 4.94 Comm | 0.32779 | 0.32779 | 0.32779 | 0.0 | 2.39 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.01 Other | | 0.7397 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46123 ave 46123 max 46123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46123 Ave neighs/atom = 397.612 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 : 1216801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216801 -334.78971 -334.78971 -32.215848 104.18411 -36.165586 -164.66607 -334.78971 0 1216900 -334.78995 -334.78995 0.34642367 0.53547339 0.25208658 0.25171105 -334.78995 0 1217000 -334.78995 -334.78995 -0.40544308 -0.038973754 -0.065053182 -1.1123023 -334.78995 0 1217100 -334.78995 -334.78995 -0.44151224 -0.054512543 -0.069181854 -1.2008423 -334.78995 0 1217200 -334.78995 -334.78995 -0.075414453 -0.086019045 -0.076314487 -0.063909827 -334.78995 0 1217250 -334.78995 -334.78995 -0.0002331712 -0.00078536665 -0.00063369536 0.00071954841 -334.78995 0 Loop time of 12.7647 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.789707295 -334.78994891 -334.78994891 Force two-norm initial, final = 0.244367 5.26644e-06 Force max component initial, final = 0.196577 1.14445e-06 Final line search alpha, max atom move = 1 1.14445e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.82 | 11.82 | 11.82 | 0.0 | 92.60 Neigh | 0.20106 | 0.20106 | 0.20106 | 0.0 | 1.58 Comm | 0.29378 | 0.29378 | 0.29378 | 0.0 | 2.30 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.01 Other | | 0.4488 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46126 ave 46126 max 46126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46126 Ave neighs/atom = 397.638 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 : 1217250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217250 -334.7874 -334.7874 8.0132709 9.5346508 -8.6733457 23.178508 -334.7874 0 1217300 -334.78742 -334.78742 0.77798671 2.8928991 -2.0007269 1.4417879 -334.78742 0 1217400 -334.78742 -334.78742 1.181049 0.93164008 1.1868207 1.4246862 -334.78742 0 1217500 -334.78742 -334.78742 0.13327019 0.15069647 0.11479333 0.13432079 -334.78742 0 1217600 -334.78742 -334.78742 -0.00044479842 -0.066688772 -0.0017642698 0.067118647 -334.78742 0 1217700 -334.78742 -334.78742 0.00016217198 0.00088154469 0.00052766973 -0.00092269847 -334.78742 0 1217737 -334.78742 -334.78742 0.00039925291 8.2917189e-05 0.0010680045 4.6837054e-05 -334.78742 0 Loop time of 13.6848 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 = -334.787395128 -334.78741967 -334.78741967 Force two-norm initial, final = 0.0371983 1.35001e-06 Force max component initial, final = 0.027669 1.27494e-06 Final line search alpha, max atom move = 1 1.27494e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.778 | 12.778 | 12.778 | 0.0 | 93.37 Neigh | 0.01493 | 0.01493 | 0.01493 | 0.0 | 0.11 Comm | 0.2384 | 0.2384 | 0.2384 | 0.0 | 1.74 Output | 0.016505 | 0.016505 | 0.016505 | 0.0 | 0.12 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.01 Other | | 0.6362 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46122 ave 46122 max 46122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46122 Ave neighs/atom = 397.603 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 : 1217737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217737 -334.7557 -334.7557 41.926915 -98.182811 18.753333 205.21022 -334.7557 0 1217800 -334.75603 -334.75603 -0.38819431 0.76929853 7.7116284 -9.6455098 -334.75603 0 1217900 -334.75604 -334.75604 0.25685446 1.8436758 0.49563874 -1.5687511 -334.75604 0 1218000 -334.75604 -334.75604 0.17132756 -0.1006478 -0.25459849 0.86922898 -334.75604 0 1218100 -334.75604 -334.75604 0.011224368 -0.17067309 0.11676439 0.087581807 -334.75604 0 1218200 -334.75604 -334.75604 0.00037815478 0.0002385449 -0.00018724522 0.0010831647 -334.75604 0 1218279 -334.75604 -334.75604 -6.1989413e-07 -2.3920106e-06 -1.7330294e-06 2.2653576e-06 -334.75604 0 Loop time of 15.4859 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 = -334.755698075 -334.756041864 -334.756041864 Force two-norm initial, final = 0.282289 8.78386e-09 Force max component initial, final = 0.244969 2.85595e-09 Final line search alpha, max atom move = 1 2.85595e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.268 | 14.268 | 14.268 | 0.0 | 92.14 Neigh | 0.2439 | 0.2439 | 0.2439 | 0.0 | 1.57 Comm | 0.31001 | 0.31001 | 0.31001 | 0.0 | 2.00 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.01 Other | | 0.6624 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46118 ave 46118 max 46118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46118 Ave neighs/atom = 397.569 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 : 1218279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218279 -334.69812 -334.69812 77.532706 -184.80554 42.961109 374.44255 -334.69812 0 1218300 -334.69904 -334.69904 61.627097 43.607231 53.082087 88.191973 -334.69904 0 1218400 -334.6992 -334.6992 -3.4762461 6.0947499 -16.637549 0.1140607 -334.6992 0 1218500 -334.6992 -334.6992 0.074492282 0.11184507 -0.0060355532 0.11766733 -334.6992 0 1218581 -334.6992 -334.6992 0.018382568 -0.0012937302 0.04668147 0.0097599635 -334.6992 0 Loop time of 8.98978 on 1 procs for 302 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.698122803 -334.699198689 -334.699198689 Force two-norm initial, final = 0.518049 6.7734e-05 Force max component initial, final = 0.447018 5.57312e-05 Final line search alpha, max atom move = 1 5.57312e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7118 | 7.7118 | 7.7118 | 0.0 | 85.78 Neigh | 0.5789 | 0.5789 | 0.5789 | 0.0 | 6.44 Comm | 0.16742 | 0.16742 | 0.16742 | 0.0 | 1.86 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.021017 | 0.021017 | 0.021017 | 0.0 | 0.23 Other | | 0.5105 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46107 ave 46107 max 46107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46107 Ave neighs/atom = 397.474 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 : 1218581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218581 -334.62073 -334.62073 106.7276 -262.06056 61.480046 520.76329 -334.62073 0 1218600 -334.62236 -334.62236 40.83769 42.142924 63.326681 17.043466 -334.62236 0 1218700 -334.62266 -334.62266 4.9495938 4.2338458 6.1229129 4.4920226 -334.62266 0 1218800 -334.62267 -334.62267 0.41076795 -0.017336726 0.76847794 0.48116263 -334.62267 0 1218900 -334.62267 -334.62267 0.24991396 1.1889408 -0.79388017 0.35468125 -334.62267 0 1219000 -334.62267 -334.62267 -0.026589048 -0.019043648 -0.02170268 -0.039020815 -334.62267 0 1219088 -334.62267 -334.62267 -0.001535408 -0.001241936 -0.0014134597 -0.0019508283 -334.62267 0 Loop time of 14.8975 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 = -334.620730379 -334.622670722 -334.622670722 Force two-norm initial, final = 0.722054 4.11132e-06 Force max component initial, final = 0.62177 2.32884e-06 Final line search alpha, max atom move = 1 2.32884e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.367 | 13.367 | 13.367 | 0.0 | 89.73 Neigh | 0.54953 | 0.54953 | 0.54953 | 0.0 | 3.69 Comm | 0.30354 | 0.30354 | 0.30354 | 0.0 | 2.04 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.01 Other | | 0.6757 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46070 ave 46070 max 46070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46070 Ave neighs/atom = 397.155 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 : 1219088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219088 -334.53098 -334.53098 123.80633 -305.73877 74.084379 603.0734 -334.53098 0 1219100 -334.53303 -334.53303 -207.41997 -197.25293 -302.24867 -122.75833 -334.53303 0 1219200 -334.53357 -334.53357 -2.4432165 1.2145502 0.23601119 -8.7802108 -334.53357 0 1219300 -334.53358 -334.53358 1.1347569 0.033678867 0.6076502 2.7629416 -334.53358 0 1219400 -334.53358 -334.53358 0.084698981 -0.45671767 0.6937426 0.017072016 -334.53358 0 1219500 -334.53358 -334.53358 -0.24699768 -0.16119636 -0.44924417 -0.1305525 -334.53358 0 1219600 -334.53358 -334.53358 -0.0023581408 -0.00063256855 -0.0025421714 -0.0038996825 -334.53358 0 1219700 -334.53358 -334.53358 -8.1786863e-05 -8.6954263e-05 -5.9989947e-06 -0.00015240733 -334.53358 0 1219800 -334.53358 -334.53358 -2.3706472e-06 -2.4746492e-06 -2.3199524e-06 -2.3173401e-06 -334.53358 0 1219806 -334.53358 -334.53358 -5.7676576e-07 9.2971415e-07 1.0236131e-06 -3.6836245e-06 -334.53358 0 Loop time of 20.8315 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.530978449 -334.533580488 -334.533580488 Force two-norm initial, final = 0.838221 1.21921e-08 Force max component initial, final = 0.720156 4.39802e-09 Final line search alpha, max atom move = 1 4.39802e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.601 | 18.601 | 18.601 | 0.0 | 89.29 Neigh | 0.67018 | 0.67018 | 0.67018 | 0.0 | 3.22 Comm | 0.3254 | 0.3254 | 0.3254 | 0.0 | 1.56 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.0016084 | 0.0016084 | 0.0016084 | 0.0 | 0.01 Other | | 1.233 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46040 ave 46040 max 46040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46040 Ave neighs/atom = 396.897 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219806 -334.43633 -334.43633 129.90104 -328.22687 82.134927 635.79506 -334.43633 0 1219900 -334.43916 -334.43916 -25.5622 -16.206329 -57.209008 -3.2712628 -334.43916 0 1220000 -334.43919 -334.43919 1.7639788 3.6983451 -0.71938105 2.3129723 -334.43919 0 1220100 -334.43919 -334.43919 -1.2060996 -1.7746034 -1.8638037 0.020108207 -334.43919 0 1220200 -334.43919 -334.43919 0.21330976 0.23267224 0.092323297 0.31493375 -334.43919 0 1220300 -334.43919 -334.43919 -0.11013569 -0.13324496 -0.13647762 -0.060684494 -334.43919 0 1220400 -334.43919 -334.43919 -0.0037356956 -0.029771552 0.013697387 0.0048670778 -334.43919 0 1220500 -334.43919 -334.43919 -0.0064683271 -0.013696446 -0.0057515003 4.2965168e-05 -334.43919 0 1220600 -334.43919 -334.43919 -1.9274737e-07 -1.3826025e-06 9.4102167e-07 -1.3666128e-07 -334.43919 0 1220651 -334.43919 -334.43919 3.3057457e-08 2.7471599e-08 3.599662e-08 3.5704154e-08 -334.43919 0 Loop time of 24.6835 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.436334945 -334.439192707 -334.439192707 Force two-norm initial, final = 0.887934 1.05288e-10 Force max component initial, final = 0.759373 4.2996e-11 Final line search alpha, max atom move = 1 4.2996e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.336 | 22.336 | 22.336 | 0.0 | 90.49 Neigh | 0.62933 | 0.62933 | 0.62933 | 0.0 | 2.55 Comm | 0.54521 | 0.54521 | 0.54521 | 0.0 | 2.21 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0019488 | 0.0019488 | 0.0019488 | 0.0 | 0.01 Other | | 1.17 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45990 ave 45990 max 45990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45990 Ave neighs/atom = 396.466 Neighbor list builds = 101 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220651 -334.34343 -334.34343 128.87211 -335.05084 88.215186 633.452 -334.34343 0 1220700 -334.3461 -334.3461 -34.265502 25.99976 -49.920114 -78.87615 -334.3461 0 1220800 -334.3462 -334.3462 0.34145999 0.62896189 0.20401306 0.19140502 -334.3462 0 1220900 -334.3462 -334.3462 0.037794488 -0.089905452 -0.0088922682 0.21218118 -334.3462 0 1221000 -334.3462 -334.3462 0.0055183162 0.008678763 0.043822986 -0.0359468 -334.3462 0 1221100 -334.3462 -334.3462 0.00025690212 0.0010385864 0.00037424721 -0.00064212725 -334.3462 0 1221126 -334.3462 -334.3462 0.00012524403 0.0012705491 -0.00073180253 -0.00016301454 -334.3462 0 Loop time of 13.8012 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 = -334.343433214 -334.346202551 -334.346202551 Force two-norm initial, final = 0.889539 1.94648e-06 Force max component initial, final = 0.756723 1.51854e-06 Final line search alpha, max atom move = 1 1.51854e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.627 | 12.627 | 12.627 | 0.0 | 91.49 Neigh | 0.29853 | 0.29853 | 0.29853 | 0.0 | 2.16 Comm | 0.24674 | 0.24674 | 0.24674 | 0.0 | 1.79 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.01 Other | | 0.6273 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45951 ave 45951 max 45951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45951 Ave neighs/atom = 396.129 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 : 1221126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221126 -334.25768 -334.25768 117.27495 -309.86627 72.085086 589.60602 -334.25768 0 1221200 -334.26001 -334.26001 -6.5456883 -5.6026536 -7.4591957 -6.5752154 -334.26001 0 1221300 -334.26003 -334.26003 -2.6566818 -1.6963453 -4.3951147 -1.8785855 -334.26003 0 1221400 -334.26004 -334.26004 -0.63978811 -1.0341429 -0.6209673 -0.26425418 -334.26004 0 1221500 -334.26004 -334.26004 -0.09631983 -0.016275876 -0.10142592 -0.17125769 -334.26004 0 1221600 -334.26004 -334.26004 0.10214201 0.15146213 0.089580465 0.065383445 -334.26004 0 1221700 -334.26004 -334.26004 0.00038849005 0.0011521501 -0.00017158825 0.00018490835 -334.26004 0 1221753 -334.26004 -334.26004 -0.00014387954 -0.0012889794 0.00013443094 0.0007229098 -334.26004 0 Loop time of 18.1509 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.257682819 -334.26003721 -334.26003721 Force two-norm initial, final = 0.825466 1.85153e-06 Force max component initial, final = 0.704484 1.54079e-06 Final line search alpha, max atom move = 1 1.54079e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.569 | 16.569 | 16.569 | 0.0 | 91.28 Neigh | 0.49937 | 0.49937 | 0.49937 | 0.0 | 2.75 Comm | 0.29253 | 0.29253 | 0.29253 | 0.0 | 1.61 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0014193 | 0.0014193 | 0.0014193 | 0.0 | 0.01 Other | | 0.7885 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45918 ave 45918 max 45918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45918 Ave neighs/atom = 395.845 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 : 1221753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221753 -334.18333 -334.18333 106.49927 -268.0557 63.330531 524.22298 -334.18333 0 1221800 -334.18507 -334.18507 2.9112653 2.3028795 7.0284929 -0.59757645 -334.18507 0 1221900 -334.18514 -334.18514 1.2168206 1.0083244 -0.38939816 3.0315357 -334.18514 0 1222000 -334.18514 -334.18514 -0.087004615 0.71326789 -0.26347202 -0.71080972 -334.18514 0 1222100 -334.18514 -334.18514 -0.32545479 -0.45941664 -0.27574888 -0.24119884 -334.18514 0 1222200 -334.18514 -334.18514 0.041984501 0.12834685 0.043902603 -0.046295946 -334.18514 0 1222300 -334.18514 -334.18514 0.016937341 -0.050066931 -0.035229888 0.13610884 -334.18514 0 1222400 -334.18514 -334.18514 -0.060146767 -0.072540897 -0.03331539 -0.074584015 -334.18514 0 1222500 -334.18514 -334.18514 0.004418245 0.00047973762 0.0016315829 0.011143415 -334.18514 0 1222591 -334.18514 -334.18514 -4.5207726e-05 -0.00019510372 -1.6821056e-05 7.6301596e-05 -334.18514 0 Loop time of 23.8208 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 = -334.183330743 -334.185138974 -334.185138974 Force two-norm initial, final = 0.72904 2.68481e-07 Force max component initial, final = 0.626479 2.3325e-07 Final line search alpha, max atom move = 1 2.3325e-07 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.576 | 21.576 | 21.576 | 0.0 | 90.58 Neigh | 0.7642 | 0.7642 | 0.7642 | 0.0 | 3.21 Comm | 0.50366 | 0.50366 | 0.50366 | 0.0 | 2.11 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0018218 | 0.0018218 | 0.0018218 | 0.0 | 0.01 Other | | 0.9743 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45892 ave 45892 max 45892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45892 Ave neighs/atom = 395.621 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 : 1222591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222591 -334.12352 -334.12352 69.066229 -238.79252 41.855649 404.13556 -334.12352 0 1222600 -334.1244 -334.1244 12.238246 5.4075664 1.782561 29.52461 -334.1244 0 1222700 -334.12466 -334.12466 -1.0323171 2.6178913 -0.24023526 -5.4746075 -334.12466 0 1222800 -334.12468 -334.12468 0.1693501 0.46320595 -1.2867575 1.3316018 -334.12468 0 1222900 -334.12468 -334.12468 1.2995144 2.432303 1.0594191 0.40682114 -334.12468 0 1223000 -334.12468 -334.12468 0.38846641 0.09078921 0.54101992 0.5335901 -334.12468 0 1223100 -334.12468 -334.12468 0.32469696 0.46273857 0.22483875 0.28651356 -334.12468 0 1223200 -334.12468 -334.12468 -0.035329568 0.10700504 -0.10135682 -0.11163693 -334.12468 0 1223300 -334.12468 -334.12468 -0.16986022 0.31746442 -0.033846793 -0.79319829 -334.12468 0 1223400 -334.12468 -334.12468 -0.029181195 -0.036286768 -0.033923303 -0.017333514 -334.12468 0 1223487 -334.12468 -334.12468 -7.9331901e-05 4.8598839e-05 -0.003824961 0.0035383665 -334.12468 0 Loop time of 26.2307 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 = -334.123522085 -334.124678312 -334.124678312 Force two-norm initial, final = 0.580449 8.13599e-06 Force max component initial, final = 0.483052 4.57218e-06 Final line search alpha, max atom move = 1 4.57218e-06 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.549 | 23.549 | 23.549 | 0.0 | 89.78 Neigh | 1.065 | 1.065 | 1.065 | 0.0 | 4.06 Comm | 0.39696 | 0.39696 | 0.39696 | 0.0 | 1.51 Output | 0.020772 | 0.020772 | 0.020772 | 0.0 | 0.08 Modify | 0.0019751 | 0.0019751 | 0.0019751 | 0.0 | 0.01 Other | | 1.197 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45892 ave 45892 max 45892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45892 Ave neighs/atom = 395.621 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223487 -334.08055 -334.08055 58.883621 -168.44085 33.358094 311.73362 -334.08055 0 1223500 -334.08105 -334.08105 -9.1631211 -11.587778 -3.8263351 -12.075251 -334.08105 0 1223600 -334.08116 -334.08116 -0.21128303 -1.7920978 -0.049746751 1.2079955 -334.08116 0 1223700 -334.08116 -334.08116 0.47397297 -1.1980297 0.51803819 2.1019104 -334.08116 0 1223800 -334.08116 -334.08116 0.12639148 -0.14056549 0.56057231 -0.040832362 -334.08116 0 1223900 -334.08116 -334.08116 0.038301438 0.045371014 0.01601654 0.053516759 -334.08116 0 1224000 -334.08116 -334.08116 -0.0011174842 -0.0012802205 -0.0025341792 0.00046194708 -334.08116 0 1224100 -334.08116 -334.08116 -6.5346652e-05 -1.6760526e-05 3.3094919e-05 -0.00021237435 -334.08116 0 1224200 -334.08116 -334.08116 2.2944133e-07 1.5537311e-06 1.4501173e-06 -2.3155243e-06 -334.08116 0 1224220 -334.08116 -334.08116 -3.1880376e-08 -1.634139e-05 -5.1809701e-07 1.6763846e-05 -334.08116 0 Loop time of 21.0062 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.080554197 -334.081163218 -334.081163218 Force two-norm initial, final = 0.43744 2.9517e-08 Force max component initial, final = 0.372658 2.00388e-08 Final line search alpha, max atom move = 1 2.00388e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.198 | 19.198 | 19.198 | 0.0 | 91.39 Neigh | 0.34785 | 0.34785 | 0.34785 | 0.0 | 1.66 Comm | 0.39273 | 0.39273 | 0.39273 | 0.0 | 1.87 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.021992 | 0.021992 | 0.021992 | 0.0 | 0.10 Other | | 1.045 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45860 ave 45860 max 45860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45860 Ave neighs/atom = 395.345 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224220 -334.05575 -334.05575 26.427296 -99.575121 14.083632 164.77338 -334.05575 0 1224300 -334.05595 -334.05595 1.9707146 2.0616057 0.27537537 3.5751628 -334.05595 0 1224400 -334.05596 -334.05596 0.23313194 1.5242275 0.30317851 -1.1280102 -334.05596 0 1224500 -334.05596 -334.05596 -0.063633102 -0.045008857 -0.052938814 -0.092951634 -334.05596 0 1224600 -334.05596 -334.05596 -0.22673092 -0.096880445 -0.20123594 -0.38207637 -334.05596 0 1224700 -334.05596 -334.05596 0.00057228552 0.0035455239 0.0011584182 -0.0029870856 -334.05596 0 1224777 -334.05596 -334.05596 0.0023315434 0.0037456994 0.0043374287 -0.0010884979 -334.05596 0 Loop time of 15.7108 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 = -334.055752252 -334.055955439 -334.055955439 Force two-norm initial, final = 0.238085 7.00649e-06 Force max component initial, final = 0.196996 5.1858e-06 Final line search alpha, max atom move = 1 5.1858e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.481 | 14.481 | 14.481 | 0.0 | 92.17 Neigh | 0.19711 | 0.19711 | 0.19711 | 0.0 | 1.25 Comm | 0.26644 | 0.26644 | 0.26644 | 0.0 | 1.70 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.017549 | 0.017549 | 0.017549 | 0.0 | 0.11 Other | | 0.7481 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45860 ave 45860 max 45860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45860 Ave neighs/atom = 395.345 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 : 1224777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224777 -334.04992 -334.04992 -5.4718621 -35.831181 -2.0725696 21.488164 -334.04992 0 1224800 -334.04994 -334.04994 -0.099522369 0.41380411 -1.3700509 0.65767973 -334.04994 0 1224900 -334.04994 -334.04994 -0.62861053 -2.0152373 -0.28298374 0.41238949 -334.04994 0 1225000 -334.04994 -334.04994 -0.25599772 0.70986729 -1.2368675 -0.24099295 -334.04994 0 1225100 -334.04994 -334.04994 -0.34199407 -0.28703815 0.00087590789 -0.73981997 -334.04994 0 1225200 -334.04994 -334.04994 -0.051937902 -0.088743962 -0.041009716 -0.026060027 -334.04994 0 1225300 -334.04994 -334.04994 0.00079381808 -0.00050054797 0.0026814943 0.00020050796 -334.04994 0 1225326 -334.04994 -334.04994 0.009223565 0.014902942 0.00082765964 0.011940093 -334.04994 0 Loop time of 15.5034 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.049922354 -334.049943514 -334.049943514 Force two-norm initial, final = 0.0532818 2.29218e-05 Force max component initial, final = 0.0428408 1.78187e-05 Final line search alpha, max atom move = 1 1.78187e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.468 | 14.468 | 14.468 | 0.0 | 93.32 Neigh | 0.096339 | 0.096339 | 0.096339 | 0.0 | 0.62 Comm | 0.23564 | 0.23564 | 0.23564 | 0.0 | 1.52 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.01 Other | | 0.7023 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45892 ave 45892 max 45892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45892 Ave neighs/atom = 395.621 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225326 -334.06314 -334.06314 -31.949699 35.74178 -21.835667 -109.75521 -334.06314 0 1225400 -334.06322 -334.06322 -0.69106935 -0.62712443 -0.69390186 -0.75218175 -334.06322 0 1225500 -334.06322 -334.06322 -0.23652327 0.25652576 -0.25826123 -0.70783433 -334.06322 0 1225600 -334.06322 -334.06322 -0.15604507 -0.24776266 0.09004128 -0.31041384 -334.06322 0 1225700 -334.06322 -334.06322 -0.10119223 -0.15930385 -0.14133963 -0.0029331913 -334.06322 0 1225800 -334.06322 -334.06322 0.11532563 0.13927091 0.12360516 0.083100833 -334.06322 0 1225900 -334.06322 -334.06322 -0.0022286759 -0.00097465903 -0.029752349 0.024040981 -334.06322 0 1226000 -334.06322 -334.06322 0.00014092776 0.00034299993 0.00038490301 -0.00030511965 -334.06322 0 1226100 -334.06322 -334.06322 5.4649586e-06 7.2707129e-06 -1.1331011e-06 1.0257264e-05 -334.06322 0 1226121 -334.06322 -334.06322 -1.8836339e-07 -1.4044289e-06 1.0548924e-06 -2.155537e-07 -334.06322 0 Loop time of 22.5277 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 = -334.063144536 -334.06321729 -334.06321729 Force two-norm initial, final = 0.144528 2.12291e-09 Force max component initial, final = 0.131226 1.67904e-09 Final line search alpha, max atom move = 1 1.67904e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.847 | 20.847 | 20.847 | 0.0 | 92.54 Neigh | 0.21565 | 0.21565 | 0.21565 | 0.0 | 0.96 Comm | 0.33408 | 0.33408 | 0.33408 | 0.0 | 1.48 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.034262 | 0.034262 | 0.034262 | 0.0 | 0.15 Other | | 1.096 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45916 ave 45916 max 45916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45916 Ave neighs/atom = 395.828 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 : 1226121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226121 -334.09515 -334.09515 -45.956763 121.52342 -35.893982 -223.49973 -334.09515 0 1226200 -334.09549 -334.09549 1.7667522 -4.3642724 4.9935985 4.6709304 -334.09549 0 1226300 -334.0955 -334.0955 0.2828186 1.406554 0.47947562 -1.0375738 -334.0955 0 1226400 -334.0955 -334.0955 0.4624014 1.3395132 0.32397538 -0.27628438 -334.0955 0 1226500 -334.0955 -334.0955 0.1705185 0.40254626 -0.21768304 0.32669227 -334.0955 0 1226600 -334.0955 -334.0955 -0.14106258 -0.15951715 -0.12860489 -0.13506571 -334.0955 0 1226700 -334.0955 -334.0955 0.018624378 -0.0038321484 0.056535789 0.0031694918 -334.0955 0 1226800 -334.0955 -334.0955 0.0011866519 0.0066073077 -0.0067640662 0.0037167142 -334.0955 0 1226831 -334.0955 -334.0955 1.5964429e-05 -0.00083797824 0.0010009272 -0.00011505571 -334.0955 0 Loop time of 20.3273 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.095151117 -334.095500179 -334.095500179 Force two-norm initial, final = 0.316139 1.94785e-06 Force max component initial, final = 0.267208 1.19662e-06 Final line search alpha, max atom move = 1 1.19662e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.352 | 18.352 | 18.352 | 0.0 | 90.28 Neigh | 0.60109 | 0.60109 | 0.60109 | 0.0 | 2.96 Comm | 0.39536 | 0.39536 | 0.39536 | 0.0 | 1.94 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0015903 | 0.0015903 | 0.0015903 | 0.0 | 0.01 Other | | 0.9772 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45953 ave 45953 max 45953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45953 Ave neighs/atom = 396.147 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 : 1226831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226831 -334.14494 -334.14494 -70.26774 181.91512 -38.793014 -353.92532 -334.14494 0 1226900 -334.14574 -334.14574 2.4560796 0.67266419 8.6789778 -1.9834031 -334.14574 0 1227000 -334.14576 -334.14576 0.076109283 -0.029198165 0.81785367 -0.56032766 -334.14576 0 1227100 -334.14576 -334.14576 -0.038400338 0.2720842 -0.24325779 -0.14402743 -334.14576 0 1227200 -334.14576 -334.14576 0.21678416 0.10551531 0.33598207 0.20885509 -334.14576 0 1227300 -334.14576 -334.14576 -0.0036653206 -0.015679056 -0.0086832428 0.013366337 -334.14576 0 1227400 -334.14576 -334.14576 -2.6517158e-05 0.00010203778 -0.00055831905 0.0003767298 -334.14576 0 1227500 -334.14576 -334.14576 9.7356875e-06 1.1777653e-05 -3.491874e-08 1.7464328e-05 -334.14576 0 1227600 -334.14576 -334.14576 -2.9123515e-07 -3.4525759e-07 -2.8217301e-07 -2.4627487e-07 -334.14576 0 1227687 -334.14576 -334.14576 -1.264983e-08 -6.471217e-08 1.1399875e-09 2.5622693e-08 -334.14576 0 Loop time of 24.2144 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 = -334.144940767 -334.145759238 -334.145759238 Force two-norm initial, final = 0.491557 8.46571e-11 Force max component initial, final = 0.423103 7.73407e-11 Final line search alpha, max atom move = 1 7.73407e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.891 | 21.891 | 21.891 | 0.0 | 90.41 Neigh | 0.58149 | 0.58149 | 0.58149 | 0.0 | 2.40 Comm | 0.48296 | 0.48296 | 0.48296 | 0.0 | 1.99 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.022254 | 0.022254 | 0.022254 | 0.0 | 0.09 Other | | 1.236 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45970 ave 45970 max 45970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45970 Ave neighs/atom = 396.293 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 : 1227687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227687 -334.21077 -334.21077 -86.678391 237.05319 -49.562056 -447.52631 -334.21077 0 1227700 -334.21193 -334.21193 69.057754 -7.0257809 151.51929 62.679755 -334.21193 0 1227800 -334.21216 -334.21216 1.2831439 0.22383921 1.1377284 2.4878642 -334.21216 0 1227900 -334.21216 -334.21216 -0.26172922 -0.25212936 -0.2094134 -0.3236449 -334.21216 0 1228000 -334.21216 -334.21216 -0.23443408 -0.21811871 -0.31292033 -0.17226321 -334.21216 0 1228100 -334.21216 -334.21216 0.048159803 -0.028296875 0.11266882 0.060107461 -334.21216 0 1228200 -334.21216 -334.21216 0.0011733863 0.019468078 -0.0045810473 -0.011366872 -334.21216 0 1228300 -334.21216 -334.21216 0.022779285 0.034913916 0.007392215 0.026031725 -334.21216 0 1228400 -334.21216 -334.21216 -0.002563873 -0.010980122 -0.0079912224 0.011279726 -334.21216 0 1228500 -334.21216 -334.21216 -2.9106881e-07 -2.4199455e-06 8.5052428e-07 6.9621484e-07 -334.21216 0 1228600 -334.21216 -334.21216 7.3869685e-08 4.3428122e-07 -4.6189054e-07 2.4921837e-07 -334.21216 0 1228684 -334.21216 -334.21216 4.1416483e-09 8.0129221e-09 1.4582312e-09 2.9537917e-09 -334.21216 0 Loop time of 28.5976 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 = -334.210770405 -334.212160509 -334.212160509 Force two-norm initial, final = 0.626302 1.22288e-11 Force max component initial, final = 0.534933 9.57464e-12 Final line search alpha, max atom move = 1 9.57464e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.761 | 25.761 | 25.761 | 0.0 | 90.08 Neigh | 0.53845 | 0.53845 | 0.53845 | 0.0 | 1.88 Comm | 0.69171 | 0.69171 | 0.69171 | 0.0 | 2.42 Output | 0.020865 | 0.020865 | 0.020865 | 0.0 | 0.07 Modify | 0.0022023 | 0.0022023 | 0.0022023 | 0.0 | 0.01 Other | | 1.584 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46013 ave 46013 max 46013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46013 Ave neighs/atom = 396.664 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 : 1228684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228684 -334.29022 -334.29022 -106.69946 275.51058 -67.132923 -528.47604 -334.29022 0 1228700 -334.29186 -334.29186 -3.6458687 -11.379043 10.125488 -9.6840517 -334.29186 0 1228800 -334.29216 -334.29216 -2.3268352 3.0130187 -0.20187252 -9.7916518 -334.29216 0 1228900 -334.29217 -334.29217 0.47718266 -0.98967238 0.4248807 1.9963397 -334.29217 0 1229000 -334.29217 -334.29217 -0.98331861 -1.191908 -0.78759038 -0.97045741 -334.29217 0 1229100 -334.29217 -334.29217 0.034061833 0.066859014 -0.1242689 0.15959539 -334.29217 0 1229200 -334.29217 -334.29217 0.0022601659 -0.006393754 0.0069482879 0.0062259636 -334.29217 0 1229259 -334.29217 -334.29217 -0.00044463007 -0.000795797 0.00091441905 -0.0014525123 -334.29217 0 Loop time of 16.8453 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 = -334.290215829 -334.292173038 -334.292173038 Force two-norm initial, final = 0.738603 3.27432e-06 Force max component initial, final = 0.63159 1.73613e-06 Final line search alpha, max atom move = 1 1.73613e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.731 | 14.731 | 14.731 | 0.0 | 87.45 Neigh | 0.79777 | 0.79777 | 0.79777 | 0.0 | 4.74 Comm | 0.28584 | 0.28584 | 0.28584 | 0.0 | 1.70 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.021702 | 0.021702 | 0.021702 | 0.0 | 0.13 Other | | 1.009 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46029 ave 46029 max 46029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46029 Ave neighs/atom = 396.802 Neighbor list builds = 85 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229259 -334.37944 -334.37944 -111.02003 314.88285 -68.444378 -579.49856 -334.37944 0 1229300 -334.38163 -334.38163 37.687359 41.475937 25.162724 46.423418 -334.38163 0 1229400 -334.38188 -334.38188 -2.1571942 -0.90351277 -3.4443352 -2.1237347 -334.38188 0 1229500 -334.38188 -334.38188 -0.36619995 -2.5337585 1.034416 0.40074264 -334.38188 0 1229600 -334.38188 -334.38188 0.054857788 -0.029588435 0.010045886 0.18411591 -334.38188 0 1229700 -334.38188 -334.38188 0.075500608 0.099207141 0.067100591 0.060194094 -334.38188 0 1229800 -334.38188 -334.38188 -0.0015383895 -0.0019689275 -0.0019501544 -0.00069608648 -334.38188 0 1229806 -334.38188 -334.38188 -0.011911027 -0.0087947721 -0.0052207268 -0.021717582 -334.38188 0 Loop time of 16.0553 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 = -334.379436505 -334.381883106 -334.381883106 Force two-norm initial, final = 0.816773 2.87644e-05 Force max component initial, final = 0.692445 2.59543e-05 Final line search alpha, max atom move = 1 2.59543e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.355 | 14.355 | 14.355 | 0.0 | 89.41 Neigh | 0.7194 | 0.7194 | 0.7194 | 0.0 | 4.48 Comm | 0.36476 | 0.36476 | 0.36476 | 0.0 | 2.27 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.01 Other | | 0.6145 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46057 ave 46057 max 46057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46057 Ave neighs/atom = 397.043 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 : 1229806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229806 -334.47376 -334.47376 -116.26659 327.56767 -79.144402 -597.22305 -334.47376 0 1229900 -334.4764 -334.4764 -2.0840787 1.2542614 -22.764729 15.258231 -334.4764 0 1230000 -334.47645 -334.47645 0.021292247 0.78335077 -2.4190893 1.6996153 -334.47645 0 1230100 -334.47645 -334.47645 0.41245084 0.23806888 1.0042758 -0.0049921254 -334.47645 0 1230200 -334.47645 -334.47645 -0.15290445 0.68872576 -0.23927749 -0.90816161 -334.47645 0 1230300 -334.47645 -334.47645 -0.0012998345 -0.0038945374 -0.0058762158 0.0058712496 -334.47645 0 1230400 -334.47645 -334.47645 -6.8233399e-05 -0.00018427498 -6.654914e-05 4.612392e-05 -334.47645 0 1230500 -334.47645 -334.47645 -2.9757861e-06 -5.1050646e-06 -2.8713032e-06 -9.5099051e-07 -334.47645 0 1230550 -334.47645 -334.47645 -3.3741444e-06 -3.1345142e-06 -3.6212879e-06 -3.3666311e-06 -334.47645 0 Loop time of 22.0401 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 = -334.4737553 -334.47645287 -334.47645287 Force two-norm initial, final = 0.845242 7.05372e-09 Force max component initial, final = 0.71349 4.32604e-09 Final line search alpha, max atom move = 1 4.32604e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.383 | 19.383 | 19.383 | 0.0 | 87.95 Neigh | 1.2279 | 1.2279 | 1.2279 | 0.0 | 5.57 Comm | 0.41746 | 0.41746 | 0.41746 | 0.0 | 1.89 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0016272 | 0.0016272 | 0.0016272 | 0.0 | 0.01 Other | | 1.009 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46089 ave 46089 max 46089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46089 Ave neighs/atom = 397.319 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230550 -334.56708 -334.56708 -113.7985 319.86086 -70.855786 -590.40058 -334.56708 0 1230600 -334.56962 -334.56962 3.2472906 15.630614 -14.238707 8.3499648 -334.56962 0 1230700 -334.56974 -334.56974 5.687917 12.120448 5.0464598 -0.10315628 -334.56974 0 1230800 -334.56975 -334.56975 -0.19926016 0.40075341 -0.30813694 -0.69039693 -334.56975 0 1230900 -334.56975 -334.56975 -0.56813382 -0.30319716 -0.99827255 -0.40293175 -334.56975 0 1230978 -334.56975 -334.56975 -0.0248989 -0.00091329762 -0.038250071 -0.035533331 -334.56975 0 Loop time of 12.9897 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.567076115 -334.569745916 -334.569745916 Force two-norm initial, final = 0.832081 6.44741e-05 Force max component initial, final = 0.705206 4.5685e-05 Final line search alpha, max atom move = 1 4.5685e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.15 | 11.15 | 11.15 | 0.0 | 85.84 Neigh | 1.0836 | 1.0836 | 1.0836 | 0.0 | 8.34 Comm | 0.23631 | 0.23631 | 0.23631 | 0.0 | 1.82 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.01 Other | | 0.5184 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46101 ave 46101 max 46101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46101 Ave neighs/atom = 397.422 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 : 1230978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230978 -334.65269 -334.65269 -101.81039 292.64202 -61.179392 -536.89379 -334.65269 0 1231000 -334.6546 -334.6546 10.099527 5.1837852 36.264228 -11.149431 -334.6546 0 1231100 -334.65491 -334.65491 4.4229818 -3.1794664 13.031899 3.416513 -334.65491 0 1231200 -334.65492 -334.65492 -0.089666643 -2.4090925 0.7358378 1.4042548 -334.65492 0 1231300 -334.65492 -334.65492 -0.025263769 -0.12067792 0.99122711 -0.94634049 -334.65492 0 1231400 -334.65492 -334.65492 0.39775465 0.23569591 0.62494939 0.33261864 -334.65492 0 1231500 -334.65492 -334.65492 -0.0067852932 -0.0053265113 -0.011389152 -0.0036402166 -334.65492 0 1231567 -334.65492 -334.65492 -0.00022752247 0.00027884881 -0.0002506779 -0.00071073834 -334.65492 0 Loop time of 17.3145 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 = -334.652687547 -334.654920549 -334.654920549 Force two-norm initial, final = 0.757213 1.13993e-06 Force max component initial, final = 0.641172 8.48932e-07 Final line search alpha, max atom move = 1 8.48932e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.255 | 15.255 | 15.255 | 0.0 | 88.11 Neigh | 0.88945 | 0.88945 | 0.88945 | 0.0 | 5.14 Comm | 0.28672 | 0.28672 | 0.28672 | 0.0 | 1.66 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.01 Other | | 0.8814 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46138 ave 46138 max 46138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46138 Ave neighs/atom = 397.741 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 : 1231567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231567 -334.723 -334.723 -87.828535 231.00313 -48.943825 -445.5449 -334.723 0 1231600 -334.7244 -334.7244 -4.6640983 1.2696688 1.147962 -16.409926 -334.7244 0 1231700 -334.72455 -334.72455 0.18052537 -0.64606108 -2.9718237 4.1594609 -334.72455 0 1231800 -334.72456 -334.72456 0.35663113 -2.3644962 -0.31815462 3.7525442 -334.72456 0 1231900 -334.72456 -334.72456 -0.10889537 -0.14622122 -0.099670128 -0.080794762 -334.72456 0 1232000 -334.72456 -334.72456 0.0038810887 -0.02943823 0.0027285816 0.038352915 -334.72456 0 1232080 -334.72456 -334.72456 -0.0027280129 -0.013802268 -0.020875859 0.026494088 -334.72456 0 Loop time of 14.9321 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 = -334.723004884 -334.72455888 -334.72455888 Force two-norm initial, final = 0.621432 4.38844e-05 Force max component initial, final = 0.531997 3.16397e-05 Final line search alpha, max atom move = 1 3.16397e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.747 | 13.747 | 13.747 | 0.0 | 92.07 Neigh | 0.38259 | 0.38259 | 0.38259 | 0.0 | 2.56 Comm | 0.19014 | 0.19014 | 0.19014 | 0.0 | 1.27 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.01 Other | | 0.6106 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46147 ave 46147 max 46147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46147 Ave neighs/atom = 397.819 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232080 -334.77121 -334.77121 -55.87856 151.53614 -27.267668 -291.90415 -334.77121 0 1232100 -334.77181 -334.77181 47.385888 30.445376 118.32253 -6.6102382 -334.77181 0 1232200 -334.77191 -334.77191 0.45917046 -0.054535837 -5.0113876 6.4434348 -334.77191 0 1232300 -334.77191 -334.77191 -0.36430705 -0.47293227 -0.76373347 0.1437446 -334.77191 0 1232351 -334.77191 -334.77191 0.081427085 0.097739104 0.078934027 0.067608125 -334.77191 0 Loop time of 8.00193 on 1 procs for 271 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.771205505 -334.77191221 -334.77191221 Force two-norm initial, final = 0.407848 0.000172601 Force max component initial, final = 0.348495 0.000116659 Final line search alpha, max atom move = 1 0.000116659 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9996 | 6.9996 | 6.9996 | 0.0 | 87.47 Neigh | 0.45304 | 0.45304 | 0.45304 | 0.0 | 5.66 Comm | 0.16074 | 0.16074 | 0.16074 | 0.0 | 2.01 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.01 Other | | 0.3878 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46104 ave 46104 max 46104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46104 Ave neighs/atom = 397.448 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 : 1232351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232351 -334.7919 -334.7919 -12.685517 61.76656 8.7867206 -108.60983 -334.7919 0 1232400 -334.79203 -334.79203 4.6145241 3.25595 4.2505986 6.3370236 -334.79203 0 1232500 -334.79204 -334.79204 1.9294737 2.9440401 1.8031711 1.0412099 -334.79204 0 1232600 -334.79204 -334.79204 -0.42110514 -1.3907425 -0.21372448 0.34115153 -334.79204 0 1232700 -334.79204 -334.79204 -0.56209609 -0.22315591 -0.55574792 -0.90738444 -334.79204 0 1232800 -334.79204 -334.79204 0.0031532229 0.011515357 -0.012634636 0.010578948 -334.79204 0 1232900 -334.79204 -334.79204 -0.00019731209 -0.00084643348 -0.0011154205 0.0013699177 -334.79204 0 1233000 -334.79204 -334.79204 0.0012157851 0.0017443847 0.0020115481 -0.00010857764 -334.79204 0 1233003 -334.79204 -334.79204 1.9094726e-06 1.8652932e-05 0.00020796759 -0.00022089211 -334.79204 0 Loop time of 18.5582 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 = -334.791897048 -334.792037233 -334.792037233 Force two-norm initial, final = 0.156962 5.36993e-07 Force max component initial, final = 0.129655 2.63708e-07 Final line search alpha, max atom move = 1 2.63708e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.495 | 17.495 | 17.495 | 0.0 | 94.27 Neigh | 0.116 | 0.116 | 0.116 | 0.0 | 0.63 Comm | 0.253 | 0.253 | 0.253 | 0.0 | 1.36 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 0.01 Other | | 0.6921 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46122 ave 46122 max 46122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46122 Ave neighs/atom = 397.603 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233003 -334.78285 -334.78285 12.53463 -42.290405 22.119264 57.77503 -334.78285 0 1233100 -334.78289 -334.78289 -0.25245251 -1.1902203 0.2214309 0.21143182 -334.78289 0 1233200 -334.78289 -334.78289 -0.45753599 0.12964511 -1.4176007 -0.08465233 -334.78289 0 1233300 -334.78289 -334.78289 -0.022510985 0.14823422 -0.24920972 0.033442549 -334.78289 0 1233400 -334.78289 -334.78289 -0.14848879 0.13878458 -0.59647675 0.01222579 -334.78289 0 1233500 -334.78289 -334.78289 -0.031341514 -0.098654212 -0.0013080529 0.0059377246 -334.78289 0 1233600 -334.78289 -334.78289 -0.0026496065 -0.00067609578 -0.0081651756 0.00089245189 -334.78289 0 1233700 -334.78289 -334.78289 -0.0008399992 0.0061966202 -0.00050627898 -0.0082103389 -334.78289 0 1233800 -334.78289 -334.78289 -1.4569561e-06 -2.0763988e-06 -1.0081905e-06 -1.2862791e-06 -334.78289 0 1233890 -334.78289 -334.78289 -6.3952386e-08 -5.6294184e-08 -5.7042157e-08 -7.8520818e-08 -334.78289 0 Loop time of 24.8949 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.782846617 -334.782893897 -334.782893897 Force two-norm initial, final = 0.0936777 1.34807e-10 Force max component initial, final = 0.0689688 9.37322e-11 Final line search alpha, max atom move = 1 9.37322e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.429 | 23.429 | 23.429 | 0.0 | 94.11 Neigh | 0.089043 | 0.089043 | 0.089043 | 0.0 | 0.36 Comm | 0.34769 | 0.34769 | 0.34769 | 0.0 | 1.40 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.0019855 | 0.0019855 | 0.0019855 | 0.0 | 0.01 Other | | 1.027 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46114 ave 46114 max 46114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46114 Ave neighs/atom = 397.534 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 : 1233890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233890 -334.74532 -334.74532 54.046137 -144.7329 55.940763 250.93055 -334.74532 0 1233900 -334.74568 -334.74568 -5.8252589 0.23370538 -18.868199 1.1587164 -334.74568 0 1234000 -334.7458 -334.7458 2.9779758 2.6943914 -0.093861666 6.3333978 -334.7458 0 1234100 -334.7458 -334.7458 -0.37143823 0.81430986 -0.53621567 -1.3924089 -334.7458 0 1234200 -334.7458 -334.7458 0.024356306 -0.26064696 -0.80325381 1.1369697 -334.7458 0 1234300 -334.74581 -334.74581 0.014532084 0.060621915 0.027713545 -0.044739207 -334.74581 0 1234400 -334.74581 -334.74581 -0.038832987 -0.078948869 -0.031318259 -0.0062318329 -334.74581 0 1234500 -334.74581 -334.74581 0.0033172731 0.0031377217 0.0038792918 0.0029348059 -334.74581 0 1234600 -334.74581 -334.74581 -1.8439286e-06 0.0036320429 -0.0038350511 0.00019747643 -334.74581 0 1234700 -334.74581 -334.74581 -3.7899202e-07 -3.5182476e-07 -3.8176668e-07 -4.0338461e-07 -334.74581 0 1234713 -334.74581 -334.74581 5.66011e-08 1.7444686e-06 7.1063873e-07 -2.285304e-06 -334.74581 0 Loop time of 23.4338 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 = -334.745323328 -334.745805666 -334.745805666 Force two-norm initial, final = 0.362714 3.54267e-09 Force max component initial, final = 0.299553 2.7279e-09 Final line search alpha, max atom move = 1 2.7279e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.658 | 21.658 | 21.658 | 0.0 | 92.42 Neigh | 0.36752 | 0.36752 | 0.36752 | 0.0 | 1.57 Comm | 0.34872 | 0.34872 | 0.34872 | 0.0 | 1.49 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.0018001 | 0.0018001 | 0.0018001 | 0.0 | 0.01 Other | | 1.057 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46110 ave 46110 max 46110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46110 Ave neighs/atom = 397.5 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234713 -334.68379 -334.68379 82.596887 -229.69732 72.742985 404.745 -334.68379 0 1234800 -334.68503 -334.68503 2.7222833 -4.7066055 -9.1142847 21.98774 -334.68503 0 1234900 -334.68504 -334.68504 -0.21234433 -0.28186024 -0.62529263 0.27011988 -334.68504 0 1235000 -334.68504 -334.68504 -0.96037072 -0.0619359 0.073729576 -2.8929058 -334.68504 0 1235100 -334.68504 -334.68504 -0.19095452 0.34586133 -1.1586459 0.23992098 -334.68504 0 1235200 -334.68504 -334.68504 0.0039090079 -0.023582838 0.039617313 -0.004307452 -334.68504 0 1235300 -334.68504 -334.68504 -0.0003218824 0.0016740776 -0.0031694543 0.00052972952 -334.68504 0 1235400 -334.68504 -334.68504 -6.362603e-05 -0.00012975381 -5.7697799e-05 -3.4264825e-06 -334.68504 0 1235460 -334.68504 -334.68504 8.1688467e-08 2.5372689e-06 -3.168005e-06 8.7580144e-07 -334.68504 0 Loop time of 21.4356 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.683790511 -334.685040699 -334.685040699 Force two-norm initial, final = 0.579581 2.1883e-08 Force max component initial, final = 0.483209 5.632e-09 Final line search alpha, max atom move = 1 5.632e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.431 | 19.431 | 19.431 | 0.0 | 90.65 Neigh | 0.48323 | 0.48323 | 0.48323 | 0.0 | 2.25 Comm | 0.4718 | 0.4718 | 0.4718 | 0.0 | 2.20 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.01 Other | | 1.048 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 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 : 1235460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235460 -334.605 -334.605 105.39034 -286.40921 87.494009 515.08621 -334.605 0 1235500 -334.60688 -334.60688 -46.067515 -122.54806 -17.316763 1.6622787 -334.60688 0 1235600 -334.60698 -334.60698 -0.91731567 -2.803563 -1.223111 1.274727 -334.60698 0 1235700 -334.60699 -334.60699 -0.40564442 -0.45947604 -0.15313024 -0.60432697 -334.60699 0 1235800 -334.60699 -334.60699 0.30150495 0.23560349 0.30050523 0.36840614 -334.60699 0 1235887 -334.60699 -334.60699 -0.001582664 0.0016006368 0.0017195298 -0.0080681585 -334.60699 0 Loop time of 12.649 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.604999904 -334.606990009 -334.606990009 Force two-norm initial, final = 0.733986 1.59253e-05 Force max component initial, final = 0.615016 9.63195e-06 Final line search alpha, max atom move = 1 9.63195e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.19 | 11.19 | 11.19 | 0.0 | 88.46 Neigh | 0.65855 | 0.65855 | 0.65855 | 0.0 | 5.21 Comm | 0.13923 | 0.13923 | 0.13923 | 0.0 | 1.10 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.01 Other | | 0.6604 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46060 ave 46060 max 46060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46060 Ave neighs/atom = 397.069 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 : 1235887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235887 -334.51652 -334.51652 119.02985 -328.01574 91.292868 593.81241 -334.51652 0 1235900 -334.51858 -334.51858 -34.83215 -3.3943655 -75.837985 -25.2641 -334.51858 0 1236000 -334.51902 -334.51902 4.7564532 8.3923561 1.350946 4.5260576 -334.51902 0 1236100 -334.51903 -334.51903 -0.29541425 -0.46121517 -0.65356045 0.22853288 -334.51903 0 1236200 -334.51903 -334.51903 -0.05276625 -0.094609293 -0.15865203 0.094962576 -334.51903 0 1236300 -334.51903 -334.51903 -0.018942266 0.019851102 -0.11581431 0.039136409 -334.51903 0 1236400 -334.51903 -334.51903 0.00088411457 0.0089534344 -0.012953866 0.0066527758 -334.51903 0 1236500 -334.51903 -334.51903 0.00052119689 0.0010097212 -5.2721256e-05 0.00060659068 -334.51903 0 1236566 -334.51903 -334.51903 1.9457673e-05 -0.00046614441 7.1432661e-05 0.00045308476 -334.51903 0 Loop time of 19.608 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 = -334.516518349 -334.519030452 -334.519030452 Force two-norm initial, final = 0.842638 7.9746e-07 Force max component initial, final = 0.70913 5.56942e-07 Final line search alpha, max atom move = 1 5.56942e-07 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.84 | 17.84 | 17.84 | 0.0 | 90.98 Neigh | 0.55089 | 0.55089 | 0.55089 | 0.0 | 2.81 Comm | 0.45542 | 0.45542 | 0.45542 | 0.0 | 2.32 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0014732 | 0.0014732 | 0.0014732 | 0.0 | 0.01 Other | | 0.76 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46026 ave 46026 max 46026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46026 Ave neighs/atom = 396.776 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 : 1236566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236566 -334.57617 -334.57617 -72.5861 8.9232722 142.554 -369.23558 -334.57617 0 1236600 -334.57707 -334.57707 -6.1900045 -33.737205 3.2097518 11.95744 -334.57707 0 1236700 -334.57718 -334.57718 -7.9450334 -5.0450421 -12.25668 -6.5333779 -334.57718 0 1236800 -334.57718 -334.57718 2.0538573 1.1838669 3.0060629 1.971642 -334.57718 0 1236900 -334.57718 -334.57718 -0.059379073 0.6090967 -0.59632932 -0.19090461 -334.57718 0 1237000 -334.57718 -334.57718 -0.0103663 -0.22109483 0.38257073 -0.1925748 -334.57718 0 1237070 -334.57718 -334.57718 0.0021960237 0.00044794423 0.0033862302 0.0027538967 -334.57718 0 Loop time of 15.5109 on 1 procs for 504 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.576174497 -334.577184211 -334.577184211 Force two-norm initial, final = 0.489804 6.92628e-06 Force max component initial, final = 0.441021 4.04364e-06 Final line search alpha, max atom move = 1 4.04364e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.226 | 13.226 | 13.226 | 0.0 | 85.27 Neigh | 1.1368 | 1.1368 | 1.1368 | 0.0 | 7.33 Comm | 0.55997 | 0.55997 | 0.55997 | 0.0 | 3.61 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.01 Other | | 0.5863 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46018 ave 46018 max 46018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46018 Ave neighs/atom = 396.707 Neighbor list builds = 147 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 : 1237070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237070 -334.49051 -334.49051 109.74455 -350.35778 120.33899 559.25243 -334.49051 0 1237100 -334.49262 -334.49262 7.3496605 25.133544 -2.500809 -0.58375308 -334.49262 0 1237200 -334.49279 -334.49279 1.2600773 1.2572124 4.4340026 -1.910983 -334.49279 0 1237300 -334.49279 -334.49279 0.15806138 0.47768981 -0.80219505 0.79868936 -334.49279 0 1237400 -334.49279 -334.49279 0.14280209 -0.043429922 0.18264946 0.28918673 -334.49279 0 1237500 -334.49279 -334.49279 0.00019345291 0.00066393282 0.0051452799 -0.005228854 -334.49279 0 1237600 -334.49279 -334.49279 0.00014757488 0.00019705602 8.9367168e-05 0.00015630146 -334.49279 0 1237700 -334.49279 -334.49279 -9.0386193e-09 -2.1160378e-06 3.2407279e-06 -1.1518059e-06 -334.49279 0 1237748 -334.49279 -334.49279 -2.2816342e-08 8.2464441e-08 -5.7858659e-08 -9.3054809e-08 -334.49279 0 Loop time of 19.5964 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 = -334.490508367 -334.492788823 -334.492788823 Force two-norm initial, final = 0.824599 2.39217e-10 Force max component initial, final = 0.667905 1.11116e-10 Final line search alpha, max atom move = 1 1.11116e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.681 | 17.681 | 17.681 | 0.0 | 90.23 Neigh | 0.45336 | 0.45336 | 0.45336 | 0.0 | 2.31 Comm | 0.36989 | 0.36989 | 0.36989 | 0.0 | 1.89 Output | 0.020602 | 0.020602 | 0.020602 | 0.0 | 0.11 Modify | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 0.01 Other | | 1.07 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46006 ave 46006 max 46006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46006 Ave neighs/atom = 396.603 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 : 1237748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237748 -334.40797 -334.40797 108.25616 -339.27139 109.68725 554.35264 -334.40797 0 1237800 -334.41006 -334.41006 -12.155424 5.1807039 -18.292441 -23.354534 -334.41006 0 1237900 -334.41015 -334.41015 9.2799801 -1.1444483 13.679687 15.304701 -334.41015 0 1238000 -334.41015 -334.41015 -1.1410512 -0.87282116 -1.0914848 -1.4588477 -334.41015 0 1238100 -334.41015 -334.41015 -0.59472198 -2.1731177 2.2293015 -1.8403497 -334.41015 0 1238200 -334.41015 -334.41015 -0.0037261551 0.0057308126 0.0032752957 -0.020184574 -334.41015 0 1238291 -334.41015 -334.41015 -0.00036142056 0.0013833885 -0.00089278384 -0.0015748663 -334.41015 0 Loop time of 15.6602 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 = -334.407974207 -334.410149342 -334.410149342 Force two-norm initial, final = 0.810254 4.05958e-06 Force max component initial, final = 0.662162 1.88086e-06 Final line search alpha, max atom move = 1 1.88086e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.14 | 14.14 | 14.14 | 0.0 | 90.29 Neigh | 0.54336 | 0.54336 | 0.54336 | 0.0 | 3.47 Comm | 0.3008 | 0.3008 | 0.3008 | 0.0 | 1.92 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.021644 | 0.021644 | 0.021644 | 0.0 | 0.14 Other | | 0.6547 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45979 ave 45979 max 45979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45979 Ave neighs/atom = 396.371 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 : 1238291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238291 -334.33284 -334.33284 101.34491 -302.20287 95.819754 510.41785 -334.33284 0 1238300 -334.33423 -334.33423 -18.366956 -23.835191 4.372346 -35.638024 -334.33423 0 1238400 -334.33465 -334.33465 1.0454004 0.21091321 5.1521356 -2.2268475 -334.33465 0 1238500 -334.33465 -334.33465 0.91457595 0.47149228 1.5363087 0.73592689 -334.33465 0 1238600 -334.33465 -334.33465 0.3459261 1.0456433 0.42652322 -0.43438824 -334.33465 0 1238700 -334.33465 -334.33465 -0.061648681 -0.38291321 -0.012212296 0.21017946 -334.33465 0 1238800 -334.33465 -334.33465 -0.00098697859 0.00831959 -0.0036217557 -0.0076587701 -334.33465 0 1238900 -334.33465 -334.33465 0.013151067 0.0090464213 0.010496329 0.01991045 -334.33465 0 1239000 -334.33465 -334.33465 3.5079993e-06 0.00015836286 -1.1762837e-05 -0.00013607602 -334.33465 0 Loop time of 20.1717 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 = -334.332843302 -334.334647997 -334.334647997 Force two-norm initial, final = 0.738854 3.52803e-07 Force max component initial, final = 0.609785 1.89268e-07 Final line search alpha, max atom move = 1 1.89268e-07 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.424 | 18.424 | 18.424 | 0.0 | 91.33 Neigh | 0.3383 | 0.3383 | 0.3383 | 0.0 | 1.68 Comm | 0.34865 | 0.34865 | 0.34865 | 0.0 | 1.73 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.01 Other | | 1.059 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45937 ave 45937 max 45937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45937 Ave neighs/atom = 396.009 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 : 1239000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239000 -334.26923 -334.26923 90.406064 -255.69023 82.845981 444.06245 -334.26923 0 1239100 -334.27053 -334.27053 -0.94140863 0.0052617796 -2.7278688 -0.10161888 -334.27053 0 1239200 -334.27054 -334.27054 -0.22180037 -0.39846513 -0.096844072 -0.1700919 -334.27054 0 1239300 -334.27054 -334.27054 -0.024251787 0.040262947 -0.075040545 -0.037977762 -334.27054 0 1239346 -334.27054 -334.27054 -0.019404144 -0.030113616 0.006493255 -0.034592071 -334.27054 0 Loop time of 10.0886 on 1 procs for 346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.269225048 -334.270536738 -334.270536738 Force two-norm initial, final = 0.637724 5.56032e-05 Force max component initial, final = 0.530595 4.13287e-05 Final line search alpha, max atom move = 1 4.13287e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1308 | 9.1308 | 9.1308 | 0.0 | 90.51 Neigh | 0.28295 | 0.28295 | 0.28295 | 0.0 | 2.80 Comm | 0.1298 | 0.1298 | 0.1298 | 0.0 | 1.29 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.01 Other | | 0.5442 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45920 ave 45920 max 45920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45920 Ave neighs/atom = 395.862 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 : 1239346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239346 -334.22014 -334.22014 59.770862 -213.36525 66.791809 325.88602 -334.22014 0 1239400 -334.22087 -334.22087 3.9778231 6.5434537 -1.5491703 6.9391857 -334.22087 0 1239500 -334.22089 -334.22089 0.66204867 2.7733507 -1.912203 1.1249983 -334.22089 0 1239600 -334.22089 -334.22089 0.22083222 -0.33771182 0.62104189 0.37916659 -334.22089 0 1239700 -334.22089 -334.22089 -0.048643532 -0.035488811 -0.063545559 -0.046896225 -334.22089 0 1239800 -334.22089 -334.22089 0.0023473293 -0.020745765 0.024553449 0.0032343038 -334.22089 0 1239900 -334.22089 -334.22089 9.0505996e-06 5.5839804e-06 1.152295e-05 1.0044869e-05 -334.22089 0 1239942 -334.22089 -334.22089 -1.6405535e-05 -2.61289e-05 -2.448345e-05 1.3957454e-06 -334.22089 0 Loop time of 17.076 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 = -334.220136192 -334.220892392 -334.220892392 Force two-norm initial, final = 0.485871 4.43617e-08 Force max component initial, final = 0.389448 3.12333e-08 Final line search alpha, max atom move = 1 3.12333e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.261 | 15.261 | 15.261 | 0.0 | 89.37 Neigh | 0.29427 | 0.29427 | 0.29427 | 0.0 | 1.72 Comm | 0.47519 | 0.47519 | 0.47519 | 0.0 | 2.78 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.021731 | 0.021731 | 0.021731 | 0.0 | 0.13 Other | | 1.023 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45912 ave 45912 max 45912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45912 Ave neighs/atom = 395.793 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 : 1239942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239942 -334.1876 -334.1876 48.441802 -136.29675 35.83447 245.78769 -334.1876 0 1240000 -334.18795 -334.18795 -8.2658975 -11.116991 -12.262446 -1.4182559 -334.18795 0 1240100 -334.18796 -334.18796 -0.11127438 -0.43142639 0.30139151 -0.20378826 -334.18796 0 1240200 -334.18796 -334.18796 -0.11516444 -0.09565003 -0.078294282 -0.17154899 -334.18796 0 1240300 -334.18796 -334.18796 -0.33480657 -1.396295 0.43124172 -0.039366477 -334.18796 0 1240369 -334.18796 -334.18796 0.00051941248 0.0056036053 -0.0028388286 -0.0012065392 -334.18796 0 Loop time of 12.2244 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.187602397 -334.187964202 -334.187964202 Force two-norm initial, final = 0.347104 1.43813e-05 Force max component initial, final = 0.293756 6.69841e-06 Final line search alpha, max atom move = 1 6.69841e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.415 | 11.415 | 11.415 | 0.0 | 93.38 Neigh | 0.1834 | 0.1834 | 0.1834 | 0.0 | 1.50 Comm | 0.1877 | 0.1877 | 0.1877 | 0.0 | 1.54 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.01 Other | | 0.4367 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45740 ave 45740 max 45740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45740 Ave neighs/atom = 394.31 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 : 1240369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240369 -334.17302 -334.17302 4.3024507 -76.037625 7.456557 81.488421 -334.17302 0 1240400 -334.17308 -334.17308 -1.5322251 -2.690144 -0.3845982 -1.5219332 -334.17308 0 1240500 -334.17309 -334.17309 -1.253704 0.38091259 -1.6732981 -2.4687265 -334.17309 0 1240600 -334.17309 -334.17309 0.82130666 0.46508821 1.5622521 0.43657971 -334.17309 0 1240700 -334.17309 -334.17309 -0.023884168 -0.24452874 0.22659345 -0.053717211 -334.17309 0 1240800 -334.17309 -334.17309 -0.013253141 -0.013746815 0.0031375316 -0.02915014 -334.17309 0 1240900 -334.17309 -334.17309 -1.677871e-05 0.00027389018 -9.8033929e-05 -0.00022619238 -334.17309 0 1240975 -334.17309 -334.17309 7.9987261e-07 -8.7382249e-06 1.283833e-05 -1.7004871e-06 -334.17309 0 Loop time of 17.0534 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 = -334.173017136 -334.173085973 -334.173085973 Force two-norm initial, final = 0.137904 1.89966e-08 Force max component initial, final = 0.0973994 1.5345e-08 Final line search alpha, max atom move = 1 1.5345e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.843 | 15.843 | 15.843 | 0.0 | 92.90 Neigh | 0.14498 | 0.14498 | 0.14498 | 0.0 | 0.85 Comm | 0.35437 | 0.35437 | 0.35437 | 0.0 | 2.08 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.021737 | 0.021737 | 0.021737 | 0.0 | 0.13 Other | | 0.6892 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45768 ave 45768 max 45768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45768 Ave neighs/atom = 394.552 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240975 -334.17682 -334.17682 -11.208438 5.7959164 -9.3135726 -30.107657 -334.17682 0 1241000 -334.17683 -334.17683 -0.50539491 2.0189376 -1.1116661 -2.4234562 -334.17683 0 1241100 -334.17683 -334.17683 -1.6597718 -1.6843246 -3.0195451 -0.27544579 -334.17683 0 1241200 -334.17683 -334.17683 -0.20029879 -0.34953074 -0.24163834 -0.0097272802 -334.17683 0 1241300 -334.17683 -334.17683 -0.13126043 -0.083033293 -0.073965788 -0.2367822 -334.17683 0 1241400 -334.17683 -334.17683 -0.0055271458 0.0031883343 0.0010757525 -0.020845524 -334.17683 0 1241457 -334.17683 -334.17683 6.6927848e-05 -3.5519434e-05 0.00016742269 6.8880289e-05 -334.17683 0 Loop time of 13.5061 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 = -334.176816762 -334.17683058 -334.17683058 Force two-norm initial, final = 0.0411831 2.65506e-07 Force max component initial, final = 0.0359869 2.00114e-07 Final line search alpha, max atom move = 1 2.00114e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.652 | 12.652 | 12.652 | 0.0 | 93.68 Neigh | 0.12588 | 0.12588 | 0.12588 | 0.0 | 0.93 Comm | 0.15625 | 0.15625 | 0.15625 | 0.0 | 1.16 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.01 Other | | 0.5708 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45780 ave 45780 max 45780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45780 Ave neighs/atom = 394.655 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241457 -334.19885 -334.19885 -33.027317 83.819138 -26.660753 -156.24034 -334.19885 0 1241500 -334.199 -334.199 -2.0374754 -1.5014731 8.3606074 -12.971561 -334.199 0 1241600 -334.19902 -334.19902 -0.59346025 0.091590244 -1.1910872 -0.68088376 -334.19902 0 1241700 -334.19902 -334.19902 -0.30186745 -0.41059051 -0.29979717 -0.19521467 -334.19902 0 1241800 -334.19902 -334.19902 -0.12871396 -0.19163624 -0.10231261 -0.092193035 -334.19902 0 1241878 -334.19902 -334.19902 0.0055966457 0.013994486 -0.012194797 0.014990248 -334.19902 0 Loop time of 12.3394 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.198846271 -334.199019622 -334.199019622 Force two-norm initial, final = 0.220539 2.99123e-05 Force max component initial, final = 0.186747 1.79176e-05 Final line search alpha, max atom move = 1 1.79176e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.955 | 10.955 | 10.955 | 0.0 | 88.78 Neigh | 0.70065 | 0.70065 | 0.70065 | 0.0 | 5.68 Comm | 0.16157 | 0.16157 | 0.16157 | 0.0 | 1.31 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.01 Other | | 0.521 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45976 ave 45976 max 45976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45976 Ave neighs/atom = 396.345 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241878 -334.23831 -334.23831 -62.062236 154.20985 -55.465187 -284.93138 -334.23831 0 1241900 -334.23878 -334.23878 27.239662 77.017593 6.4500056 -1.7486116 -334.23878 0 1242000 -334.23884 -334.23884 -0.14687859 -1.2995275 -0.1190491 0.97794088 -334.23884 0 1242100 -334.23884 -334.23884 -0.52237352 -0.31137526 -0.31577976 -0.93996554 -334.23884 0 1242200 -334.23884 -334.23884 -0.071706366 -0.12136232 -0.012778358 -0.080978423 -334.23884 0 1242300 -334.23884 -334.23884 0.0016998416 0.0062572312 -0.0028343338 0.0016766274 -334.23884 0 1242400 -334.23884 -334.23884 3.6815526e-05 -4.7836012e-05 -6.5977756e-05 0.00022426035 -334.23884 0 1242500 -334.23884 -334.23884 3.2479383e-07 2.265027e-06 -1.6263902e-06 3.357447e-07 -334.23884 0 1242600 -334.23884 -334.23884 -8.5001025e-09 3.9548243e-08 3.636857e-08 -1.0141712e-07 -334.23884 0 1242664 -334.23884 -334.23884 -2.8376876e-09 1.1752163e-10 -1.5976335e-09 -7.0329508e-09 -334.23884 0 Loop time of 23.1814 on 1 procs for 786 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 = -334.238311868 -334.238838137 -334.238838137 Force two-norm initial, final = 0.403229 1.36669e-11 Force max component initial, final = 0.340542 8.40607e-12 Final line search alpha, max atom move = 1 8.40607e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.197 | 21.197 | 21.197 | 0.0 | 91.44 Neigh | 0.58047 | 0.58047 | 0.58047 | 0.0 | 2.50 Comm | 0.32794 | 0.32794 | 0.32794 | 0.0 | 1.41 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.038445 | 0.038445 | 0.038445 | 0.0 | 0.17 Other | | 1.038 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46001 ave 46001 max 46001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46001 Ave neighs/atom = 396.56 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 : 1242664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242664 -334.29355 -334.29355 -81.553826 220.09601 -77.123698 -387.63379 -334.29355 0 1242700 -334.2945 -334.2945 -20.895275 -22.852617 -13.024271 -26.808936 -334.2945 0 1242800 -334.29456 -334.29456 -0.58977112 0.58665055 -0.67680511 -1.6791588 -334.29456 0 1242900 -334.29456 -334.29456 0.07650059 0.18278321 0.24387535 -0.1971568 -334.29456 0 1243000 -334.29456 -334.29456 0.014748183 -0.29837962 -0.01717337 0.35979754 -334.29456 0 1243100 -334.29456 -334.29456 0.01993045 -0.022471723 0.030842902 0.051420169 -334.29456 0 1243143 -334.29456 -334.29456 -0.0012227278 -0.00059209858 -0.00084840448 -0.0022276803 -334.29456 0 Loop time of 14.1419 on 1 procs for 479 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 = -334.293554856 -334.294555982 -334.294555982 Force two-norm initial, final = 0.555154 5.16546e-06 Force max component initial, final = 0.463243 2.66242e-06 Final line search alpha, max atom move = 1 2.66242e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.55 | 12.55 | 12.55 | 0.0 | 88.75 Neigh | 0.53929 | 0.53929 | 0.53929 | 0.0 | 3.81 Comm | 0.23846 | 0.23846 | 0.23846 | 0.0 | 1.69 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.021414 | 0.021414 | 0.021414 | 0.0 | 0.15 Other | | 0.7921 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46013 ave 46013 max 46013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46013 Ave neighs/atom = 396.664 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 : 1243143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243143 -334.36238 -334.36238 -77.64245 284.78969 -77.996974 -439.72006 -334.36238 0 1243200 -334.36377 -334.36377 -4.2611538 24.654153 -20.245873 -17.191742 -334.36377 0 1243300 -334.36382 -334.36382 2.5550407 3.7661534 1.4756417 2.4233269 -334.36382 0 1243400 -334.36382 -334.36382 2.4624623 2.678479 3.2256891 1.4832187 -334.36382 0 1243500 -334.36382 -334.36382 -2.5919705 -4.023651 -0.73462956 -3.0176309 -334.36382 0 1243600 -334.36382 -334.36382 -0.18997185 -0.046367874 -0.24305519 -0.28049249 -334.36382 0 1243700 -334.36382 -334.36382 0.00058755876 -0.002004049 0.0033169876 0.0004497377 -334.36382 0 1243727 -334.36382 -334.36382 0.0058242206 0.014473091 -0.0041618766 0.0071614469 -334.36382 0 Loop time of 16.9762 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.362377868 -334.363819479 -334.363819479 Force two-norm initial, final = 0.651265 2.00489e-05 Force max component initial, final = 0.525415 1.72874e-05 Final line search alpha, max atom move = 1 1.72874e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.37 | 15.37 | 15.37 | 0.0 | 90.54 Neigh | 0.4894 | 0.4894 | 0.4894 | 0.0 | 2.88 Comm | 0.24808 | 0.24808 | 0.24808 | 0.0 | 1.46 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0012875 | 0.0012875 | 0.0012875 | 0.0 | 0.01 Other | | 0.8671 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46045 ave 46045 max 46045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46045 Ave neighs/atom = 396.94 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 : 1243727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243727 -334.44111 -334.44111 -99.751055 309.04905 -97.283122 -511.01909 -334.44111 0 1243800 -334.44298 -334.44298 -15.946063 4.3727783 -22.967984 -29.242983 -334.44298 0 1243900 -334.44303 -334.44303 -0.64153805 -0.88943706 -0.33907744 -0.69609965 -334.44303 0 1244000 -334.44303 -334.44303 0.10280966 0.13141268 -0.040180803 0.21719709 -334.44303 0 1244100 -334.44303 -334.44303 -0.0094205264 0.32186683 0.068141171 -0.41826958 -334.44303 0 1244200 -334.44303 -334.44303 0.0029448029 0.0030117592 -0.0013867412 0.0072093908 -334.44303 0 1244300 -334.44303 -334.44303 0.00047971875 0.0020343287 0.001270266 -0.0018654385 -334.44303 0 1244400 -334.44303 -334.44303 0.00017728441 -0.00037075199 -5.2868916e-05 0.00095547412 -334.44303 0 1244440 -334.44303 -334.44303 1.2863767e-06 -5.3877243e-06 8.4838578e-06 7.629967e-07 -334.44303 0 Loop time of 20.0232 on 1 procs for 713 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 = -334.441112215 -334.443031843 -334.443031843 Force two-norm initial, final = 0.743782 8.60959e-08 Force max component initial, final = 0.610528 2.13412e-08 Final line search alpha, max atom move = 1 2.13412e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.284 | 18.284 | 18.284 | 0.0 | 91.32 Neigh | 0.432 | 0.432 | 0.432 | 0.0 | 2.16 Comm | 0.28986 | 0.28986 | 0.28986 | 0.0 | 1.45 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0015106 | 0.0015106 | 0.0015106 | 0.0 | 0.01 Other | | 1.015 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46061 ave 46061 max 46061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46061 Ave neighs/atom = 397.078 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 : 1244440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244440 -334.52516 -334.52516 -103.61725 330.37534 -110.61709 -530.60999 -334.52516 0 1244500 -334.52726 -334.52726 -5.3403025 -6.4407362 -9.1817816 -0.39838978 -334.52726 0 1244600 -334.52732 -334.52732 -0.42028276 0.28480515 -0.34812705 -1.1975264 -334.52732 0 1244700 -334.52732 -334.52732 -1.2607484 0.23877016 -2.7976971 -1.2233183 -334.52732 0 1244800 -334.52732 -334.52732 0.035437015 0.024270786 0.023297028 0.058743232 -334.52732 0 1244900 -334.52732 -334.52732 -0.00070791197 -0.010147413 0.04371452 -0.035690843 -334.52732 0 1245000 -334.52732 -334.52732 2.7600969e-05 0.0001825221 -6.9877526e-05 -2.9841662e-05 -334.52732 0 1245024 -334.52732 -334.52732 -6.1142363e-05 -4.9361988e-05 -9.4026511e-05 -4.003859e-05 -334.52732 0 Loop time of 16.7834 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.525163348 -334.527324795 -334.527324795 Force two-norm initial, final = 0.780569 2.56187e-07 Force max component initial, final = 0.633831 1.12316e-07 Final line search alpha, max atom move = 1 1.12316e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.015 | 15.015 | 15.015 | 0.0 | 89.46 Neigh | 0.55628 | 0.55628 | 0.55628 | 0.0 | 3.31 Comm | 0.27197 | 0.27197 | 0.27197 | 0.0 | 1.62 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.017483 | 0.017483 | 0.017483 | 0.0 | 0.10 Other | | 0.9228 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46105 ave 46105 max 46105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46105 Ave neighs/atom = 397.457 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 : 1245024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245024 -334.60858 -334.60858 -101.8018 336.41986 -115.99823 -525.82705 -334.60858 0 1245100 -334.61067 -334.61067 1.7592011 -4.0051529 2.1389132 7.143843 -334.61067 0 1245200 -334.61073 -334.61073 0.84644923 0.59244272 1.2371416 0.70976334 -334.61073 0 1245300 -334.61073 -334.61073 1.0691218 1.6589514 0.3902956 1.1581185 -334.61073 0 1245400 -334.61073 -334.61073 -0.16872438 -0.7081399 -0.59459424 0.796561 -334.61073 0 1245500 -334.61073 -334.61073 -0.0055960875 -0.0063006249 -0.0063527391 -0.0041348986 -334.61073 0 1245553 -334.61073 -334.61073 0.00053361377 -0.0017321791 0.0010947482 0.0022382722 -334.61073 0 Loop time of 15.4209 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.608583173 -334.610730719 -334.610730719 Force two-norm initial, final = 0.780083 3.64525e-06 Force max component initial, final = 0.628014 2.67369e-06 Final line search alpha, max atom move = 1 2.67369e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14 | 14 | 14 | 0.0 | 90.79 Neigh | 0.47139 | 0.47139 | 0.47139 | 0.0 | 3.06 Comm | 0.29253 | 0.29253 | 0.29253 | 0.0 | 1.90 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.01 Other | | 0.6554 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46143 ave 46143 max 46143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46143 Ave neighs/atom = 397.784 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245553 -334.6845 -334.6845 -91.627803 316.05658 -117.03101 -473.90898 -334.6845 0 1245600 -334.68623 -334.68623 3.2222496 6.3871927 6.9580334 -3.6784773 -334.68623 0 1245700 -334.68632 -334.68632 0.21426524 0.35533242 0.77962554 -0.49216226 -334.68632 0 1245800 -334.68632 -334.68632 -0.36744778 -3.1183079 -0.012930166 2.0288948 -334.68632 0 1245900 -334.68632 -334.68632 0.0051388632 0.05251881 0.009639447 -0.046741667 -334.68632 0 1246000 -334.68632 -334.68632 -0.00023323227 -0.00028474742 -0.00023712195 -0.00017782745 -334.68632 0 1246100 -334.68632 -334.68632 -2.7565197e-08 -3.0719005e-07 -3.0111956e-07 5.2561402e-07 -334.68632 0 1246200 -334.68632 -334.68632 -7.3486125e-09 2.4546036e-08 -3.8193318e-08 -8.3985555e-09 -334.68632 0 1246270 -334.68632 -334.68632 -6.6993942e-10 -9.1268847e-10 2.2857747e-09 -3.3829045e-09 -334.68632 0 Loop time of 20.7183 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.68450141 -334.686316554 -334.686316554 Force two-norm initial, final = 0.714035 9.58728e-12 Force max component initial, final = 0.565916 4.04033e-12 Final line search alpha, max atom move = 1 4.04033e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.794 | 18.794 | 18.794 | 0.0 | 90.71 Neigh | 0.5713 | 0.5713 | 0.5713 | 0.0 | 2.76 Comm | 0.17618 | 0.17618 | 0.17618 | 0.0 | 0.85 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.038288 | 0.038288 | 0.038288 | 0.0 | 0.18 Other | | 1.138 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46166 ave 46166 max 46166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46166 Ave neighs/atom = 397.983 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246270 -334.74571 -334.74571 -73.313143 266.6037 -107.17238 -379.37075 -334.74571 0 1246300 -334.7468 -334.7468 4.4001331 16.119253 -3.6969733 0.77811984 -334.7468 0 1246400 -334.74689 -334.74689 -0.17393711 -0.24681791 -0.25648274 -0.018510682 -334.74689 0 1246500 -334.74689 -334.74689 0.39365648 1.0069308 1.2494992 -1.0754605 -334.74689 0 1246600 -334.74689 -334.74689 0.0099119439 -0.0081942307 0.032337274 0.005592788 -334.74689 0 1246700 -334.74689 -334.74689 0.0074778741 0.00064620726 0.012890596 0.0088968188 -334.74689 0 1246800 -334.74689 -334.74689 8.8967949e-07 2.8362131e-06 -1.0256987e-05 1.0089812e-05 -334.74689 0 1246900 -334.74689 -334.74689 1.4032829e-08 2.9834136e-07 1.7919387e-07 -4.3543674e-07 -334.74689 0 1247000 -334.74689 -334.74689 3.3521392e-09 3.5724626e-09 5.9928473e-10 5.8846701e-09 -334.74689 0 1247092 -334.74689 -334.74689 -3.1644308e-10 -3.5614666e-09 3.6007967e-09 -9.8865938e-10 -334.74689 0 Loop time of 23.4421 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 = -334.745713154 -334.746893469 -334.746893469 Force two-norm initial, final = 0.583789 6.51215e-12 Force max component initial, final = 0.452956 4.29937e-12 Final line search alpha, max atom move = 1 4.29937e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.55 | 21.55 | 21.55 | 0.0 | 91.93 Neigh | 0.29745 | 0.29745 | 0.29745 | 0.0 | 1.27 Comm | 0.35315 | 0.35315 | 0.35315 | 0.0 | 1.51 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.018069 | 0.018069 | 0.018069 | 0.0 | 0.08 Other | | 1.223 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47112 ave 47112 max 47112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47112 Ave neighs/atom = 406.138 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 : 1247092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247092 -334.78512 -334.78512 -50.360787 200.50427 -94.163548 -257.42308 -334.78512 0 1247100 -334.78546 -334.78546 -5.9913798 -12.774459 -24.324018 19.124338 -334.78546 0 1247200 -334.78564 -334.78564 3.5182966 2.615041 4.9757207 2.9641281 -334.78564 0 1247300 -334.78565 -334.78565 0.34755951 0.59081171 2.3390418 -1.887175 -334.78565 0 1247400 -334.78565 -334.78565 1.0200362 0.15399833 1.5822517 1.3238585 -334.78565 0 1247500 -334.78565 -334.78565 0.030681668 -0.072163176 0.20425356 -0.04004538 -334.78565 0 1247600 -334.78565 -334.78565 0.051162431 0.090320848 0.077081198 -0.013914753 -334.78565 0 1247700 -334.78565 -334.78565 0.00037601178 0.0011778547 0.00052807148 -0.00057789087 -334.78565 0 1247800 -334.78565 -334.78565 8.6031434e-06 -0.00014085562 0.00015971618 6.94887e-06 -334.78565 0 1247900 -334.78565 -334.78565 -2.0801703e-08 -5.4936827e-08 2.3031511e-08 -3.0499794e-08 -334.78565 0 1247904 -334.78565 -334.78565 -4.9899783e-08 -8.9418407e-08 -7.4171281e-08 1.389034e-08 -334.78565 0 Loop time of 23.2149 on 1 procs for 812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.78512091 -334.785649131 -334.785649131 Force two-norm initial, final = 0.414748 1.97069e-10 Force max component initial, final = 0.30732 1.0672e-10 Final line search alpha, max atom move = 1 1.0672e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.266 | 21.266 | 21.266 | 0.0 | 91.60 Neigh | 0.54704 | 0.54704 | 0.54704 | 0.0 | 2.36 Comm | 0.4605 | 0.4605 | 0.4605 | 0.0 | 1.98 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.062824 | 0.062824 | 0.062824 | 0.0 | 0.27 Other | | 0.8782 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46127 ave 46127 max 46127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46127 Ave neighs/atom = 397.647 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 : 1247904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247904 -334.79739 -334.79739 -17.845675 97.322373 -74.288498 -76.570901 -334.79739 0 1248000 -334.79746 -334.79746 -0.56062431 0.0658974 -2.5781787 0.83040839 -334.79746 0 1248100 -334.79747 -334.79747 0.52072564 0.76564626 0.5976209 0.19890977 -334.79747 0 1248200 -334.79747 -334.79747 -0.079516582 -0.212226 -0.37481144 0.34848769 -334.79747 0 1248300 -334.79747 -334.79747 -0.018472291 -0.10392926 -0.0030973191 0.051609704 -334.79747 0 1248400 -334.79747 -334.79747 -0.021045847 -0.028910911 -0.017925888 -0.016300741 -334.79747 0 1248500 -334.79747 -334.79747 -0.0015324067 -0.0080808704 5.921537e-05 0.0034244351 -334.79747 0 1248504 -334.79747 -334.79747 -0.0034039438 -0.007314744 0.025592543 -0.02848963 -334.79747 0 Loop time of 17.0529 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 = -334.797390748 -334.79746583 -334.79746583 Force two-norm initial, final = 0.175368 4.88478e-05 Force max component initial, final = 0.116178 3.40102e-05 Final line search alpha, max atom move = 1 3.40102e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.479 | 15.479 | 15.479 | 0.0 | 90.77 Neigh | 0.30586 | 0.30586 | 0.30586 | 0.0 | 1.79 Comm | 0.41963 | 0.41963 | 0.41963 | 0.0 | 2.46 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.01 Other | | 0.8468 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46158 ave 46158 max 46158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46158 Ave neighs/atom = 397.914 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248504 -334.77991 -334.77991 26.493368 9.6571776 -44.196474 114.0194 -334.77991 0 1248600 -334.78003 -334.78003 1.8143418 3.8642975 0.14927653 1.4294515 -334.78003 0 1248700 -334.78003 -334.78003 0.33184529 1.2113972 -0.98909859 0.77323723 -334.78003 0 1248800 -334.78003 -334.78003 0.09025787 1.8583525 -0.54814078 -1.0394381 -334.78003 0 1248900 -334.78003 -334.78003 0.049787381 0.27024061 -0.34437585 0.22349738 -334.78003 0 1248950 -334.78003 -334.78003 -0.0029141431 -0.0020839928 0.0052537423 -0.011912179 -334.78003 0 Loop time of 12.7511 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 = -334.779911691 -334.780033898 -334.780033898 Force two-norm initial, final = 0.152744 1.81301e-05 Force max component initial, final = 0.136107 1.42193e-05 Final line search alpha, max atom move = 1 1.42193e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.649 | 11.649 | 11.649 | 0.0 | 91.36 Neigh | 0.19621 | 0.19621 | 0.19621 | 0.0 | 1.54 Comm | 0.23298 | 0.23298 | 0.23298 | 0.0 | 1.83 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.01 Other | | 0.6717 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46138 ave 46138 max 46138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46138 Ave neighs/atom = 397.741 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248950 -334.73372 -334.73372 54.784764 -101.53322 -22.905098 288.79261 -334.73372 0 1249000 -334.73436 -334.73436 5.2111599 8.4674036 2.8736007 4.2924755 -334.73436 0 1249100 -334.73439 -334.73439 -0.28048017 -0.308194 -1.983693 1.4504465 -334.73439 0 1249200 -334.73439 -334.73439 0.0066740437 -0.37845237 0.30581112 0.092663386 -334.73439 0 1249300 -334.73439 -334.73439 0.0049159945 -0.012502705 0.093487612 -0.066236924 -334.73439 0 1249338 -334.73439 -334.73439 0.00027539017 -0.01126562 0.0066978436 0.0053939474 -334.73439 0 Loop time of 11.1274 on 1 procs for 388 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.733718581 -334.734385811 -334.734385811 Force two-norm initial, final = 0.381213 1.73117e-05 Force max component initial, final = 0.34475 1.34511e-05 Final line search alpha, max atom move = 1 1.34511e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.274 | 10.274 | 10.274 | 0.0 | 92.33 Neigh | 0.28213 | 0.28213 | 0.28213 | 0.0 | 2.54 Comm | 0.1515 | 0.1515 | 0.1515 | 0.0 | 1.36 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.01 Other | | 0.4189 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46142 ave 46142 max 46142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46142 Ave neighs/atom = 397.776 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 : 1249338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249338 -334.66307 -334.66307 99.486159 -183.95408 14.635017 467.77754 -334.66307 0 1249400 -334.66464 -334.66464 2.0609769 -11.029451 7.2582596 9.9541221 -334.66464 0 1249500 -334.66466 -334.66466 1.063324 1.5579776 0.61605811 1.0159362 -334.66466 0 1249600 -334.66466 -334.66466 0.43284405 -0.85747393 0.89342532 1.2625807 -334.66466 0 1249700 -334.66466 -334.66466 0.41651803 -1.5225055 1.3429202 1.4291394 -334.66466 0 1249800 -334.66466 -334.66466 0.06406976 -0.12253831 0.00042109327 0.3143265 -334.66466 0 1249853 -334.66466 -334.66466 -0.019499339 -0.016084087 -0.0041494481 -0.038264481 -334.66466 0 Loop time of 14.8578 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 = -334.663067089 -334.66466157 -334.66466157 Force two-norm initial, final = 0.621624 5.2241e-05 Force max component initial, final = 0.55846 4.56758e-05 Final line search alpha, max atom move = 1 4.56758e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.435 | 13.435 | 13.435 | 0.0 | 90.42 Neigh | 0.43974 | 0.43974 | 0.43974 | 0.0 | 2.96 Comm | 0.32921 | 0.32921 | 0.32921 | 0.0 | 2.22 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.021488 | 0.021488 | 0.021488 | 0.0 | 0.14 Other | | 0.6326 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46115 ave 46115 max 46115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46115 Ave neighs/atom = 397.543 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249853 -334.57472 -334.57472 124.72859 -260.4629 35.983204 598.66546 -334.57472 0 1249900 -334.57712 -334.57712 10.525589 20.233553 -2.762601 14.105815 -334.57712 0 1250000 -334.57724 -334.57724 0.71579648 0.68068973 0.36719334 1.0995064 -334.57724 0 1250100 -334.57724 -334.57724 0.10263372 0.055941127 0.13137655 0.12058348 -334.57724 0 1250200 -334.57724 -334.57724 -0.062151066 -0.0094032671 -0.20559015 0.028540223 -334.57724 0 1250300 -334.57724 -334.57724 0.0010613256 0.014075789 -0.026677762 0.015785949 -334.57724 0 1250400 -334.57724 -334.57724 -0.00048200676 -0.0013812249 7.2776148e-05 -0.00013757148 -334.57724 0 1250401 -334.57724 -334.57724 0.00043187 -2.3823552e-05 0.00067235315 0.00064708039 -334.57724 0 Loop time of 15.865 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 = -334.574715681 -334.577239908 -334.577239908 Force two-norm initial, final = 0.806736 1.12163e-06 Force max component initial, final = 0.714823 8.02881e-07 Final line search alpha, max atom move = 1 8.02881e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.133 | 14.133 | 14.133 | 0.0 | 89.08 Neigh | 0.72591 | 0.72591 | 0.72591 | 0.0 | 4.58 Comm | 0.19978 | 0.19978 | 0.19978 | 0.0 | 1.26 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.01 Other | | 0.8053 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46070 ave 46070 max 46070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46070 Ave neighs/atom = 397.155 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250401 -334.47634 -334.47634 133.9466 -302.15833 47.799422 656.19872 -334.47634 0 1250500 -334.47944 -334.47944 -2.5858316 2.5577624 0.91850686 -11.233764 -334.47944 0 1250600 -334.47945 -334.47945 0.019594058 0.65844525 -0.28095807 -0.31870501 -334.47945 0 1250700 -334.47945 -334.47945 0.16498492 0.98415582 0.16933453 -0.65853558 -334.47945 0 1250800 -334.47945 -334.47945 -0.13655441 -0.12015928 -0.13687614 -0.15262781 -334.47945 0 1250867 -334.47945 -334.47945 0.00034112488 0.00053709122 0.00016641498 0.00031986843 -334.47945 0 Loop time of 13.4477 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.476340224 -334.479447605 -334.479447605 Force two-norm initial, final = 0.894238 8.21986e-07 Force max component initial, final = 0.783665 6.41741e-07 Final line search alpha, max atom move = 1 6.41741e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.802 | 11.802 | 11.802 | 0.0 | 87.76 Neigh | 0.92598 | 0.92598 | 0.92598 | 0.0 | 6.89 Comm | 0.18142 | 0.18142 | 0.18142 | 0.0 | 1.35 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.01 Other | | 0.5376 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46032 ave 46032 max 46032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46032 Ave neighs/atom = 396.828 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 : 1250867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250867 -334.37515 -334.37515 134.01405 -327.60459 46.566319 683.08043 -334.37515 0 1250900 -334.3782 -334.3782 11.293628 -33.165818 39.623563 27.423141 -334.3782 0 1251000 -334.37839 -334.37839 -2.8376929 -1.4112283 2.5628554 -9.6647058 -334.37839 0 1251100 -334.37839 -334.37839 0.49907935 -0.67932092 0.93864691 1.237912 -334.37839 0 1251200 -334.37839 -334.37839 -0.0087961421 0.091179653 0.13728798 -0.25485606 -334.37839 0 1251300 -334.37839 -334.37839 -5.7087954e-05 -7.4161525e-05 -5.5381122e-05 -4.1721213e-05 -334.37839 0 1251335 -334.37839 -334.37839 -7.169298e-07 2.1690364e-05 -3.9463283e-05 1.562213e-05 -334.37839 0 Loop time of 13.7875 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.37514606 -334.37839489 -334.37839489 Force two-norm initial, final = 0.936918 5.97031e-08 Force max component initial, final = 0.815939 4.71434e-08 Final line search alpha, max atom move = 1 4.71434e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.157 | 12.157 | 12.157 | 0.0 | 88.18 Neigh | 0.67449 | 0.67449 | 0.67449 | 0.0 | 4.89 Comm | 0.26858 | 0.26858 | 0.26858 | 0.0 | 1.95 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.01 Other | | 0.6857 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46002 ave 46002 max 46002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46002 Ave neighs/atom = 396.569 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 : 1251335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251335 -334.27749 -334.27749 130.61299 -326.76067 49.266448 669.33318 -334.27749 0 1251400 -334.28045 -334.28045 5.307111 -10.051835 46.870292 -20.897124 -334.28045 0 1251500 -334.28053 -334.28053 1.3573195 1.425637 1.5722983 1.0740231 -334.28053 0 1251600 -334.28053 -334.28053 0.16885888 0.5336917 -0.78025339 0.75313833 -334.28053 0 1251700 -334.28053 -334.28053 -1.4526985 -0.21881773 -1.3086646 -2.8306132 -334.28053 0 1251800 -334.28053 -334.28053 0.014198566 0.017674309 0.023177018 0.0017443703 -334.28053 0 1251900 -334.28053 -334.28053 -0.0045024327 -0.0053927291 -5.0301793e-05 -0.0080642673 -334.28053 0 1252000 -334.28053 -334.28053 -0.00073880798 -0.0016988397 -0.0006497348 0.00013215055 -334.28053 0 1252100 -334.28053 -334.28053 -1.2568447e-05 0.00012543777 0.00011665882 -0.00027980193 -334.28053 0 1252122 -334.28053 -334.28053 -1.9918981e-08 -5.7737778e-08 -5.1430643e-08 4.9411479e-08 -334.28053 0 Loop time of 22.4978 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 = -334.277486392 -334.28053079 -334.28053079 Force two-norm initial, final = 0.920916 2.1529e-10 Force max component initial, final = 0.799687 6.90156e-11 Final line search alpha, max atom move = 1 6.90156e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.316 | 20.316 | 20.316 | 0.0 | 90.30 Neigh | 0.64688 | 0.64688 | 0.64688 | 0.0 | 2.88 Comm | 0.34117 | 0.34117 | 0.34117 | 0.0 | 1.52 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.00 Modify | 0.0016572 | 0.0016572 | 0.0016572 | 0.0 | 0.01 Other | | 1.191 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45937 ave 45937 max 45937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45937 Ave neighs/atom = 396.009 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 : 1252122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252122 -334.18844 -334.18844 123.85574 -300.23139 53.207963 618.59066 -334.18844 0 1252200 -334.19099 -334.19099 3.151124 -0.36317677 5.7470575 4.0694913 -334.19099 0 1252300 -334.19103 -334.19103 0.03185373 1.8505175 -0.073671653 -1.6812847 -334.19103 0 1252400 -334.19103 -334.19103 0.38502097 -0.21582861 0.8018598 0.56903172 -334.19103 0 1252500 -334.19103 -334.19103 -0.2142394 -0.44204073 -0.31928843 0.11861097 -334.19103 0 1252600 -334.19103 -334.19103 -0.10374118 -0.24978246 -0.083930059 0.022488966 -334.19103 0 1252700 -334.19103 -334.19103 -0.013139165 -0.034187114 -0.03420442 0.02897404 -334.19103 0 1252800 -334.19103 -334.19103 -0.0044904754 0.0052866367 -0.016860319 -0.001897744 -334.19103 0 1252900 -334.19103 -334.19103 -7.4687334e-05 -0.00011712642 -7.3412998e-05 -3.3522582e-05 -334.19103 0 1253000 -334.19103 -334.19103 -2.5466911e-08 -5.3146041e-08 -8.8013321e-10 -2.237456e-08 -334.19103 0 1253082 -334.19103 -334.19103 2.5548682e-08 -8.4656354e-09 4.0489659e-08 4.4622021e-08 -334.19103 0 Loop time of 27.2932 on 1 procs for 960 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.188442493 -334.19103346 -334.19103346 Force two-norm initial, final = 0.850594 7.98786e-11 Force max component initial, final = 0.739218 5.33161e-11 Final line search alpha, max atom move = 1 5.33161e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.793 | 24.793 | 24.793 | 0.0 | 90.84 Neigh | 0.59173 | 0.59173 | 0.59173 | 0.0 | 2.17 Comm | 0.58614 | 0.58614 | 0.58614 | 0.0 | 2.15 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.042903 | 0.042903 | 0.042903 | 0.0 | 0.16 Other | | 1.279 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45894 ave 45894 max 45894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45894 Ave neighs/atom = 395.638 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 : 1253082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253082 -334.11207 -334.11207 99.356072 -266.83094 35.403006 529.49615 -334.11207 0 1253100 -334.11372 -334.11372 0.50150661 2.834263 -15.036636 13.706892 -334.11372 0 1253200 -334.11396 -334.11396 0.13174018 1.0863067 0.39483844 -1.0859246 -334.11396 0 1253300 -334.11396 -334.11396 -0.10152915 -0.35886045 -0.27994623 0.33421922 -334.11396 0 1253400 -334.11396 -334.11396 -0.062820745 -0.13114438 -0.75343957 0.69612171 -334.11396 0 1253500 -334.11396 -334.11396 -0.14940349 -0.2869417 0.0050167182 -0.16628549 -334.11396 0 1253600 -334.11396 -334.11396 -0.011622788 0.010267266 -0.023275825 -0.021859806 -334.11396 0 1253695 -334.11396 -334.11396 0.016291017 0.021598602 0.01157667 0.015697779 -334.11396 0 Loop time of 17.7043 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 = -334.112068398 -334.113964056 -334.113964056 Force two-norm initial, final = 0.732605 5.53362e-05 Force max component initial, final = 0.632884 2.58257e-05 Final line search alpha, max atom move = 1 2.58257e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.114 | 16.114 | 16.114 | 0.0 | 91.02 Neigh | 0.47828 | 0.47828 | 0.47828 | 0.0 | 2.70 Comm | 0.32382 | 0.32382 | 0.32382 | 0.0 | 1.83 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.01 Other | | 0.7863 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45884 ave 45884 max 45884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45884 Ave neighs/atom = 395.552 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 : 1253695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253695 -334.05103 -334.05103 81.256349 -223.59303 32.294085 435.06799 -334.05103 0 1253700 -334.05183 -334.05183 -47.678441 -8.5754549 -91.860733 -42.599135 -334.05183 0 1253800 -334.05226 -334.05226 3.4599518 3.2870226 6.0334154 1.0594174 -334.05226 0 1253900 -334.05226 -334.05226 -0.53338585 -0.8015363 -0.78522959 -0.013391661 -334.05226 0 1254000 -334.05226 -334.05226 -0.15373153 -0.16539514 0.18590288 -0.48170234 -334.05226 0 1254100 -334.05226 -334.05226 -0.3686235 -0.482255 -0.36381685 -0.25979864 -334.05226 0 1254200 -334.05226 -334.05226 -0.020206549 -0.019029152 -0.013873573 -0.027716921 -334.05226 0 1254300 -334.05226 -334.05226 -0.00080338571 0.00069127327 0.0025054536 -0.005606884 -334.05226 0 1254400 -334.05226 -334.05226 -3.6229033e-08 2.9508459e-07 -7.1722255e-07 3.1345086e-07 -334.05226 0 1254500 -334.05226 -334.05226 1.2447612e-07 1.2008891e-07 9.0565913e-08 1.6277354e-07 -334.05226 0 1254550 -334.05226 -334.05226 -2.1713614e-09 7.3482035e-10 -1.3693532e-08 6.444627e-09 -334.05226 0 Loop time of 24.1755 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 = -334.051032283 -334.052261375 -334.052261375 Force two-norm initial, final = 0.60352 1.90116e-11 Force max component initial, final = 0.520113 1.63716e-11 Final line search alpha, max atom move = 1 1.63716e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.164 | 22.164 | 22.164 | 0.0 | 91.68 Neigh | 0.44216 | 0.44216 | 0.44216 | 0.0 | 1.83 Comm | 0.42194 | 0.42194 | 0.42194 | 0.0 | 1.75 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.0018506 | 0.0018506 | 0.0018506 | 0.0 | 0.01 Other | | 1.145 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45876 ave 45876 max 45876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45876 Ave neighs/atom = 395.483 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 : 1254550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254550 -334.00747 -334.00747 44.49709 -168.66924 12.861176 289.29933 -334.00747 0 1254600 -334.00803 -334.00803 0.86974159 -0.55137545 -0.94600466 4.1066049 -334.00803 0 1254700 -334.00806 -334.00806 -0.77206922 -0.5312515 -1.3084284 -0.4765277 -334.00806 0 1254800 -334.00806 -334.00806 0.26253905 0.048197193 -0.78755669 1.5269766 -334.00806 0 1254900 -334.00806 -334.00806 -0.13897515 0.36554515 -0.12719099 -0.65527962 -334.00806 0 1255000 -334.00806 -334.00806 0.044262034 -0.062840901 0.05223172 0.14339528 -334.00806 0 1255100 -334.00806 -334.00806 -0.030363739 -0.0049449259 -0.024583648 -0.061562643 -334.00806 0 1255200 -334.00806 -334.00806 0.0016401881 0.0032398063 -0.0050127192 0.0066934771 -334.00806 0 1255250 -334.00806 -334.00806 -0.012563545 -0.020547292 -0.0062423936 -0.010900951 -334.00806 0 Loop time of 20.0342 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 = -334.007470519 -334.00805849 -334.00805849 Force two-norm initial, final = 0.413536 2.97882e-05 Force max component initial, final = 0.345902 2.45723e-05 Final line search alpha, max atom move = 1 2.45723e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.209 | 18.209 | 18.209 | 0.0 | 90.89 Neigh | 0.65246 | 0.65246 | 0.65246 | 0.0 | 3.26 Comm | 0.40729 | 0.40729 | 0.40729 | 0.0 | 2.03 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0015442 | 0.0015442 | 0.0015442 | 0.0 | 0.01 Other | | 0.7639 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45844 ave 45844 max 45844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45844 Ave neighs/atom = 395.207 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 : 1255250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255250 -333.98262 -333.98262 26.382742 -96.975687 7.1036094 169.02031 -333.98262 0 1255300 -333.98281 -333.98281 -0.041803552 -0.41643039 0.053120699 0.23789904 -333.98281 0 1255400 -333.98282 -333.98282 1.3866982 1.7311668 1.4020985 1.0268293 -333.98282 0 1255500 -333.98282 -333.98282 0.15581158 -0.55501637 0.41304924 0.60940188 -333.98282 0 1255600 -333.98282 -333.98282 0.28605029 0.27961023 0.53798648 0.040554153 -333.98282 0 1255700 -333.98282 -333.98282 -0.012744179 0.0016366706 -0.02219298 -0.017676229 -333.98282 0 1255800 -333.98282 -333.98282 -6.7726659e-06 -1.5250418e-05 -2.4622854e-05 1.9555275e-05 -333.98282 0 1255900 -333.98282 -333.98282 2.7481024e-05 5.6530919e-06 4.4850766e-05 3.1939215e-05 -333.98282 0 1256000 -333.98282 -333.98282 -1.4185475e-07 -1.4573909e-07 -1.34579e-07 -1.4524615e-07 -333.98282 0 1256007 -333.98282 -333.98282 -2.1002534e-08 -1.0582891e-08 -3.1739324e-08 -2.0685387e-08 -333.98282 0 Loop time of 21.4183 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.982615548 -333.982816837 -333.982816837 Force two-norm initial, final = 0.240562 6.21571e-11 Force max component initial, final = 0.202107 3.79534e-11 Final line search alpha, max atom move = 1 3.79534e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.767 | 19.767 | 19.767 | 0.0 | 92.29 Neigh | 0.32007 | 0.32007 | 0.32007 | 0.0 | 1.49 Comm | 0.27847 | 0.27847 | 0.27847 | 0.0 | 1.30 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.001611 | 0.001611 | 0.001611 | 0.0 | 0.01 Other | | 1.05 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45876 ave 45876 max 45876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45876 Ave neighs/atom = 395.483 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 : 1256007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256007 -333.97711 -333.97711 -5.9028953 -33.529097 -3.606775 19.427187 -333.97711 0 1256100 -333.97713 -333.97713 -0.8069654 0.7528532 0.17376292 -3.3475123 -333.97713 0 1256200 -333.97713 -333.97713 0.89538274 1.8726192 0.063555493 0.74997356 -333.97713 0 1256300 -333.97713 -333.97713 -0.16121506 0.38637131 -0.96704854 0.097032057 -333.97713 0 1256400 -333.97713 -333.97713 0.027190504 0.032866821 0.016276346 0.032428345 -333.97713 0 1256500 -333.97713 -333.97713 0.0015921924 0.00030290976 -0.00021170841 0.0046853758 -333.97713 0 1256522 -333.97713 -333.97713 0.0081065511 -0.00078987835 0.0087293081 0.016380223 -333.97713 0 Loop time of 14.4163 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 = -333.97711215 -333.977128797 -333.977128797 Force two-norm initial, final = 0.0497649 2.23842e-05 Force max component initial, final = 0.0400947 1.95874e-05 Final line search alpha, max atom move = 1 1.95874e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.692 | 13.692 | 13.692 | 0.0 | 94.97 Neigh | 0.002867 | 0.002867 | 0.002867 | 0.0 | 0.02 Comm | 0.13824 | 0.13824 | 0.13824 | 0.0 | 0.96 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.01 Other | | 0.5822 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45864 ave 45864 max 45864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45864 Ave neighs/atom = 395.379 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 : 1256522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256522 -333.99108 -333.99108 -22.70177 40.047225 -6.0366416 -102.11589 -333.99108 0 1256600 -333.99115 -333.99115 6.6477964 8.0336078 5.432785 6.4769964 -333.99115 0 1256700 -333.99115 -333.99115 1.0340393 1.3287237 1.6765188 0.096875431 -333.99115 0 1256800 -333.99115 -333.99115 0.37960198 0.53262172 0.92283768 -0.31665347 -333.99115 0 1256900 -333.99115 -333.99115 -0.089512106 -0.042845235 -0.20158439 -0.024106695 -333.99115 0 1257000 -333.99115 -333.99115 0.01937978 0.016229266 0.01998729 0.021922783 -333.99115 0 1257100 -333.99115 -333.99115 0.0081021168 -0.0048282322 0.0036457771 0.025488806 -333.99115 0 1257200 -333.99115 -333.99115 1.0808159e-05 -0.00056413422 -5.0129818e-05 0.00064668851 -333.99115 0 1257300 -333.99115 -333.99115 -5.0629019e-09 -1.0063267e-08 9.2391473e-09 -1.4364586e-08 -333.99115 0 1257361 -333.99115 -333.99115 -1.125552e-07 2.4324865e-07 -5.0174449e-07 -7.916978e-08 -333.99115 0 Loop time of 23.5665 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 = -333.991078033 -333.991151771 -333.991151771 Force two-norm initial, final = 0.136054 6.82914e-10 Force max component initial, final = 0.122111 5.99973e-10 Final line search alpha, max atom move = 1 5.99973e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.984 | 21.984 | 21.984 | 0.0 | 93.29 Neigh | 0.059967 | 0.059967 | 0.059967 | 0.0 | 0.25 Comm | 0.52761 | 0.52761 | 0.52761 | 0.0 | 2.24 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.022203 | 0.022203 | 0.022203 | 0.0 | 0.09 Other | | 0.9721 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45892 ave 45892 max 45892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45892 Ave neighs/atom = 395.621 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 : 1257361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257361 -334.0243 -334.0243 -35.718201 125.80227 -10.319227 -222.63765 -334.0243 0 1257400 -334.02462 -334.02462 -1.6512945 -4.6536249 -2.3785048 2.0782461 -334.02462 0 1257500 -334.02464 -334.02464 -0.57270979 -0.57978869 -1.0531986 -0.085142052 -334.02464 0 1257600 -334.02464 -334.02464 0.073581236 0.029764725 0.1306546 0.060324384 -334.02464 0 1257700 -334.02464 -334.02464 0.015821262 0.022986192 0.0054710785 0.019006516 -334.02464 0 1257800 -334.02464 -334.02464 -6.9305037e-07 -2.3662141e-06 -8.300881e-06 8.587944e-06 -334.02464 0 1257900 -334.02464 -334.02464 3.5145734e-08 1.2033068e-08 -7.573532e-09 1.0097767e-07 -334.02464 0 1257977 -334.02464 -334.02464 1.5487103e-09 1.0249508e-08 -2.5423131e-09 -3.0610638e-09 -334.02464 0 Loop time of 17.4575 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 = -334.024295876 -334.024642506 -334.024642506 Force two-norm initial, final = 0.315629 1.53535e-11 Force max component initial, final = 0.266221 1.2254e-11 Final line search alpha, max atom move = 1 1.2254e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.989 | 15.989 | 15.989 | 0.0 | 91.59 Neigh | 0.3337 | 0.3337 | 0.3337 | 0.0 | 1.91 Comm | 0.26779 | 0.26779 | 0.26779 | 0.0 | 1.53 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0013492 | 0.0013492 | 0.0013492 | 0.0 | 0.01 Other | | 0.8659 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45937 ave 45937 max 45937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45937 Ave neighs/atom = 396.009 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 : 1257977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257977 -334.07574 -334.07574 -65.805007 179.25047 -23.9838 -352.68169 -334.07574 0 1258000 -334.07647 -334.07647 34.198613 9.2415967 14.148219 79.206023 -334.07647 0 1258100 -334.07658 -334.07658 -1.3444906 4.2364655 -0.69640171 -7.5735356 -334.07658 0 1258200 -334.07659 -334.07659 0.50925278 1.0730995 -0.60904707 1.0637059 -334.07659 0 1258300 -334.07659 -334.07659 -0.73749127 -0.71303196 -1.2987199 -0.20072193 -334.07659 0 1258400 -334.07659 -334.07659 -0.00122963 -0.028869659 -0.027913483 0.053094252 -334.07659 0 1258467 -334.07659 -334.07659 -0.031979655 -0.030803802 -0.017534874 -0.047600289 -334.07659 0 Loop time of 14.196 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 = -334.07573744 -334.07658689 -334.07658689 Force two-norm initial, final = 0.48842 8.63055e-05 Force max component initial, final = 0.421693 5.69187e-05 Final line search alpha, max atom move = 1 5.69187e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.762 | 12.762 | 12.762 | 0.0 | 89.90 Neigh | 0.40783 | 0.40783 | 0.40783 | 0.0 | 2.87 Comm | 0.16993 | 0.16993 | 0.16993 | 0.0 | 1.20 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.017421 | 0.017421 | 0.017421 | 0.0 | 0.12 Other | | 0.8383 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45982 ave 45982 max 45982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45982 Ave neighs/atom = 396.397 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 : 1258467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258467 -334.14384 -334.14384 -91.636893 230.11027 -42.366097 -462.65485 -334.14384 0 1258500 -334.14517 -334.14517 18.577897 81.274315 -44.706052 19.165428 -334.14517 0 1258600 -334.1453 -334.1453 -19.782655 -15.623523 -30.656323 -13.068118 -334.1453 0 1258700 -334.14531 -334.14531 0.90264071 0.79056016 1.1910136 0.7263484 -334.14531 0 1258800 -334.14531 -334.14531 -1.5613587 -1.2821889 -1.5381167 -1.8637705 -334.14531 0 1258900 -334.14531 -334.14531 0.051745802 0.081516976 0.10364221 -0.029921778 -334.14531 0 1259000 -334.14531 -334.14531 0.0038600483 -0.00020823634 0.0040203603 0.0077680208 -334.14531 0 1259072 -334.14531 -334.14531 -0.00021193168 -9.0621659e-05 -0.00060689527 6.1721897e-05 -334.14531 0 Loop time of 18.1184 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.14383674 -334.145309405 -334.145309405 Force two-norm initial, final = 0.638915 1.26547e-06 Force max component initial, final = 0.553116 7.255e-07 Final line search alpha, max atom move = 1 7.255e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.717 | 15.717 | 15.717 | 0.0 | 86.74 Neigh | 1.0263 | 1.0263 | 1.0263 | 0.0 | 5.66 Comm | 0.37449 | 0.37449 | 0.37449 | 0.0 | 2.07 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.021697 | 0.021697 | 0.021697 | 0.0 | 0.12 Other | | 0.979 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46013 ave 46013 max 46013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46013 Ave neighs/atom = 396.664 Neighbor list builds = 134 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 : 1259072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259072 -334.22638 -334.22638 -109.30511 265.94158 -41.055157 -552.80175 -334.22638 0 1259100 -334.22833 -334.22833 -0.24382786 -19.361913 30.00879 -11.378361 -334.22833 0 1259200 -334.22853 -334.22853 0.27121159 0.85506915 -0.66320875 0.62177437 -334.22853 0 1259300 -334.22853 -334.22853 0.63387479 0.15753987 1.1943437 0.54974078 -334.22853 0 1259400 -334.22853 -334.22853 -0.10152192 -0.26711446 -0.16999395 0.13254265 -334.22853 0 1259500 -334.22853 -334.22853 0.0023625479 0.012542819 -0.011431207 0.0059760319 -334.22853 0 1259600 -334.22853 -334.22853 0.0001228033 0.00010965606 0.0002237955 3.4958339e-05 -334.22853 0 1259700 -334.22853 -334.22853 5.0977964e-07 1.9710222e-05 -1.263481e-05 -5.5460729e-06 -334.22853 0 1259800 -334.22853 -334.22853 -1.5085335e-07 -2.286263e-07 -9.4657266e-08 -1.2927649e-07 -334.22853 0 1259823 -334.22853 -334.22853 -2.9335678e-06 4.317118e-06 -1.1553479e-05 -1.5643422e-06 -334.22853 0 Loop time of 21.6206 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 = -334.226381985 -334.228528407 -334.228528407 Force two-norm initial, final = 0.758076 1.49194e-08 Force max component initial, final = 0.660779 1.38086e-08 Final line search alpha, max atom move = 1 1.38086e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.608 | 19.608 | 19.608 | 0.0 | 90.69 Neigh | 0.62705 | 0.62705 | 0.62705 | 0.0 | 2.90 Comm | 0.38717 | 0.38717 | 0.38717 | 0.0 | 1.79 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0016589 | 0.0016589 | 0.0016589 | 0.0 | 0.01 Other | | 0.9967 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46004 ave 46004 max 46004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46004 Ave neighs/atom = 396.586 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 : 1259823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259823 -334.31993 -334.31993 -115.10914 302.4874 -43.804657 -604.01016 -334.31993 0 1259900 -334.32258 -334.32258 -4.7575392 -3.0491987 -5.9074826 -5.3159363 -334.32258 0 1260000 -334.32262 -334.32262 0.86688098 1.8651446 1.0369176 -0.30141924 -334.32262 0 1260100 -334.32262 -334.32262 0.20225902 0.092461338 0.11033187 0.40398386 -334.32262 0 1260200 -334.32262 -334.32262 0.24215016 0.28212794 0.18893725 0.2553853 -334.32262 0 1260300 -334.32262 -334.32262 0.008700942 0.0093810055 0.0088142402 0.0079075803 -334.32262 0 1260392 -334.32262 -334.32262 -0.00021351833 -0.00029572233 -0.0048858773 0.0045410446 -334.32262 0 Loop time of 16.5729 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 = -334.319928988 -334.32262373 -334.32262373 Force two-norm initial, final = 0.83537 7.99879e-06 Force max component initial, final = 0.72184 5.83839e-06 Final line search alpha, max atom move = 1 5.83839e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.986 | 14.986 | 14.986 | 0.0 | 90.42 Neigh | 0.56 | 0.56 | 0.56 | 0.0 | 3.38 Comm | 0.3646 | 0.3646 | 0.3646 | 0.0 | 2.20 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.01 Other | | 0.6613 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46045 ave 46045 max 46045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46045 Ave neighs/atom = 396.94 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 : 1260392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260392 -334.41989 -334.41989 -113.22688 325.32404 -36.928248 -628.07643 -334.41989 0 1260400 -334.42188 -334.42188 13.638103 92.449248 -60.30941 8.7744714 -334.42188 0 1260500 -334.42286 -334.42286 13.609443 68.238754 9.742089 -37.152514 -334.42286 0 1260600 -334.42289 -334.42289 0.072695031 -0.29873749 -0.30049595 0.81731853 -334.42289 0 1260700 -334.42289 -334.42289 -0.038388727 0.14434957 0.018157678 -0.27767343 -334.42289 0 1260800 -334.42289 -334.42289 -4.4630802e-05 0.018252627 -0.00060294722 -0.017783572 -334.42289 0 1260900 -334.42289 -334.42289 -0.064427228 -0.05536762 -0.092979616 -0.044934448 -334.42289 0 1260994 -334.42289 -334.42289 -0.0017231025 -0.00577671 0.00059176857 1.5634106e-05 -334.42289 0 Loop time of 17.71 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 = -334.419892977 -334.422887934 -334.422887934 Force two-norm initial, final = 0.87446 7.38251e-06 Force max component initial, final = 0.750441 6.8988e-06 Final line search alpha, max atom move = 1 6.8988e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.975 | 15.975 | 15.975 | 0.0 | 90.20 Neigh | 0.95991 | 0.95991 | 0.95991 | 0.0 | 5.42 Comm | 0.21139 | 0.21139 | 0.21139 | 0.0 | 1.19 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 0.01 Other | | 0.5626 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46085 ave 46085 max 46085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46085 Ave neighs/atom = 397.284 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 : 1260994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260994 -334.5205 -334.5205 -117.99765 313.50683 -35.982237 -631.51753 -334.5205 0 1261000 -334.52248 -334.52248 -82.891289 -130.38101 -46.492868 -71.799987 -334.52248 0 1261100 -334.52353 -334.52353 0.25878346 -2.5412425 11.630047 -8.3124542 -334.52353 0 1261200 -334.52355 -334.52355 2.0405756 1.3938358 2.8883451 1.8395459 -334.52355 0 1261300 -334.52355 -334.52355 0.48415407 -0.2184735 0.94944797 0.72148773 -334.52355 0 1261400 -334.52355 -334.52355 -0.16090666 -0.1826738 -0.1196207 -0.18042548 -334.52355 0 1261500 -334.52355 -334.52355 0.0043892845 0.081074674 0.055304582 -0.1232114 -334.52355 0 1261600 -334.52355 -334.52355 0.0020077711 0.0047059978 0.0039648757 -0.0026475603 -334.52355 0 1261700 -334.52355 -334.52355 0.022289044 0.02300165 0.023075866 0.020789615 -334.52355 0 1261800 -334.52355 -334.52355 -3.1661783e-09 -8.1993835e-08 -4.388681e-08 1.1638211e-07 -334.52355 0 1261900 -334.52355 -334.52355 1.8941636e-08 6.4998897e-08 -2.6454691e-08 1.8280702e-08 -334.52355 0 1261915 -334.52355 -334.52355 -1.0415066e-08 -5.0900703e-09 -1.3785983e-08 -1.2369143e-08 -334.52355 0 Loop time of 26.5782 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 = -334.520496494 -334.523554901 -334.523554901 Force two-norm initial, final = 0.871685 3.37715e-11 Force max component initial, final = 0.754404 1.64671e-11 Final line search alpha, max atom move = 1 1.64671e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.814 | 23.814 | 23.814 | 0.0 | 89.60 Neigh | 0.91836 | 0.91836 | 0.91836 | 0.0 | 3.46 Comm | 0.52501 | 0.52501 | 0.52501 | 0.0 | 1.98 Output | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.00 Modify | 0.022488 | 0.022488 | 0.022488 | 0.0 | 0.08 Other | | 1.298 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46085 ave 46085 max 46085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46085 Ave neighs/atom = 397.284 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 : 1261915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261915 -334.61513 -334.61513 -116.46433 279.78215 -30.637725 -598.53741 -334.61513 0 1262000 -334.61783 -334.61783 -0.58207924 -0.068217355 6.153053 -7.8310733 -334.61783 0 1262100 -334.61786 -334.61786 -0.29381135 -2.1135497 1.7717451 -0.53962945 -334.61786 0 1262200 -334.61786 -334.61786 -0.032925241 0.1067556 -0.7107434 0.50521208 -334.61786 0 1262300 -334.61786 -334.61786 -0.33145615 -0.44594367 -0.22366356 -0.3247612 -334.61786 0 1262400 -334.61786 -334.61786 -0.07702195 -0.074728805 -0.094079213 -0.062257832 -334.61786 0 1262427 -334.61786 -334.61786 -0.012109546 -0.012875195 -0.009886728 -0.013566715 -334.61786 0 Loop time of 14.99 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 = -334.615132941 -334.617860271 -334.617860271 Force two-norm initial, final = 0.816438 3.0052e-05 Force max component initial, final = 0.714861 1.62064e-05 Final line search alpha, max atom move = 1 1.62064e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.291 | 13.291 | 13.291 | 0.0 | 88.66 Neigh | 0.56374 | 0.56374 | 0.56374 | 0.0 | 3.76 Comm | 0.37656 | 0.37656 | 0.37656 | 0.0 | 2.51 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.01 Other | | 0.7574 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46109 ave 46109 max 46109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46109 Ave neighs/atom = 397.491 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 : 1262427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262427 -334.69644 -334.69644 -99.61434 231.51363 -16.985068 -513.37158 -334.69644 0 1262500 -334.69838 -334.69838 -6.0990035 -23.774317 -12.754988 18.232294 -334.69838 0 1262600 -334.69845 -334.69845 0.6506819 -1.6744524 -13.91954 17.546038 -334.69845 0 1262700 -334.69846 -334.69846 -0.49803554 -0.320924 -0.62408441 -0.54909821 -334.69846 0 1262800 -334.69846 -334.69846 -0.12624731 -0.15141965 -0.10260109 -0.12472118 -334.69846 0 1262900 -334.69846 -334.69846 2.4738485e-05 0.00017870607 -0.0001336835 2.9192885e-05 -334.69846 0 1263000 -334.69846 -334.69846 2.5086944e-05 5.5939597e-05 1.6454124e-05 2.8671088e-06 -334.69846 0 1263100 -334.69846 -334.69846 8.883624e-08 4.2077769e-07 -1.6929819e-07 1.5029218e-08 -334.69846 0 1263104 -334.69846 -334.69846 -1.5023182e-08 4.0449921e-08 8.8823234e-09 -9.4401789e-08 -334.69846 0 Loop time of 20.6954 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 = -334.696443902 -334.698461743 -334.698461743 Force two-norm initial, final = 0.695674 2.59276e-10 Force max component initial, final = 0.613028 1.12747e-10 Final line search alpha, max atom move = 1 1.12747e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.527 | 17.527 | 17.527 | 0.0 | 84.69 Neigh | 1.8347 | 1.8347 | 1.8347 | 0.0 | 8.87 Comm | 0.38984 | 0.38984 | 0.38984 | 0.0 | 1.88 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0015104 | 0.0015104 | 0.0015104 | 0.0 | 0.01 Other | | 0.9425 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46135 ave 46135 max 46135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46135 Ave neighs/atom = 397.716 Neighbor list builds = 194 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263104 -334.7572 -334.7572 -66.031474 142.88727 17.473207 -358.4549 -334.7572 0 1263200 -334.75828 -334.75828 -1.6732618 1.1987116 -5.3770202 -0.84147699 -334.75828 0 1263300 -334.75829 -334.75829 -0.22399407 -1.4826846 1.0176532 -0.20695081 -334.75829 0 1263400 -334.75829 -334.75829 -1.2071119 -2.0597275 -0.56914364 -0.99246442 -334.75829 0 1263500 -334.75829 -334.75829 0.052057256 0.11315933 0.067017207 -0.024004773 -334.75829 0 1263600 -334.75829 -334.75829 0.0024215073 0.00032631875 -0.00031295959 0.0072511626 -334.75829 0 1263700 -334.75829 -334.75829 -6.965338e-06 -6.9342266e-05 2.4191275e-05 2.4254977e-05 -334.75829 0 1263800 -334.75829 -334.75829 -2.57285e-06 -3.6686459e-06 -4.9006138e-06 8.5070965e-07 -334.75829 0 1263900 -334.75829 -334.75829 6.5671706e-08 8.5296947e-08 6.4381853e-08 4.7336318e-08 -334.75829 0 1263930 -334.75829 -334.75829 1.0638645e-09 2.3238134e-09 -4.3632249e-09 5.231005e-09 -334.75829 0 Loop time of 23.7326 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.757197485 -334.758290397 -334.758290397 Force two-norm initial, final = 0.47963 1.30844e-11 Force max component initial, final = 0.427973 6.24631e-12 Final line search alpha, max atom move = 1 6.24631e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.556 | 21.556 | 21.556 | 0.0 | 90.83 Neigh | 0.60349 | 0.60349 | 0.60349 | 0.0 | 2.54 Comm | 0.51492 | 0.51492 | 0.51492 | 0.0 | 2.17 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.018012 | 0.018012 | 0.018012 | 0.0 | 0.08 Other | | 1.04 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263930 -334.79149 -334.79149 -32.715975 60.271645 40.986961 -199.40653 -334.79149 0 1264000 -334.79183 -334.79183 -9.289189 -6.1301461 -1.9746664 -19.762755 -334.79183 0 1264100 -334.79184 -334.79184 0.43440014 -0.050035383 0.56288631 0.79034949 -334.79184 0 1264200 -334.79184 -334.79184 -0.25243368 -0.31021334 -0.51759926 0.070511545 -334.79184 0 1264300 -334.79184 -334.79184 -0.1107818 0.015353039 -0.26292563 -0.084772819 -334.79184 0 1264355 -334.79184 -334.79184 -0.0034717188 -0.00073088186 -0.0056009037 -0.0040833708 -334.79184 0 Loop time of 12.2958 on 1 procs for 425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.791493218 -334.791840343 -334.791840343 Force two-norm initial, final = 0.264405 1.44579e-05 Force max component initial, final = 0.238054 6.68602e-06 Final line search alpha, max atom move = 1 6.68602e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.328 | 11.328 | 11.328 | 0.0 | 92.13 Neigh | 0.31411 | 0.31411 | 0.31411 | 0.0 | 2.55 Comm | 0.17198 | 0.17198 | 0.17198 | 0.0 | 1.40 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.021241 | 0.021241 | 0.021241 | 0.0 | 0.17 Other | | 0.4602 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46114 ave 46114 max 46114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46114 Ave neighs/atom = 397.534 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 : 1264355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264355 -334.79626 -334.79626 0.84787605 -40.683346 62.4861 -19.259125 -334.79626 0 1264400 -334.79628 -334.79628 1.7350542 2.0427726 1.372198 1.7901919 -334.79628 0 1264500 -334.79628 -334.79628 0.2298519 0.22838542 0.35164369 0.10952659 -334.79628 0 1264600 -334.79628 -334.79628 0.017276083 -0.098683363 0.085477349 0.065034264 -334.79628 0 1264700 -334.79628 -334.79628 0.03775168 0.30300258 -0.014100417 -0.17564713 -334.79628 0 1264800 -334.79628 -334.79628 -0.023370116 -0.032740791 -0.018298115 -0.019071442 -334.79628 0 1264826 -334.79628 -334.79628 0.013146946 0.0065059032 0.02220315 0.010731785 -334.79628 0 Loop time of 13.3738 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 = -334.796257204 -334.796281578 -334.796281578 Force two-norm initial, final = 0.0940757 4.63324e-05 Force max component initial, final = 0.0745931 2.65036e-05 Final line search alpha, max atom move = 1 2.65036e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.631 | 12.631 | 12.631 | 0.0 | 94.45 Neigh | 0.088902 | 0.088902 | 0.088902 | 0.0 | 0.66 Comm | 0.17647 | 0.17647 | 0.17647 | 0.0 | 1.32 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.01 Other | | 0.4762 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46094 ave 46094 max 46094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46094 Ave neighs/atom = 397.362 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 : 1264826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264826 -334.77194 -334.77194 30.799548 -147.77805 85.90498 154.27172 -334.77194 0 1264900 -334.77216 -334.77216 -1.1887865 -2.6368475 0.25162481 -1.1811369 -334.77216 0 1265000 -334.77217 -334.77217 1.1501054 0.98077969 1.7746536 0.69488291 -334.77217 0 1265100 -334.77217 -334.77217 0.090190876 0.1282326 -0.11999797 0.262338 -334.77217 0 1265200 -334.77217 -334.77217 0.052736429 0.031905873 -0.00092204745 0.12722546 -334.77217 0 1265300 -334.77217 -334.77217 -0.001242055 -0.0025349001 -0.0010662758 -0.00012498917 -334.77217 0 1265400 -334.77217 -334.77217 -0.00018914429 -0.00014396631 -0.00021453312 -0.00020893345 -334.77217 0 1265500 -334.77217 -334.77217 -2.1293741e-06 1.1507186e-05 -1.0016253e-05 -7.8790547e-06 -334.77217 0 1265600 -334.77217 -334.77217 6.9606898e-08 -2.2841791e-08 3.5702735e-08 1.9595975e-07 -334.77217 0 1265687 -334.77217 -334.77217 -2.9632391e-08 -6.691831e-08 1.0289772e-08 -3.2268634e-08 -334.77217 0 Loop time of 24.3368 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 = -334.771939503 -334.772165177 -334.772165177 Force two-norm initial, final = 0.280946 9.20182e-11 Force max component initial, final = 0.184163 7.99001e-11 Final line search alpha, max atom move = 1 7.99001e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.598 | 22.598 | 22.598 | 0.0 | 92.85 Neigh | 0.34933 | 0.34933 | 0.34933 | 0.0 | 1.44 Comm | 0.40719 | 0.40719 | 0.40719 | 0.0 | 1.67 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0018895 | 0.0018895 | 0.0018895 | 0.0 | 0.01 Other | | 0.9805 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 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 : 1265687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265687 -334.72224 -334.72224 70.960728 -233.07176 108.79808 337.15587 -334.72224 0 1265700 -334.72292 -334.72292 -7.6610157 -1.3682647 18.896387 -40.511169 -334.72292 0 1265800 -334.72309 -334.72309 -10.477863 -0.87455833 -26.432094 -4.1269361 -334.72309 0 1265900 -334.72309 -334.72309 0.54067726 -1.1055096 -0.94155575 3.6690971 -334.72309 0 1266000 -334.72309 -334.72309 -0.017112365 -0.022708333 -0.014531614 -0.014097148 -334.72309 0 1266100 -334.72309 -334.72309 5.5620147e-05 -7.6510355e-05 0.00018916041 5.4210388e-05 -334.72309 0 1266200 -334.72309 -334.72309 6.0713548e-09 4.8775364e-08 -4.7825074e-08 1.7263774e-08 -334.72309 0 1266255 -334.72309 -334.72309 2.4122121e-08 -8.0023542e-08 1.0168269e-08 1.4222164e-07 -334.72309 0 Loop time of 16.4101 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 = -334.722236621 -334.723090413 -334.723090413 Force two-norm initial, final = 0.518926 1.98507e-10 Force max component initial, final = 0.402499 1.69767e-10 Final line search alpha, max atom move = 1 1.69767e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.805 | 14.805 | 14.805 | 0.0 | 90.22 Neigh | 0.49849 | 0.49849 | 0.49849 | 0.0 | 3.04 Comm | 0.31905 | 0.31905 | 0.31905 | 0.0 | 1.94 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.01 Other | | 0.7863 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 1266255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266255 -334.65355 -334.65355 88.651732 -294.85186 116.5829 444.22416 -334.65355 0 1266300 -334.65503 -334.65503 -3.8248807 -0.50965926 -7.8610841 -3.1038989 -334.65503 0 1266400 -334.65509 -334.65509 1.3965274 0.32759391 -1.5915126 5.4535009 -334.65509 0 1266500 -334.65509 -334.65509 0.0453603 -0.58306851 0.28526796 0.43388145 -334.65509 0 1266600 -334.65509 -334.65509 -0.22503597 -0.43603253 -0.022870873 -0.21620451 -334.65509 0 1266700 -334.65509 -334.65509 -4.9978893e-05 -0.0058655644 0.0039127263 0.0018029015 -334.65509 0 1266800 -334.65509 -334.65509 1.2655874e-05 0.00011313425 -3.493578e-05 -4.0230853e-05 -334.65509 0 1266894 -334.65509 -334.65509 -1.7912199e-07 2.0387686e-06 -4.8347528e-06 2.2586183e-06 -334.65509 0 Loop time of 18.138 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.653548108 -334.655088887 -334.655088887 Force two-norm initial, final = 0.670237 1.06614e-08 Force max component initial, final = 0.530374 5.7723e-09 Final line search alpha, max atom move = 1 5.7723e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.477 | 16.477 | 16.477 | 0.0 | 90.84 Neigh | 0.37937 | 0.37937 | 0.37937 | 0.0 | 2.09 Comm | 0.27868 | 0.27868 | 0.27868 | 0.0 | 1.54 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0014286 | 0.0014286 | 0.0014286 | 0.0 | 0.01 Other | | 1.001 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46060 ave 46060 max 46060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46060 Ave neighs/atom = 397.069 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 : 1266894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266894 -334.57327 -334.57327 104.48739 -334.39005 122.05426 525.79795 -334.57327 0 1266900 -334.57463 -334.57463 32.573061 28.626818 55.536739 13.555626 -334.57463 0 1267000 -334.57534 -334.57534 -7.8811767 -5.2355384 -11.166271 -7.2417204 -334.57534 0 1267100 -334.57534 -334.57534 0.80616595 1.0419395 1.2449316 0.1316267 -334.57534 0 1267200 -334.57534 -334.57534 0.69952371 0.39511203 0.48867726 1.2147818 -334.57534 0 1267300 -334.57534 -334.57534 0.055620785 0.1943196 0.027068635 -0.054525883 -334.57534 0 1267364 -334.57534 -334.57534 0.0047970674 0.0053708536 0.0099637524 -0.00094340379 -334.57534 0 Loop time of 13.5253 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 = -334.573274676 -334.575340625 -334.575340625 Force two-norm initial, final = 0.780306 1.70172e-05 Force max component initial, final = 0.627856 1.18977e-05 Final line search alpha, max atom move = 1 1.18977e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.324 | 12.324 | 12.324 | 0.0 | 91.12 Neigh | 0.41107 | 0.41107 | 0.41107 | 0.0 | 3.04 Comm | 0.2413 | 0.2413 | 0.2413 | 0.0 | 1.78 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.01 Other | | 0.5479 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46018 ave 46018 max 46018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46018 Ave neighs/atom = 396.707 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 : 1267364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267364 -334.63307 -334.63307 -72.988166 9.3561629 142.22337 -370.54404 -334.63307 0 1267400 -334.634 -334.634 -19.754645 -6.3938691 -37.307692 -15.562372 -334.634 0 1267500 -334.6341 -334.6341 -1.475892 -6.3009275 3.6978693 -1.8246177 -334.6341 0 1267600 -334.6341 -334.6341 0.53302192 -0.98139303 0.92681477 1.653644 -334.6341 0 1267700 -334.63411 -334.63411 -0.4991529 -0.65494959 -0.66398162 -0.17852751 -334.63411 0 1267800 -334.63411 -334.63411 -0.023426567 -0.028215156 -0.049013731 0.0069491861 -334.63411 0 1267900 -334.63411 -334.63411 0.004942166 0.010141168 0.019036027 -0.014350697 -334.63411 0 1268000 -334.63411 -334.63411 -0.00095449961 0.0037696066 0.00072033618 -0.0073534416 -334.63411 0 1268022 -334.63411 -334.63411 -0.002150878 -0.0056681601 0.00013734716 -0.00092182098 -334.63411 0 Loop time of 19.0722 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 = -334.633072168 -334.634105087 -334.634105087 Force two-norm initial, final = 0.491321 6.92675e-06 Force max component initial, final = 0.442535 6.76869e-06 Final line search alpha, max atom move = 1 6.76869e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.111 | 17.111 | 17.111 | 0.0 | 89.72 Neigh | 0.81095 | 0.81095 | 0.81095 | 0.0 | 4.25 Comm | 0.25263 | 0.25263 | 0.25263 | 0.0 | 1.32 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.01 Other | | 0.896 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46034 ave 46034 max 46034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46034 Ave neighs/atom = 396.845 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 : 1268022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268022 -334.55451 -334.55451 100.67098 -357.52992 149.75419 509.78867 -334.55451 0 1268100 -334.55642 -334.55642 18.145556 25.237085 8.2173771 20.982206 -334.55642 0 1268200 -334.55646 -334.55646 0.60663282 2.5604993 1.8679096 -2.6085105 -334.55646 0 1268300 -334.55646 -334.55646 0.34545198 -0.10504699 0.18045805 0.96094488 -334.55646 0 1268400 -334.55646 -334.55646 -0.31413852 -0.074753974 0.37122168 -1.2388833 -334.55646 0 1268500 -334.55646 -334.55646 -7.8983661e-05 0.00063444874 -0.00058873174 -0.00028266798 -334.55646 0 1268534 -334.55646 -334.55646 -0.00014821071 0.00085937036 -0.0013976437 9.3641233e-05 -334.55646 0 Loop time of 14.8963 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 = -334.554514674 -334.556460958 -334.556460958 Force two-norm initial, final = 0.78537 2.0418e-06 Force max component initial, final = 0.608765 1.66896e-06 Final line search alpha, max atom move = 1 1.66896e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.293 | 13.293 | 13.293 | 0.0 | 89.23 Neigh | 0.42649 | 0.42649 | 0.42649 | 0.0 | 2.86 Comm | 0.35665 | 0.35665 | 0.35665 | 0.0 | 2.39 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.01 Other | | 0.8191 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46006 ave 46006 max 46006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46006 Ave neighs/atom = 396.603 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 : 1268534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268534 -334.47711 -334.47711 101.17515 -344.49226 133.62528 514.39243 -334.47711 0 1268600 -334.479 -334.479 6.9694003 8.8268063 -17.229933 29.311328 -334.479 0 1268700 -334.47903 -334.47903 2.0237562 3.9533383 1.4687935 0.64913665 -334.47903 0 1268800 -334.47903 -334.47903 -0.65230948 -1.6288554 -0.33208802 0.004014947 -334.47903 0 1268900 -334.47903 -334.47903 0.053356811 0.28621451 0.19304782 -0.3191919 -334.47903 0 1269000 -334.47903 -334.47903 -0.0021066298 -0.041883228 -0.012625414 0.048188753 -334.47903 0 1269100 -334.47903 -334.47903 -0.0021844182 -0.0013965264 -0.001776791 -0.0033799372 -334.47903 0 1269200 -334.47903 -334.47903 0.00022390538 -0.00064840453 0.00046027218 0.00085984849 -334.47903 0 1269300 -334.47903 -334.47903 6.3593913e-07 5.8490139e-07 5.8973652e-07 7.3317949e-07 -334.47903 0 1269397 -334.47903 -334.47903 5.1410218e-09 -3.2112881e-09 1.0618577e-08 8.0157765e-09 -334.47903 0 Loop time of 24.7827 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 = -334.47711318 -334.479030866 -334.479030866 Force two-norm initial, final = 0.777178 1.7578e-11 Force max component initial, final = 0.614354 1.26821e-11 Final line search alpha, max atom move = 1 1.26821e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.715 | 22.715 | 22.715 | 0.0 | 91.66 Neigh | 0.52278 | 0.52278 | 0.52278 | 0.0 | 2.11 Comm | 0.54387 | 0.54387 | 0.54387 | 0.0 | 2.19 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.0018766 | 0.0018766 | 0.0018766 | 0.0 | 0.01 Other | | 0.9984 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45991 ave 45991 max 45991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45991 Ave neighs/atom = 396.474 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 : 1269397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269397 -334.4059 -334.4059 94.045648 -312.40324 115.8909 478.64928 -334.4059 0 1269400 -334.4062 -334.4062 -74.253168 26.25964 -399.10229 150.08315 -334.4062 0 1269500 -334.40752 -334.40752 2.0735457 -2.2238099 6.8743014 1.5701458 -334.40752 0 1269600 -334.40752 -334.40752 -0.75787489 -0.54732769 0.051374594 -1.7776716 -334.40752 0 1269700 -334.40752 -334.40752 -0.22675897 -0.27491252 -0.27575325 -0.12961115 -334.40752 0 1269800 -334.40752 -334.40752 0.074766791 0.11797561 0.11025113 -0.0039263678 -334.40752 0 1269900 -334.40752 -334.40752 0.007879062 0.010111434 0.0065206329 0.0070051194 -334.40752 0 1270000 -334.40752 -334.40752 8.2255041e-05 7.0079563e-05 -0.00099677306 0.0011734586 -334.40752 0 1270100 -334.40752 -334.40752 1.3125411e-05 4.5603598e-05 -3.155595e-05 2.5328584e-05 -334.40752 0 1270200 -334.40752 -334.40752 -8.1743802e-09 6.093527e-09 9.5166653e-09 -4.0133333e-08 -334.40752 0 1270285 -334.40752 -334.40752 4.5590552e-09 8.2566268e-09 1.1878533e-09 4.2326856e-09 -334.40752 0 Loop time of 25.0241 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.405898349 -334.407522249 -334.407522249 Force two-norm initial, final = 0.715873 1.42192e-11 Force max component initial, final = 0.571753 9.8666e-12 Final line search alpha, max atom move = 1 9.8666e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.999 | 22.999 | 22.999 | 0.0 | 91.91 Neigh | 0.49062 | 0.49062 | 0.49062 | 0.0 | 1.96 Comm | 0.35482 | 0.35482 | 0.35482 | 0.0 | 1.42 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.0019236 | 0.0019236 | 0.0019236 | 0.0 | 0.01 Other | | 1.177 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45959 ave 45959 max 45959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45959 Ave neighs/atom = 396.198 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 : 1270285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270285 -334.34512 -334.34512 79.509354 -264.13999 94.76338 407.90467 -334.34512 0 1270300 -334.34614 -334.34614 -27.343758 -88.891759 44.737327 -37.876842 -334.34614 0 1270400 -334.34629 -334.34629 0.82031079 1.409311 0.69599208 0.35562927 -334.34629 0 1270500 -334.34629 -334.34629 0.44704285 -0.56793589 1.1581041 0.7509603 -334.34629 0 1270600 -334.34629 -334.34629 0.32861866 0.51223182 -0.22517809 0.69880223 -334.34629 0 1270700 -334.34629 -334.34629 -0.19342602 -0.27139759 -0.08378365 -0.22509682 -334.34629 0 1270800 -334.34629 -334.34629 0.0013663635 -0.006520053 0.0070481875 0.003570956 -334.34629 0 1270900 -334.34629 -334.34629 5.1179107e-06 -0.00010690451 -1.0889614e-05 0.00013314785 -334.34629 0 1271000 -334.34629 -334.34629 1.6348541e-05 9.1868377e-07 3.2754183e-05 1.5372756e-05 -334.34629 0 1271100 -334.34629 -334.34629 -2.2260999e-08 -8.3939968e-08 2.6773121e-08 -9.6161493e-09 -334.34629 0 1271150 -334.34629 -334.34629 -1.2380074e-08 5.4015783e-09 -2.6831041e-08 -1.5710759e-08 -334.34629 0 Loop time of 24.5579 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 = -334.345118297 -334.346290163 -334.346290163 Force two-norm initial, final = 0.607999 3.86997e-11 Force max component initial, final = 0.487318 3.20554e-11 Final line search alpha, max atom move = 1 3.20554e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.775 | 22.775 | 22.775 | 0.0 | 92.74 Neigh | 0.32772 | 0.32772 | 0.32772 | 0.0 | 1.33 Comm | 0.33645 | 0.33645 | 0.33645 | 0.0 | 1.37 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.0019176 | 0.0019176 | 0.0019176 | 0.0 | 0.01 Other | | 1.116 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45770 ave 45770 max 45770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45770 Ave neighs/atom = 394.569 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 : 1271150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271150 -334.29799 -334.29799 60.402208 -214.48082 67.353491 328.33395 -334.29799 0 1271200 -334.29868 -334.29868 4.8951659 7.4366941 5.0244469 2.2243567 -334.29868 0 1271300 -334.29871 -334.29871 0.45423741 1.2204307 -2.1640176 2.3062992 -334.29871 0 1271400 -334.29871 -334.29871 -1.0545555 -1.9508678 -0.67826458 -0.53453428 -334.29871 0 1271500 -334.29871 -334.29871 -0.56000472 -0.44618007 -0.40815477 -0.82567933 -334.29871 0 1271600 -334.29871 -334.29871 -0.0046519546 0.0099226092 0.00097795979 -0.024856433 -334.29871 0 1271700 -334.29871 -334.29871 0.0069982189 0.011231224 0.0067858421 0.0029775909 -334.29871 0 1271718 -334.29871 -334.29871 -0.00021451025 -0.0016542782 -0.0046818144 0.0056925618 -334.29871 0 Loop time of 16.3171 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.297993577 -334.298709658 -334.298709658 Force two-norm initial, final = 0.487734 1.78806e-05 Force max component initial, final = 0.392305 6.8011e-06 Final line search alpha, max atom move = 1 6.8011e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.884 | 14.884 | 14.884 | 0.0 | 91.22 Neigh | 0.35098 | 0.35098 | 0.35098 | 0.0 | 2.15 Comm | 0.34638 | 0.34638 | 0.34638 | 0.0 | 2.12 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.01 Other | | 0.7344 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45736 ave 45736 max 45736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45736 Ave neighs/atom = 394.276 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 : 1271718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271718 -334.26681 -334.26681 38.065265 -140.85184 45.818767 209.22887 -334.26681 0 1271800 -334.26711 -334.26711 3.2931277 6.8453444 1.1512347 1.8828041 -334.26711 0 1271900 -334.26712 -334.26712 0.34548279 1.7676747 -0.86603002 0.13480367 -334.26712 0 1272000 -334.26712 -334.26712 -0.56003047 -1.2255966 -0.10808335 -0.34641149 -334.26712 0 1272100 -334.26712 -334.26712 0.073982103 0.035733018 0.086696177 0.099517114 -334.26712 0 1272200 -334.26712 -334.26712 -0.018975062 -0.026013703 -0.0135922 -0.017319282 -334.26712 0 1272300 -334.26712 -334.26712 -0.00027334326 -0.0061094034 -0.003470929 0.0087603027 -334.26712 0 1272400 -334.26712 -334.26712 0.0017139233 0.0030883646 0.00038320309 0.0016702022 -334.26712 0 1272500 -334.26712 -334.26712 -6.52943e-08 -6.6174359e-06 1.2019549e-06 5.2195981e-06 -334.26712 0 1272600 -334.26712 -334.26712 -2.1396873e-08 7.3231773e-10 -4.8789973e-08 -1.6132964e-08 -334.26712 0 1272700 -334.26712 -334.26712 1.0482876e-09 -6.5711946e-10 -8.3264447e-09 1.2128427e-08 -334.26712 0 1272775 -334.26712 -334.26712 -9.1174965e-10 -1.1032682e-09 -1.4796833e-09 -1.5229743e-10 -334.26712 0 Loop time of 29.8558 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.266807408 -334.267117769 -334.267117769 Force two-norm initial, final = 0.314685 2.83901e-12 Force max component initial, final = 0.25002 1.76819e-12 Final line search alpha, max atom move = 1 1.76819e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.799 | 27.799 | 27.799 | 0.0 | 93.11 Neigh | 0.20427 | 0.20427 | 0.20427 | 0.0 | 0.68 Comm | 0.50576 | 0.50576 | 0.50576 | 0.0 | 1.69 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.022659 | 0.022659 | 0.022659 | 0.0 | 0.08 Other | | 1.324 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45772 ave 45772 max 45772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45772 Ave neighs/atom = 394.586 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 : 1272775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272775 -334.25299 -334.25299 11.819622 -75.464691 25.560105 85.363451 -334.25299 0 1272800 -334.25305 -334.25305 -2.6280387 -0.65413899 -5.9792719 -1.2507052 -334.25305 0 1272900 -334.25306 -334.25306 2.4253426 3.4451426 0.2786935 3.5521916 -334.25306 0 1273000 -334.25306 -334.25306 0.031551101 -0.014315483 -0.040161609 0.14913039 -334.25306 0 1273100 -334.25306 -334.25306 0.00013969034 0.0041033478 -0.012756366 0.0090720891 -334.25306 0 1273200 -334.25306 -334.25306 -0.00013029726 0.00028634834 -8.9392551e-05 -0.00058784755 -334.25306 0 1273258 -334.25306 -334.25306 3.1343153e-08 5.0651055e-07 3.5704743e-06 -3.9829554e-06 -334.25306 0 Loop time of 13.6439 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.252989988 -334.253056816 -334.253056816 Force two-norm initial, final = 0.143516 2.42307e-08 Force max component initial, final = 0.102013 6.23749e-09 Final line search alpha, max atom move = 1 6.23749e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.641 | 12.641 | 12.641 | 0.0 | 92.65 Neigh | 0.23177 | 0.23177 | 0.23177 | 0.0 | 1.70 Comm | 0.18655 | 0.18655 | 0.18655 | 0.0 | 1.37 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.01 Other | | 0.5835 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45776 ave 45776 max 45776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45776 Ave neighs/atom = 394.621 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 : 1273258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273258 -334.2571 -334.2571 -13.326332 6.9721435 -15.107173 -31.843966 -334.2571 0 1273300 -334.25711 -334.25711 -1.5334502 -1.3501948 -2.9251612 -0.32499468 -334.25711 0 1273400 -334.25711 -334.25711 0.10855659 -1.0343781 1.567326 -0.20727812 -334.25711 0 1273500 -334.25711 -334.25711 0.42984577 1.1953448 0.79073356 -0.69654101 -334.25711 0 1273600 -334.25711 -334.25711 -0.041081284 0.12918463 0.13810517 -0.39053365 -334.25711 0 1273700 -334.25711 -334.25711 0.0071574281 0.0052895202 0.017455576 -0.0012728122 -334.25711 0 1273800 -334.25711 -334.25711 6.42602e-07 -8.8742354e-06 2.638908e-05 -1.5587039e-05 -334.25711 0 1273900 -334.25711 -334.25711 -1.6240754e-07 -3.448696e-07 1.1798725e-07 -2.6034027e-07 -334.25711 0 1274000 -334.25711 -334.25711 6.8321339e-09 1.3139019e-08 1.3730533e-08 -6.373151e-09 -334.25711 0 1274100 -334.25711 -334.25711 -1.8570483e-08 2.7870832e-09 -3.0139012e-08 -2.8359521e-08 -334.25711 0 1274117 -334.25711 -334.25711 2.6085944e-09 7.8992734e-09 4.8119599e-09 -4.88545e-09 -334.25711 0 Loop time of 23.9757 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 = -334.257096778 -334.257111211 -334.257111211 Force two-norm initial, final = 0.0456068 1.61146e-11 Force max component initial, final = 0.0380556 9.4399e-12 Final line search alpha, max atom move = 1 9.4399e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.193 | 22.193 | 22.193 | 0.0 | 92.57 Neigh | 0.011467 | 0.011467 | 0.011467 | 0.0 | 0.05 Comm | 0.45476 | 0.45476 | 0.45476 | 0.0 | 1.90 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.02223 | 0.02223 | 0.02223 | 0.0 | 0.09 Other | | 1.294 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45820 ave 45820 max 45820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45820 Ave neighs/atom = 395 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 : 1274117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274117 -334.27897 -334.27897 -46.647904 81.207107 -42.832998 -178.31782 -334.27897 0 1274200 -334.27914 -334.27914 -1.6920787 -0.63073358 -2.5727783 -1.8727242 -334.27914 0 1274300 -334.27915 -334.27915 -0.08738264 0.69458729 -0.013476348 -0.94325886 -334.27915 0 1274400 -334.27915 -334.27915 -0.085401368 -1.549614 0.75573401 0.53767584 -334.27915 0 1274500 -334.27915 -334.27915 -0.024203166 0.0031479379 -0.16570054 0.089943108 -334.27915 0 1274544 -334.27915 -334.27915 -0.0012617668 0.01301204 -0.0047707986 -0.012026541 -334.27915 0 Loop time of 12.3759 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.278965652 -334.279150418 -334.279150418 Force two-norm initial, final = 0.245271 2.49899e-05 Force max component initial, final = 0.213097 1.55478e-05 Final line search alpha, max atom move = 1 1.55478e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.223 | 11.223 | 11.223 | 0.0 | 90.69 Neigh | 0.37141 | 0.37141 | 0.37141 | 0.0 | 3.00 Comm | 0.15637 | 0.15637 | 0.15637 | 0.0 | 1.26 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.01 Other | | 0.6236 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45824 ave 45824 max 45824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45824 Ave neighs/atom = 395.034 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 : 1274544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274544 -334.31751 -334.31751 -48.666172 167.6479 -58.890952 -254.75546 -334.31751 0 1274600 -334.31795 -334.31795 -3.6300013 -9.9981224 -2.1154138 1.2235323 -334.31795 0 1274700 -334.31798 -334.31798 0.81408473 -2.5689464 7.2451584 -2.2339578 -334.31798 0 1274800 -334.31798 -334.31798 -0.04269631 -0.532194 0.043736018 0.36036905 -334.31798 0 1274900 -334.31798 -334.31798 -0.031130121 -0.038704271 -0.0013773674 -0.053308724 -334.31798 0 1275000 -334.31798 -334.31798 -0.036496931 -0.065618879 -0.044964038 0.0010921235 -334.31798 0 1275100 -334.31798 -334.31798 -0.026790017 -0.011962355 -0.038199259 -0.030208436 -334.31798 0 1275200 -334.31798 -334.31798 -0.017273395 -0.028471242 0.004005592 -0.027354535 -334.31798 0 1275300 -334.31798 -334.31798 0.022147146 0.023883558 0.035722439 0.0068354405 -334.31798 0 1275349 -334.31798 -334.31798 -0.010308637 -0.022541788 -0.0064104738 -0.0019736496 -334.31798 0 Loop time of 22.8879 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 = -334.317511052 -334.317981783 -334.317981783 Force two-norm initial, final = 0.3814 3.11366e-05 Force max component initial, final = 0.304422 2.69307e-05 Final line search alpha, max atom move = 1 2.69307e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.225 | 21.225 | 21.225 | 0.0 | 92.74 Neigh | 0.31861 | 0.31861 | 0.31861 | 0.0 | 1.39 Comm | 0.32829 | 0.32829 | 0.32829 | 0.0 | 1.43 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.042458 | 0.042458 | 0.042458 | 0.0 | 0.19 Other | | 0.9727 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45841 ave 45841 max 45841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45841 Ave neighs/atom = 395.181 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 : 1275349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275349 -334.37096 -334.37096 -80.838916 225.07048 -92.314664 -375.27257 -334.37096 0 1275400 -334.37186 -334.37186 -1.1025168 2.0172734 -29.260436 23.935612 -334.37186 0 1275500 -334.3719 -334.3719 0.47863351 3.05964 0.60308115 -2.2268206 -334.3719 0 1275600 -334.3719 -334.3719 -0.0021597406 -0.1890216 0.043733176 0.1388092 -334.3719 0 1275700 -334.3719 -334.3719 0.0023888698 0.0002762319 0.00087243162 0.0060179458 -334.3719 0 1275800 -334.3719 -334.3719 -2.7445339e-08 4.1266806e-06 -4.2373871e-06 2.8370493e-08 -334.3719 0 1275900 -334.3719 -334.3719 3.2024916e-08 4.6262111e-08 -5.067411e-08 1.0048675e-07 -334.3719 0 1275948 -334.3719 -334.3719 7.174256e-08 4.1683953e-08 1.6003853e-08 1.5753987e-07 -334.3719 0 Loop time of 17.2215 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 = -334.370962732 -334.371902793 -334.371902793 Force two-norm initial, final = 0.54795 2.07225e-10 Force max component initial, final = 0.448396 1.88253e-10 Final line search alpha, max atom move = 1 1.88253e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.565 | 15.565 | 15.565 | 0.0 | 90.38 Neigh | 0.406 | 0.406 | 0.406 | 0.0 | 2.36 Comm | 0.51231 | 0.51231 | 0.51231 | 0.0 | 2.97 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.042032 | 0.042032 | 0.042032 | 0.0 | 0.24 Other | | 0.6962 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45842 ave 45842 max 45842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45842 Ave neighs/atom = 395.19 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 : 1275948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275948 -334.43686 -334.43686 -78.679054 292.79616 -106.26592 -422.5674 -334.43686 0 1276000 -334.43814 -334.43814 2.9588292 1.4356527 3.9087218 3.5321131 -334.43814 0 1276100 -334.4382 -334.4382 -0.26466343 -0.21099834 0.49389775 -1.0768897 -334.4382 0 1276200 -334.4382 -334.4382 0.47669047 0.39992134 0.34388905 0.68626102 -334.4382 0 1276300 -334.4382 -334.4382 -0.23965434 -0.17235623 0.3543406 -0.90094738 -334.4382 0 1276400 -334.4382 -334.4382 -0.19602714 -0.39004657 -0.017660464 -0.18037439 -334.4382 0 1276500 -334.4382 -334.4382 -0.034885132 -0.055259935 -0.040408694 -0.0089867663 -334.4382 0 1276600 -334.4382 -334.4382 -0.0012383406 0.0055211779 -0.0017988003 -0.0074373995 -334.4382 0 1276700 -334.4382 -334.4382 6.6702434e-05 0.00013684084 -7.9099795e-06 7.117644e-05 -334.4382 0 1276800 -334.4382 -334.4382 -1.2177833e-08 1.0658102e-07 -1.0052194e-07 -4.2592576e-08 -334.4382 0 1276851 -334.4382 -334.4382 3.4353529e-08 3.5074835e-08 -2.764767e-09 7.0750519e-08 -334.4382 0 Loop time of 25.8641 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 = -334.436856797 -334.438202061 -334.438202061 Force two-norm initial, final = 0.644185 9.56307e-11 Force max component initial, final = 0.504842 8.45357e-11 Final line search alpha, max atom move = 1 8.45357e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.61 | 23.61 | 23.61 | 0.0 | 91.28 Neigh | 0.54157 | 0.54157 | 0.54157 | 0.0 | 2.09 Comm | 0.52064 | 0.52064 | 0.52064 | 0.0 | 2.01 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.0019753 | 0.0019753 | 0.0019753 | 0.0 | 0.01 Other | | 1.19 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46053 ave 46053 max 46053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46053 Ave neighs/atom = 397.009 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 : 1276851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276851 -334.5114 -334.5114 -90.668149 323.15805 -115.99579 -479.16671 -334.5114 0 1276900 -334.51302 -334.51302 14.581725 23.241658 -1.0763219 21.57984 -334.51302 0 1277000 -334.51312 -334.51312 -2.2848044 0.98634061 -15.07552 7.2347661 -334.51312 0 1277100 -334.51313 -334.51313 -1.3228942 0.80499393 -1.4794884 -3.2941882 -334.51313 0 1277200 -334.51313 -334.51313 1.0813613 0.040397429 1.3293291 1.8743574 -334.51313 0 1277300 -334.51313 -334.51313 0.71274426 0.53033022 1.0614209 0.54648171 -334.51313 0 1277400 -334.51313 -334.51313 -0.05656941 -0.11595531 -0.08504115 0.031288228 -334.51313 0 1277500 -334.51313 -334.51313 0.00046367926 0.0014814544 0.0095974982 -0.0096879148 -334.51313 0 1277600 -334.51313 -334.51313 0.00068342077 0.00075547103 0.00064856159 0.00064622969 -334.51313 0 1277700 -334.51313 -334.51313 4.2945241e-08 5.4615133e-07 -8.8554869e-07 4.6823308e-07 -334.51313 0 1277800 -334.51313 -334.51313 -1.8346369e-09 -2.2118671e-09 4.6462608e-09 -7.9383042e-09 -334.51313 0 1277833 -334.51313 -334.51313 -2.605493e-09 -1.0938998e-08 -1.53257e-09 4.6550896e-09 -334.51313 0 Loop time of 28.4176 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 = -334.511404287 -334.513131001 -334.513131001 Force two-norm initial, final = 0.72323 1.70228e-11 Force max component initial, final = 0.572386 1.30616e-11 Final line search alpha, max atom move = 1 1.30616e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.587 | 25.587 | 25.587 | 0.0 | 90.04 Neigh | 0.9769 | 0.9769 | 0.9769 | 0.0 | 3.44 Comm | 0.58147 | 0.58147 | 0.58147 | 0.0 | 2.05 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.042893 | 0.042893 | 0.042893 | 0.0 | 0.15 Other | | 1.229 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46081 ave 46081 max 46081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46081 Ave neighs/atom = 397.25 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 : 1277833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277833 -334.58968 -334.58968 -97.92115 335.40327 -139.12662 -490.0401 -334.58968 0 1277900 -334.5915 -334.5915 -10.90042 -15.636603 -2.6432668 -14.421392 -334.5915 0 1278000 -334.59156 -334.59156 -4.0737399 -4.2749708 -7.7529836 -0.19326516 -334.59156 0 1278100 -334.59156 -334.59156 -0.30078166 0.63727016 0.84371056 -2.3833257 -334.59156 0 1278200 -334.59157 -334.59157 -0.13455699 -0.65145681 0.15470349 0.093082355 -334.59157 0 1278300 -334.59157 -334.59157 0.0093193929 0.014512445 0.004730144 0.0087155901 -334.59157 0 1278400 -334.59157 -334.59157 3.9326538e-05 3.8124171e-05 3.8675535e-05 4.1179909e-05 -334.59157 0 1278500 -334.59157 -334.59157 2.698199e-06 1.3589731e-06 4.1292452e-06 2.6063787e-06 -334.59157 0 1278600 -334.59157 -334.59157 2.1171294e-08 3.7197845e-08 2.1073547e-09 2.4208682e-08 -334.59157 0 1278659 -334.59157 -334.59157 5.0743372e-10 7.957763e-10 9.2285604e-10 -1.9633116e-10 -334.59157 0 Loop time of 23.8175 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 = -334.589677183 -334.591565449 -334.591565449 Force two-norm initial, final = 0.748536 3.00759e-12 Force max component initial, final = 0.58529 1.10225e-12 Final line search alpha, max atom move = 1 1.10225e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.54 | 21.54 | 21.54 | 0.0 | 90.44 Neigh | 0.78323 | 0.78323 | 0.78323 | 0.0 | 3.29 Comm | 0.26341 | 0.26341 | 0.26341 | 0.0 | 1.11 Output | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.00 Modify | 0.04252 | 0.04252 | 0.04252 | 0.0 | 0.18 Other | | 1.188 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46127 ave 46127 max 46127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46127 Ave neighs/atom = 397.647 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 : 1278659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278659 -334.66538 -334.66538 -92.086506 343.94257 -146.18701 -474.01507 -334.66538 0 1278700 -334.66706 -334.66706 -41.379004 -28.7728 12.804243 -108.16846 -334.66706 0 1278800 -334.66717 -334.66717 -2.6826414 -4.6356273 -0.84669048 -2.5656064 -334.66717 0 1278900 -334.66717 -334.66717 0.33048373 -0.10692207 0.78072202 0.31765125 -334.66717 0 1279000 -334.66717 -334.66717 0.040456331 0.072464226 0.023752306 0.025152463 -334.66717 0 1279100 -334.66717 -334.66717 -0.0010441346 -0.00084306664 -0.001375885 -0.00091345216 -334.66717 0 1279200 -334.66717 -334.66717 3.8689849e-06 4.0184874e-06 3.3933342e-06 4.1951332e-06 -334.66717 0 1279300 -334.66717 -334.66717 7.1268566e-08 -1.5003537e-07 -1.5964797e-07 5.2348904e-07 -334.66717 0 1279360 -334.66717 -334.66717 -3.029905e-09 -9.7584765e-09 -1.3682417e-08 1.4351178e-08 -334.66717 0 Loop time of 20.5714 on 1 procs for 701 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.665381431 -334.66717173 -334.66717173 Force two-norm initial, final = 0.739665 2.7138e-11 Force max component initial, final = 0.566063 1.71407e-11 Final line search alpha, max atom move = 1 1.71407e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.325 | 18.325 | 18.325 | 0.0 | 89.08 Neigh | 1.0681 | 1.0681 | 1.0681 | 0.0 | 5.19 Comm | 0.35889 | 0.35889 | 0.35889 | 0.0 | 1.74 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.02196 | 0.02196 | 0.02196 | 0.0 | 0.11 Other | | 0.7973 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46142 ave 46142 max 46142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46142 Ave neighs/atom = 397.776 Neighbor list builds = 102 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 : 1279360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279360 -334.73143 -334.73143 -79.383833 321.84633 -149.70334 -410.29449 -334.73143 0 1279400 -334.73274 -334.73274 16.27844 18.019186 26.133918 4.6822176 -334.73274 0 1279500 -334.73283 -334.73283 0.25445844 -0.95401677 1.1715094 0.54588264 -334.73283 0 1279600 -334.73283 -334.73283 0.26645743 1.7978413 -0.67268743 -0.32578157 -334.73283 0 1279700 -334.73283 -334.73283 -0.5000736 0.16640748 -1.115353 -0.55127522 -334.73283 0 1279800 -334.73283 -334.73283 -0.0080781673 -0.067983075 0.022658991 0.021089582 -334.73283 0 1279881 -334.73283 -334.73283 0.043654067 0.056404882 0.02004024 0.054517079 -334.73283 0 Loop time of 15.0103 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.731426964 -334.73283264 -334.73283264 Force two-norm initial, final = 0.66375 9.74487e-05 Force max component initial, final = 0.4899 6.73178e-05 Final line search alpha, max atom move = 1 6.73178e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.553 | 13.553 | 13.553 | 0.0 | 90.29 Neigh | 0.73265 | 0.73265 | 0.73265 | 0.0 | 4.88 Comm | 0.20925 | 0.20925 | 0.20925 | 0.0 | 1.39 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.01 Other | | 0.5144 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46179 ave 46179 max 46179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46179 Ave neighs/atom = 398.095 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 : 1279881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279881 -334.78071 -334.78071 -53.601872 277.23791 -141.47072 -296.5728 -334.78071 0 1279900 -334.78135 -334.78135 -16.622373 -34.332451 17.140736 -32.675405 -334.78135 0 1280000 -334.78149 -334.78149 1.1653057 5.664019 0.052379367 -2.2204814 -334.78149 0 1280100 -334.78149 -334.78149 0.076715755 0.72885539 -0.54777323 0.0490651 -334.78149 0 1280200 -334.78149 -334.78149 -0.10548537 -0.10646796 -0.09677946 -0.1132087 -334.78149 0 1280300 -334.78149 -334.78149 -0.0002040268 -0.00013579857 -0.00010873782 -0.000367544 -334.78149 0 1280344 -334.78149 -334.78149 0.00012602055 0.00030102159 -9.2716769e-05 0.00016975683 -334.78149 0 Loop time of 13.5518 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 = -334.780705689 -334.781490747 -334.781490747 Force two-norm initial, final = 0.5245 4.30253e-07 Force max component initial, final = 0.354066 3.59246e-07 Final line search alpha, max atom move = 1 3.59246e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.073 | 12.073 | 12.073 | 0.0 | 89.09 Neigh | 0.45948 | 0.45948 | 0.45948 | 0.0 | 3.39 Comm | 0.4057 | 0.4057 | 0.4057 | 0.0 | 2.99 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.01 Other | | 0.612 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46147 ave 46147 max 46147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46147 Ave neighs/atom = 397.819 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280344 -334.80635 -334.80635 -33.687044 204.0697 -129.46466 -175.66617 -334.80635 0 1280400 -334.80661 -334.80661 2.8029464 -1.4653616 5.910561 3.9636398 -334.80661 0 1280500 -334.80662 -334.80662 -0.79037844 0.65373728 -1.7181226 -1.30675 -334.80662 0 1280600 -334.80662 -334.80662 -0.57917829 -0.19135904 -0.9216986 -0.62447724 -334.80662 0 1280700 -334.80662 -334.80662 0.038593589 0.59917987 1.1008353 -1.5842344 -334.80662 0 1280800 -334.80662 -334.80662 0.00035473061 -0.0018575343 0.0016865487 0.0012351774 -334.80662 0 1280841 -334.80662 -334.80662 5.7789777e-05 0.00059058046 -0.00082281586 0.00040560473 -334.80662 0 Loop time of 14.318 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 = -334.806353806 -334.806624045 -334.806624045 Force two-norm initial, final = 0.361485 1.90192e-06 Force max component initial, final = 0.243611 9.82345e-07 Final line search alpha, max atom move = 1 9.82345e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.947 | 12.947 | 12.947 | 0.0 | 90.43 Neigh | 0.3899 | 0.3899 | 0.3899 | 0.0 | 2.72 Comm | 0.24633 | 0.24633 | 0.24633 | 0.0 | 1.72 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.021423 | 0.021423 | 0.021423 | 0.0 | 0.15 Other | | 0.713 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46157 ave 46157 max 46157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46157 Ave neighs/atom = 397.905 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 : 1280841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280841 -334.8039 -334.8039 1.6627937 99.727442 -109.04387 14.304811 -334.8039 0 1280900 -334.80393 -334.80393 -0.46851947 -2.2403611 -0.43774223 1.2725449 -334.80393 0 1281000 -334.80393 -334.80393 -0.11122759 -0.20780258 -0.2153845 0.089504312 -334.80393 0 1281100 -334.80393 -334.80393 -0.093584899 -0.17310939 -0.14096787 0.033322562 -334.80393 0 1281200 -334.80393 -334.80393 -0.051136882 -0.0016742762 -0.10266553 -0.049070835 -334.80393 0 1281269 -334.80393 -334.80393 0.01554843 0.024295152 -0.0074167102 0.029766847 -334.80393 0 Loop time of 12.0875 on 1 procs for 428 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.803895337 -334.803928414 -334.803928414 Force two-norm initial, final = 0.178207 4.86974e-05 Force max component initial, final = 0.130166 3.55327e-05 Final line search alpha, max atom move = 1 3.55327e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.423 | 11.423 | 11.423 | 0.0 | 94.50 Neigh | 0.0057817 | 0.0057817 | 0.0057817 | 0.0 | 0.05 Comm | 0.14822 | 0.14822 | 0.14822 | 0.0 | 1.23 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.01 Other | | 0.5099 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46158 ave 46158 max 46158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46158 Ave neighs/atom = 397.914 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 : 1281269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281269 -334.77163 -334.77163 37.689954 -10.139921 -75.922002 199.13178 -334.77163 0 1281300 -334.77193 -334.77193 -0.8502846 -16.424479 17.038819 -3.1651942 -334.77193 0 1281400 -334.77196 -334.77196 0.54936056 -2.1482526 -1.9461754 5.7425097 -334.77196 0 1281500 -334.77196 -334.77196 -0.82420082 -0.82903487 -0.57614461 -1.067423 -334.77196 0 1281600 -334.77196 -334.77196 0.0075919892 -0.031560916 -0.01624576 0.070582644 -334.77196 0 1281700 -334.77196 -334.77196 0.039097129 0.027699859 0.038645134 0.050946396 -334.77196 0 1281758 -334.77196 -334.77196 5.4891563e-05 0.0062318616 0.010201225 -0.016268412 -334.77196 0 Loop time of 14.1512 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.771627571 -334.771961593 -334.771961593 Force two-norm initial, final = 0.265308 4.07077e-05 Force max component initial, final = 0.237706 1.94184e-05 Final line search alpha, max atom move = 1 1.94184e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.196 | 13.196 | 13.196 | 0.0 | 93.25 Neigh | 0.18373 | 0.18373 | 0.18373 | 0.0 | 1.30 Comm | 0.20087 | 0.20087 | 0.20087 | 0.0 | 1.42 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.021459 | 0.021459 | 0.021459 | 0.0 | 0.15 Other | | 0.5489 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46154 ave 46154 max 46154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46154 Ave neighs/atom = 397.879 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 : 1281758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281758 -334.71145 -334.71145 80.975401 -94.897761 -50.65756 388.48153 -334.71145 0 1281800 -334.71253 -334.71253 6.2451445 5.8181963 7.4985321 5.4187051 -334.71253 0 1281900 -334.71259 -334.71259 -3.1909995 -5.8608976 -3.0848311 -0.6272698 -334.71259 0 1282000 -334.71259 -334.71259 -0.49939993 -1.4035569 0.70038719 -0.79503013 -334.71259 0 1282100 -334.71259 -334.71259 0.2907755 -0.28164515 0.098018533 1.0559531 -334.71259 0 1282200 -334.71259 -334.71259 -0.088062485 -0.050888367 -0.066784437 -0.14651465 -334.71259 0 1282300 -334.71259 -334.71259 0.0012365028 0.0034176036 0.003379571 -0.0030876661 -334.71259 0 1282359 -334.71259 -334.71259 0.0032007563 0.0069271965 0.0061057 -0.0034306275 -334.71259 0 Loop time of 17.4283 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 = -334.711454074 -334.7125908 -334.7125908 Force two-norm initial, final = 0.500251 1.50167e-05 Force max component initial, final = 0.463759 8.27142e-06 Final line search alpha, max atom move = 1 8.27142e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.844 | 15.844 | 15.844 | 0.0 | 90.91 Neigh | 0.47267 | 0.47267 | 0.47267 | 0.0 | 2.71 Comm | 0.36205 | 0.36205 | 0.36205 | 0.0 | 2.08 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 0.01 Other | | 0.7481 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46166 ave 46166 max 46166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46166 Ave neighs/atom = 397.983 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 : 1282359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282359 -334.62858 -334.62858 105.11675 -189.2277 -28.43814 533.0161 -334.62858 0 1282400 -334.63061 -334.63061 -21.373583 -4.7449398 -28.939841 -30.435969 -334.63061 0 1282500 -334.63071 -334.63071 1.0443784 4.3425795 -1.7284935 0.51904909 -334.63071 0 1282600 -334.63071 -334.63071 -0.42393933 -0.043116089 0.73517333 -1.9638752 -334.63071 0 1282700 -334.63071 -334.63071 0.42092863 1.5225114 0.53427184 -0.79399731 -334.63071 0 1282800 -334.63071 -334.63071 -0.014931834 -0.057771672 0.00032448288 0.012651687 -334.63071 0 1282880 -334.63071 -334.63071 -0.0042348603 -0.014157621 -0.0048043765 0.0062574163 -334.63071 0 Loop time of 15.4142 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.628578965 -334.630714512 -334.630714512 Force two-norm initial, final = 0.702004 2.15869e-05 Force max component initial, final = 0.636374 1.69091e-05 Final line search alpha, max atom move = 1 1.69091e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.814 | 13.814 | 13.814 | 0.0 | 89.62 Neigh | 0.65992 | 0.65992 | 0.65992 | 0.0 | 4.28 Comm | 0.21187 | 0.21187 | 0.21187 | 0.0 | 1.37 Output | 0.020648 | 0.020648 | 0.020648 | 0.0 | 0.13 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.01 Other | | 0.7068 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46119 ave 46119 max 46119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46119 Ave neighs/atom = 397.578 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 : 1282880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282880 -334.53008 -334.53008 136.6294 -262.44079 0.3491314 671.97985 -334.53008 0 1282900 -334.53269 -334.53269 6.2159723 -19.237885 27.056314 10.829487 -334.53269 0 1283000 -334.53316 -334.53316 6.2360451 1.0124883 14.349437 3.3462094 -334.53316 0 1283100 -334.53318 -334.53318 -0.55563374 0.86916556 -1.5184122 -1.0176546 -334.53318 0 1283200 -334.53318 -334.53318 -0.35830544 0.71367143 -0.57826987 -1.2103179 -334.53318 0 1283300 -334.53318 -334.53318 -0.018500293 0.037295843 0.010956808 -0.10375353 -334.53318 0 1283400 -334.53318 -334.53318 -0.0076638869 -0.010015347 -0.0015108893 -0.011465424 -334.53318 0 1283481 -334.53318 -334.53318 0.00011682623 -0.0024327255 0.00044435491 0.0023388493 -334.53318 0 Loop time of 17.7818 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 = -334.530078563 -334.533177309 -334.533177309 Force two-norm initial, final = 0.890911 4.10206e-06 Force max component initial, final = 0.802411 2.90627e-06 Final line search alpha, max atom move = 1 2.90627e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.819 | 15.819 | 15.819 | 0.0 | 88.96 Neigh | 0.60392 | 0.60392 | 0.60392 | 0.0 | 3.40 Comm | 0.43564 | 0.43564 | 0.43564 | 0.0 | 2.45 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0013411 | 0.0013411 | 0.0013411 | 0.0 | 0.01 Other | | 0.9221 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46046 ave 46046 max 46046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46046 Ave neighs/atom = 396.948 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 : 1283481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283481 -334.42372 -334.42372 145.10325 -298.7283 16.90842 717.12963 -334.42372 0 1283500 -334.42682 -334.42682 16.399052 91.660004 -26.779784 -15.683063 -334.42682 0 1283600 -334.42734 -334.42734 1.2008551 1.0444769 2.1636719 0.39441631 -334.42734 0 1283700 -334.42735 -334.42735 -0.75227783 -10.31144 3.8004204 4.2541864 -334.42735 0 1283800 -334.42735 -334.42735 -0.3123274 -1.2782219 -0.71959629 1.060836 -334.42735 0 1283900 -334.42735 -334.42735 -0.0073476144 -0.00098019663 -0.012746155 -0.0083164918 -334.42735 0 1284000 -334.42735 -334.42735 -0.00025715019 -0.00021330312 0.00034097433 -0.00089912178 -334.42735 0 1284100 -334.42735 -334.42735 -1.2887674e-05 -5.0059862e-06 -1.345245e-06 -3.2311792e-05 -334.42735 0 1284200 -334.42735 -334.42735 2.2537809e-08 -2.5496913e-07 -2.2867007e-07 5.5125263e-07 -334.42735 0 1284300 -334.42735 -334.42735 -7.4308842e-09 -1.9428577e-08 1.3150988e-08 -1.6015063e-08 -334.42735 0 1284313 -334.42735 -334.42735 -6.5749215e-09 1.1400745e-08 6.3248145e-09 -3.7450324e-08 -334.42735 0 Loop time of 24.2225 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 = -334.42371724 -334.427350039 -334.427350039 Force two-norm initial, final = 0.960518 5.41598e-11 Force max component initial, final = 0.856497 4.47199e-11 Final line search alpha, max atom move = 1 4.47199e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.274 | 22.274 | 22.274 | 0.0 | 91.96 Neigh | 0.42948 | 0.42948 | 0.42948 | 0.0 | 1.77 Comm | 0.37187 | 0.37187 | 0.37187 | 0.0 | 1.54 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.018119 | 0.018119 | 0.018119 | 0.0 | 0.07 Other | | 1.129 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45988 ave 45988 max 45988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45988 Ave neighs/atom = 396.448 Neighbor list builds = 90 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 : 1284313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284313 -334.31666 -334.31666 140.7207 -320.00006 18.710982 723.45117 -334.31666 0 1284400 -334.32028 -334.32028 -1.4906931 -2.9180253 -0.4447361 -1.1093178 -334.32028 0 1284500 -334.3203 -334.3203 1.8085959 12.863978 0.29997798 -7.7381682 -334.3203 0 1284600 -334.3203 -334.3203 0.97578499 0.87650981 0.9409311 1.1099141 -334.3203 0 1284700 -334.3203 -334.3203 0.058675652 0.13358439 0.018676832 0.02376573 -334.3203 0 1284800 -334.3203 -334.3203 0.0097993945 0.032749524 -0.0011000018 -0.0022513388 -334.3203 0 1284900 -334.3203 -334.3203 0.017645836 0.0082942355 0.027751802 0.016891469 -334.3203 0 1284918 -334.3203 -334.3203 -5.288711e-05 -0.0040277648 -0.0033973855 0.007266489 -334.3203 0 Loop time of 17.809 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 = -334.316655061 -334.320304694 -334.320304694 Force two-norm initial, final = 0.978101 1.43698e-05 Force max component initial, final = 0.864248 8.6791e-06 Final line search alpha, max atom move = 1 8.6791e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.898 | 15.898 | 15.898 | 0.0 | 89.27 Neigh | 0.82331 | 0.82331 | 0.82331 | 0.0 | 4.62 Comm | 0.25612 | 0.25612 | 0.25612 | 0.0 | 1.44 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.01 Other | | 0.8294 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45968 ave 45968 max 45968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45968 Ave neighs/atom = 396.276 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 : 1284918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284918 -334.21482 -334.21482 136.82284 -317.66866 29.130736 699.00643 -334.21482 0 1285000 -334.21811 -334.21811 1.5536794 29.533641 -44.855471 19.982867 -334.21811 0 1285100 -334.21815 -334.21815 1.7976374 1.2002833 1.7685703 2.4240587 -334.21815 0 1285200 -334.21815 -334.21815 -2.9306657 -3.9395364 -2.0657066 -2.7867541 -334.21815 0 1285300 -334.21815 -334.21815 -0.023653249 -0.28251807 -0.0229828 0.23454112 -334.21815 0 1285400 -334.21815 -334.21815 0.0013213938 0.0042001532 0.0006986957 -0.00093466747 -334.21815 0 1285500 -334.21815 -334.21815 0.00014879277 5.4304303e-05 0.0002664669 0.00012560711 -334.21815 0 1285600 -334.21815 -334.21815 1.0809831e-05 9.3907885e-06 2.6302258e-05 -3.2635522e-06 -334.21815 0 1285658 -334.21815 -334.21815 -1.1043384e-07 -1.0233298e-06 1.8049315e-07 5.1153513e-07 -334.21815 0 Loop time of 21.3407 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.214824402 -334.218150789 -334.218150789 Force two-norm initial, final = 0.949122 1.40788e-09 Force max component initial, final = 0.835243 1.22338e-09 Final line search alpha, max atom move = 1 1.22338e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.18 | 19.18 | 19.18 | 0.0 | 89.87 Neigh | 0.67587 | 0.67587 | 0.67587 | 0.0 | 3.17 Comm | 0.41183 | 0.41183 | 0.41183 | 0.0 | 1.93 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 0.01 Other | | 1.071 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45917 ave 45917 max 45917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45917 Ave neighs/atom = 395.836 Neighbor list builds = 77 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 : 1285658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285658 -334.12297 -334.12297 128.19121 -296.64424 33.534887 647.68298 -334.12297 0 1285700 -334.12561 -334.12561 3.5275437 5.1106213 -7.085131 12.557141 -334.12561 0 1285800 -334.12571 -334.12571 -5.4547275 -1.5638659 -10.905747 -3.8945696 -334.12571 0 1285900 -334.12572 -334.12572 -1.8830337 -0.9182747 -3.1798535 -1.550973 -334.12572 0 1286000 -334.12572 -334.12572 0.74915124 1.0944756 0.5106478 0.64233036 -334.12572 0 1286100 -334.12572 -334.12572 -0.0024785216 0.034503186 0.0038316329 -0.045770383 -334.12572 0 1286200 -334.12572 -334.12572 0.007269843 0.00067867797 0.00091830168 0.020212549 -334.12572 0 1286300 -334.12572 -334.12572 0.0040764141 0.0024612489 -0.00026105178 0.010029045 -334.12572 0 1286400 -334.12572 -334.12572 -0.00015460488 -0.00052860916 -0.00058554472 0.00065033922 -334.12572 0 1286500 -334.12572 -334.12572 -1.1252779e-07 -1.0881561e-07 -1.2388973e-06 1.0101295e-06 -334.12572 0 1286600 -334.12572 -334.12572 5.1580217e-09 -2.5207747e-08 2.0138791e-08 2.0543022e-08 -334.12572 0 1286648 -334.12572 -334.12572 1.9870758e-08 2.8954201e-08 2.9276185e-08 1.3818894e-09 -334.12572 0 Loop time of 28.0312 on 1 procs for 990 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.122965503 -334.125717874 -334.125717874 Force two-norm initial, final = 0.879814 5.02393e-11 Force max component initial, final = 0.774095 3.49947e-11 Final line search alpha, max atom move = 1 3.49947e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.914 | 25.914 | 25.914 | 0.0 | 92.45 Neigh | 0.65497 | 0.65497 | 0.65497 | 0.0 | 2.34 Comm | 0.58508 | 0.58508 | 0.58508 | 0.0 | 2.09 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.022508 | 0.022508 | 0.022508 | 0.0 | 0.08 Other | | 0.8544 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45906 ave 45906 max 45906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45906 Ave neighs/atom = 395.741 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 : 1286648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286648 -334.04479 -334.04479 97.004077 -264.0106 18.128925 536.89391 -334.04479 0 1286700 -334.04669 -334.04669 1.4912665 17.33612 -30.33024 17.467919 -334.04669 0 1286800 -334.04675 -334.04675 -0.29471554 -0.12591992 -0.51890955 -0.23931716 -334.04675 0 1286900 -334.04675 -334.04675 -0.042314996 -0.044358754 -0.30621051 0.22362428 -334.04675 0 1287000 -334.04675 -334.04675 0.33599248 0.42753464 -0.074700189 0.65514297 -334.04675 0 1287100 -334.04675 -334.04675 0.095603476 -0.1040292 0.056129661 0.33470997 -334.04675 0 1287200 -334.04675 -334.04675 0.0091081553 0.014552239 0.0048598542 0.0079123724 -334.04675 0 1287300 -334.04675 -334.04675 -7.2999488e-06 4.1670784e-05 -0.00017018335 0.00010661272 -334.04675 0 1287400 -334.04675 -334.04675 5.8228757e-07 2.0705552e-05 -1.941219e-05 4.5350032e-07 -334.04675 0 1287464 -334.04675 -334.04675 -1.5258767e-08 6.4545835e-08 -1.8059347e-07 7.0271337e-08 -334.04675 0 Loop time of 23.5059 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 = -334.044787281 -334.04674944 -334.04674944 Force two-norm initial, final = 0.739177 2.63072e-10 Force max component initial, final = 0.641825 2.15911e-10 Final line search alpha, max atom move = 1 2.15911e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.282 | 21.282 | 21.282 | 0.0 | 90.54 Neigh | 0.65743 | 0.65743 | 0.65743 | 0.0 | 2.80 Comm | 0.40136 | 0.40136 | 0.40136 | 0.0 | 1.71 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.001869 | 0.001869 | 0.001869 | 0.0 | 0.01 Other | | 1.163 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45856 ave 45856 max 45856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45856 Ave neighs/atom = 395.31 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 : 1287464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287464 -333.98273 -333.98273 79.305066 -215.96251 16.675734 437.20198 -333.98273 0 1287500 -333.98391 -333.98391 1.4111808 2.0721662 5.4721016 -3.3107253 -333.98391 0 1287600 -333.98398 -333.98398 -0.35938237 -2.7844166 1.0057697 0.70049972 -333.98398 0 1287700 -333.98398 -333.98398 -0.36364464 -0.74796749 -0.64436127 0.30139484 -333.98398 0 1287800 -333.98398 -333.98398 -0.0040247805 0.0099803428 -0.0070346243 -0.01502006 -333.98398 0 1287900 -333.98398 -333.98398 -0.0049616449 -0.0051668846 -0.0051409343 -0.0045771157 -333.98398 0 1287930 -333.98398 -333.98398 1.5413703e-05 -0.001126567 0.00059146019 0.00058134794 -333.98398 0 Loop time of 13.4351 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.982732606 -333.983979633 -333.983979633 Force two-norm initial, final = 0.601698 1.72701e-06 Force max component initial, final = 0.522743 1.34739e-06 Final line search alpha, max atom move = 1 1.34739e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.356 | 12.356 | 12.356 | 0.0 | 91.97 Neigh | 0.28553 | 0.28553 | 0.28553 | 0.0 | 2.13 Comm | 0.19986 | 0.19986 | 0.19986 | 0.0 | 1.49 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.021346 | 0.021346 | 0.021346 | 0.0 | 0.16 Other | | 0.5723 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45860 ave 45860 max 45860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45860 Ave neighs/atom = 395.345 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 : 1287930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287930 -333.93873 -333.93873 53.697148 -159.26729 13.878384 306.48035 -333.93873 0 1288000 -333.93934 -333.93934 13.518951 8.176441 15.551816 16.828595 -333.93934 0 1288100 -333.93935 -333.93935 -0.77241113 -1.1932289 -0.80737551 -0.31662897 -333.93935 0 1288200 -333.93935 -333.93935 -0.2089008 -0.25326491 -0.43315609 0.059718595 -333.93935 0 1288300 -333.93935 -333.93935 -0.0082581801 0.068890646 0.11147392 -0.20513911 -333.93935 0 1288400 -333.93935 -333.93935 -0.003609713 -0.0042457259 -0.0018456316 -0.0047377816 -333.93935 0 1288500 -333.93935 -333.93935 0.00026796506 0.00022570828 0.00026635089 0.00031183601 -333.93935 0 1288600 -333.93935 -333.93935 -9.6643443e-05 -1.4970881e-05 -0.00057309474 0.00029813529 -333.93935 0 1288700 -333.93935 -333.93935 1.1556199e-08 4.7138474e-08 3.7604209e-08 -5.0074087e-08 -333.93935 0 1288800 -333.93935 -333.93935 2.2463477e-08 6.6543899e-09 2.7038717e-08 3.3697324e-08 -333.93935 0 1288900 -333.93935 -333.93935 1.1332234e-09 1.4110209e-09 3.622948e-10 1.6263545e-09 -333.93935 0 1288964 -333.93935 -333.93935 -5.9655315e-09 -4.0294251e-09 -5.9108762e-09 -7.956293e-09 -333.93935 0 Loop time of 29.1714 on 1 procs for 1034 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.938725247 -333.939346891 -333.939346891 Force two-norm initial, final = 0.426395 1.40537e-11 Force max component initial, final = 0.366499 9.51381e-12 Final line search alpha, max atom move = 1 9.51381e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.009 | 27.009 | 27.009 | 0.0 | 92.59 Neigh | 0.28811 | 0.28811 | 0.28811 | 0.0 | 0.99 Comm | 0.43906 | 0.43906 | 0.43906 | 0.0 | 1.51 Output | 0.016694 | 0.016694 | 0.016694 | 0.0 | 0.06 Modify | 0.022685 | 0.022685 | 0.022685 | 0.0 | 0.08 Other | | 1.396 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45828 ave 45828 max 45828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45828 Ave neighs/atom = 395.069 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 : 1288964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288964 -333.91386 -333.91386 28.248906 -96.577453 5.564953 175.75922 -333.91386 0 1289000 -333.91406 -333.91406 -20.780716 -26.940873 -16.952164 -18.44911 -333.91406 0 1289100 -333.91407 -333.91407 0.01436412 0.009703169 0.084662822 -0.051273631 -333.91407 0 1289200 -333.91407 -333.91407 0.0055794872 -0.013293467 -0.014936327 0.044968255 -333.91407 0 1289300 -333.91407 -333.91407 0.027095281 0.038554578 -0.063679614 0.10641088 -333.91407 0 1289400 -333.91407 -333.91407 -0.042402169 -0.065246479 -0.083478655 0.021518626 -333.91407 0 1289447 -333.91407 -333.91407 0.0019552279 0.0022088413 0.0016575171 0.0019993252 -333.91407 0 Loop time of 13.7399 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 = -333.913861287 -333.914066137 -333.914066137 Force two-norm initial, final = 0.247298 4.7908e-06 Force max component initial, final = 0.2102 2.64198e-06 Final line search alpha, max atom move = 1 2.64198e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.534 | 12.534 | 12.534 | 0.0 | 91.22 Neigh | 0.31115 | 0.31115 | 0.31115 | 0.0 | 2.26 Comm | 0.15045 | 0.15045 | 0.15045 | 0.0 | 1.09 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.01 Other | | 0.7428 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45864 ave 45864 max 45864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45864 Ave neighs/atom = 395.379 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 : 1289447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289447 -333.90873 -333.90873 -2.9760977 -32.085407 -1.9699654 25.127079 -333.90873 0 1289500 -333.90875 -333.90875 0.45560919 -0.12476348 3.6730675 -2.1814764 -333.90875 0 1289600 -333.90875 -333.90875 1.1993902 1.2543075 1.2530248 1.0908384 -333.90875 0 1289700 -333.90875 -333.90875 -0.17832645 0.1532809 -0.11242455 -0.5758357 -333.90875 0 1289800 -333.90875 -333.90875 0.1214458 0.1968634 -0.58601838 0.75349239 -333.90875 0 1289900 -333.90875 -333.90875 -0.12273465 -0.16713591 -0.17942936 -0.021638691 -333.90875 0 1289942 -333.90875 -333.90875 0.01664514 0.054208079 0.00036087542 -0.0046335335 -333.90875 0 Loop time of 13.8874 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 = -333.908734351 -333.90875307 -333.90875307 Force two-norm initial, final = 0.0518849 6.54409e-05 Force max component initial, final = 0.0383747 6.48351e-05 Final line search alpha, max atom move = 1 6.48351e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.9 | 12.9 | 12.9 | 0.0 | 92.89 Neigh | 0.22043 | 0.22043 | 0.22043 | 0.0 | 1.59 Comm | 0.20291 | 0.20291 | 0.20291 | 0.0 | 1.46 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.01 Other | | 0.5632 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45876 ave 45876 max 45876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45876 Ave neighs/atom = 395.483 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289942 -333.92351 -333.92351 -17.105122 53.866647 0.45640286 -105.63842 -333.92351 0 1290000 -333.92358 -333.92358 5.2384704 3.4254934 2.1873453 10.102572 -333.92358 0 1290100 -333.92359 -333.92359 -1.4749915 -0.16687982 -4.0112356 -0.24685898 -333.92359 0 1290200 -333.92359 -333.92359 0.057209075 0.58849978 -0.57514946 0.1582769 -333.92359 0 1290300 -333.92359 -333.92359 -0.093083218 -0.064399723 -0.095543791 -0.11930614 -333.92359 0 1290400 -333.92359 -333.92359 -0.017470298 -0.055500708 -0.017826995 0.020916808 -333.92359 0 1290477 -333.92359 -333.92359 -0.00025388161 0.0012743356 -0.0010880322 -0.0009479482 -333.92359 0 Loop time of 15.0895 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 = -333.923511942 -333.923589463 -333.923589463 Force two-norm initial, final = 0.146479 2.93098e-06 Force max component initial, final = 0.126345 1.52402e-06 Final line search alpha, max atom move = 1 1.52402e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.09 | 14.09 | 14.09 | 0.0 | 93.38 Neigh | 0.10342 | 0.10342 | 0.10342 | 0.0 | 0.69 Comm | 0.21442 | 0.21442 | 0.21442 | 0.0 | 1.42 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.01 Other | | 0.6801 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45916 ave 45916 max 45916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45916 Ave neighs/atom = 395.828 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290477 -333.95796 -333.95796 -44.556635 114.75362 -7.7298968 -240.69363 -333.95796 0 1290500 -333.9583 -333.9583 -36.957262 -76.097041 1.1248546 -35.8996 -333.9583 0 1290600 -333.95834 -333.95834 -4.6653845 -7.7989359 -1.8295498 -4.3676677 -333.95834 0 1290700 -333.95834 -333.95834 -0.57333374 -0.48681023 0.28949186 -1.5226829 -333.95834 0 1290800 -333.95834 -333.95834 0.034588299 0.019595534 0.27937465 -0.19520528 -333.95834 0 1290900 -333.95834 -333.95834 0.00090713547 -0.016455163 0.015520365 0.0036562045 -333.95834 0 1291000 -333.95834 -333.95834 -0.00010059778 -6.4364922e-05 -0.0010443579 0.0008069295 -333.95834 0 1291100 -333.95834 -333.95834 -5.8716107e-06 -5.81497e-06 -5.3715336e-06 -6.4283285e-06 -333.95834 0 1291162 -333.95834 -333.95834 -3.1229772e-08 3.3290146e-08 4.3159165e-08 -1.7013863e-07 -333.95834 0 Loop time of 19.5348 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 = -333.957957153 -333.958338895 -333.958338895 Force two-norm initial, final = 0.329005 2.58277e-10 Force max component initial, final = 0.287864 2.03492e-10 Final line search alpha, max atom move = 1 2.03492e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.019 | 18.019 | 18.019 | 0.0 | 92.24 Neigh | 0.42042 | 0.42042 | 0.42042 | 0.0 | 2.15 Comm | 0.30618 | 0.30618 | 0.30618 | 0.0 | 1.57 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.021893 | 0.021893 | 0.021893 | 0.0 | 0.11 Other | | 0.7666 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45921 ave 45921 max 45921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45921 Ave neighs/atom = 395.871 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 : 1291162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291162 -334.01094 -334.01094 -71.401557 175.21743 -20.190713 -369.23139 -334.01094 0 1291200 -334.0118 -334.0118 2.1801421 6.0407753 5.3691347 -4.8694838 -334.0118 0 1291300 -334.01184 -334.01184 2.9030273 6.7773712 0.24732599 1.6843847 -334.01184 0 1291400 -334.01184 -334.01184 0.57530361 1.3425137 0.67884901 -0.29545182 -334.01184 0 1291500 -334.01184 -334.01184 0.0064872863 0.015331282 -0.053257647 0.057388224 -334.01184 0 1291600 -334.01184 -334.01184 -0.00036999262 0.002118173 0.0018408175 -0.0050689684 -334.01184 0 1291700 -334.01184 -334.01184 -2.0979784e-05 -0.00013648201 -0.00019663755 0.00027018021 -334.01184 0 1291794 -334.01184 -334.01184 2.3115991e-06 2.4217928e-06 1.7037798e-06 2.8092246e-06 -334.01184 0 Loop time of 18.2838 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 = -334.010943393 -334.011844158 -334.011844158 Force two-norm initial, final = 0.504465 6.67398e-09 Force max component initial, final = 0.441557 3.35974e-09 Final line search alpha, max atom move = 1 3.35974e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.853 | 16.853 | 16.853 | 0.0 | 92.17 Neigh | 0.4684 | 0.4684 | 0.4684 | 0.0 | 2.56 Comm | 0.18965 | 0.18965 | 0.18965 | 0.0 | 1.04 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.01 Other | | 0.7713 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45962 ave 45962 max 45962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45962 Ave neighs/atom = 396.224 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291794 -334.0811 -334.0811 -103.01097 219.29662 -37.19792 -491.13162 -334.0811 0 1291800 -334.08215 -334.08215 -55.180166 -92.26202 -30.156557 -43.121921 -334.08215 0 1291900 -334.08269 -334.08269 -1.5756725 -2.2249647 -0.02618626 -2.4758664 -334.08269 0 1292000 -334.0827 -334.0827 -0.27421725 -0.27670654 0.280602 -0.82654722 -334.0827 0 1292100 -334.0827 -334.0827 0.10395747 0.37882798 1.2394342 -1.3063897 -334.0827 0 1292200 -334.0827 -334.0827 -0.065296042 -0.3159536 -0.15459371 0.27465919 -334.0827 0 1292223 -334.0827 -334.0827 0.036260258 0.11867702 -0.05205527 0.042159022 -334.0827 0 Loop time of 12.4993 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 = -334.081104147 -334.082698155 -334.082698155 Force two-norm initial, final = 0.664573 0.000171376 Force max component initial, final = 0.58726 0.000141856 Final line search alpha, max atom move = 1 0.000141856 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.395 | 11.395 | 11.395 | 0.0 | 91.17 Neigh | 0.37322 | 0.37322 | 0.37322 | 0.0 | 2.99 Comm | 0.19828 | 0.19828 | 0.19828 | 0.0 | 1.59 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.01 Other | | 0.5313 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45997 ave 45997 max 45997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45997 Ave neighs/atom = 396.526 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292223 -334.16658 -334.16658 -116.68962 266.05077 -39.325397 -576.79423 -334.16658 0 1292300 -334.16884 -334.16884 -5.933853 17.392889 1.2003326 -36.394781 -334.16884 0 1292400 -334.16886 -334.16886 0.18906196 0.17305111 -0.15143263 0.54556739 -334.16886 0 1292500 -334.16886 -334.16886 0.18833732 -0.33177916 0.41889956 0.47789157 -334.16886 0 1292600 -334.16886 -334.16886 0.18067573 0.24717225 0.18790097 0.10695396 -334.16886 0 1292700 -334.16886 -334.16886 -0.003396078 -0.016475997 0.0013841836 0.0049035789 -334.16886 0 1292800 -334.16886 -334.16886 0.00010525893 0.00060447762 0.00082643021 -0.001115131 -334.16886 0 1292827 -334.16886 -334.16886 1.2548709e-06 -2.2346069e-06 -6.3718666e-07 6.6364063e-06 -334.16886 0 Loop time of 17.5262 on 1 procs for 604 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.16658139 -334.168859066 -334.168859066 Force two-norm initial, final = 0.784946 4.71232e-08 Force max component initial, final = 0.689563 1.1038e-08 Final line search alpha, max atom move = 1 1.1038e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.913 | 15.913 | 15.913 | 0.0 | 90.79 Neigh | 0.62786 | 0.62786 | 0.62786 | 0.0 | 3.58 Comm | 0.27066 | 0.27066 | 0.27066 | 0.0 | 1.54 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0013545 | 0.0013545 | 0.0013545 | 0.0 | 0.01 Other | | 0.7132 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46004 ave 46004 max 46004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46004 Ave neighs/atom = 396.586 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 : 1292827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292827 -334.26399 -334.26399 -127.25201 299.57659 -31.885979 -649.44664 -334.26399 0 1292900 -334.26688 -334.26688 8.5044395 18.415352 9.5120759 -2.4141096 -334.26688 0 1293000 -334.26692 -334.26692 -0.027152657 1.0693885 -1.6018402 0.45099367 -334.26692 0 1293100 -334.26692 -334.26692 1.3190544 3.6031105 0.040711338 0.31334135 -334.26692 0 1293200 -334.26692 -334.26692 -0.58713195 -1.0659933 -0.47460486 -0.22079772 -334.26692 0 1293300 -334.26692 -334.26692 0.021703249 0.019732842 0.10297669 -0.05759979 -334.26692 0 1293377 -334.26692 -334.26692 0.023315151 0.024792488 0.028094013 0.017058953 -334.26692 0 Loop time of 15.9307 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.263990107 -334.266918937 -334.266918937 Force two-norm initial, final = 0.882928 5.00951e-05 Force max component initial, final = 0.776258 3.35757e-05 Final line search alpha, max atom move = 1 3.35757e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.405 | 14.405 | 14.405 | 0.0 | 90.42 Neigh | 0.64333 | 0.64333 | 0.64333 | 0.0 | 4.04 Comm | 0.257 | 0.257 | 0.257 | 0.0 | 1.61 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.01 Other | | 0.6239 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46024 ave 46024 max 46024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46024 Ave neighs/atom = 396.759 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 : 1293377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293377 -334.36906 -334.36906 -123.38163 323.34033 -20.556402 -672.92881 -334.36906 0 1293400 -334.37199 -334.37199 -3.5881 -35.715476 -6.2346516 31.185827 -334.37199 0 1293500 -334.3724 -334.3724 16.250405 30.142077 7.3799745 11.229162 -334.3724 0 1293600 -334.37241 -334.37241 3.4279144 4.8119416 2.3971979 3.0746038 -334.37241 0 1293700 -334.37241 -334.37241 0.10242683 0.097810811 0.072590195 0.13687947 -334.37241 0 1293800 -334.37241 -334.37241 0.0032268659 0.0086989337 0.015496419 -0.014514755 -334.37241 0 1293900 -334.37241 -334.37241 -0.0013897294 0.0030904838 -0.003666433 -0.0035932389 -334.37241 0 1294000 -334.37241 -334.37241 -0.00040328869 -0.00013836326 -0.0013053832 0.00023388042 -334.37241 0 1294100 -334.37241 -334.37241 -3.0430256e-06 -2.0109837e-06 -4.3457424e-06 -2.7723507e-06 -334.37241 0 1294170 -334.37241 -334.37241 -2.0970205e-08 -1.9629948e-08 -2.1043717e-08 -2.223695e-08 -334.37241 0 Loop time of 23.0971 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 = -334.369058393 -334.372409886 -334.372409886 Force two-norm initial, final = 0.922142 6.43712e-11 Force max component initial, final = 0.80415 2.65781e-11 Final line search alpha, max atom move = 1 2.65781e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.64 | 20.64 | 20.64 | 0.0 | 89.36 Neigh | 0.81261 | 0.81261 | 0.81261 | 0.0 | 3.52 Comm | 0.44139 | 0.44139 | 0.44139 | 0.0 | 1.91 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0017247 | 0.0017247 | 0.0017247 | 0.0 | 0.01 Other | | 1.201 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46053 ave 46053 max 46053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46053 Ave neighs/atom = 397.009 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 : 1294170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294170 -334.47647 -334.47647 -126.7951 302.36065 -16.015799 -666.73015 -334.47647 0 1294200 -334.47958 -334.47958 -34.271314 -41.028355 -45.075781 -16.709804 -334.47958 0 1294300 -334.47993 -334.47993 -3.6404244 19.08713 -56.111124 26.10272 -334.47993 0 1294400 -334.47997 -334.47997 2.2596758 1.5232595 3.1849148 2.0708532 -334.47997 0 1294500 -334.47997 -334.47997 0.0040733854 1.5010045 -0.25109501 -1.2376893 -334.47997 0 1294600 -334.47997 -334.47997 -0.034691416 0.11764276 -0.051454717 -0.17026229 -334.47997 0 1294700 -334.47997 -334.47997 0.0080713472 0.0060194353 0.020834132 -0.0026395255 -334.47997 0 1294800 -334.47997 -334.47997 -0.009203685 -0.01737012 -0.0078852191 -0.0023557159 -334.47997 0 1294900 -334.47997 -334.47997 0.0092853778 0.010720153 0.01064283 0.0064931499 -334.47997 0 1294993 -334.47997 -334.47997 -9.7176332e-07 1.1366303e-06 -2.906588e-06 -1.1453323e-06 -334.47997 0 Loop time of 24.9961 on 1 procs for 823 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 = -334.476466037 -334.479969021 -334.479969021 Force two-norm initial, final = 0.905934 4.13602e-09 Force max component initial, final = 0.796565 3.47214e-09 Final line search alpha, max atom move = 1 3.47214e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.044 | 22.044 | 22.044 | 0.0 | 88.19 Neigh | 1.0843 | 1.0843 | 1.0843 | 0.0 | 4.34 Comm | 0.43539 | 0.43539 | 0.43539 | 0.0 | 1.74 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.022377 | 0.022377 | 0.022377 | 0.0 | 0.09 Other | | 1.41 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46081 ave 46081 max 46081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46081 Ave neighs/atom = 397.25 Neighbor list builds = 140 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 : 1294993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294993 -334.5796 -334.5796 -133.92134 268.89774 -3.6773717 -666.98439 -334.5796 0 1295000 -334.58168 -334.58168 37.690642 -16.570628 71.652325 57.99023 -334.58168 0 1295100 -334.58283 -334.58283 -4.3800968 -0.94709773 -15.373935 3.1807418 -334.58283 0 1295200 -334.58284 -334.58284 -0.54839258 -3.7550539 2.4521731 -0.34229691 -334.58284 0 1295300 -334.58285 -334.58285 3.5231749 4.6482679 5.1586785 0.76257832 -334.58285 0 1295400 -334.58285 -334.58285 -0.037927682 -0.26733692 -0.24517193 0.3987258 -334.58285 0 1295500 -334.58285 -334.58285 -0.076454922 -0.12586203 0.1629869 -0.26648964 -334.58285 0 1295600 -334.58285 -334.58285 -0.078707123 -0.13077441 -0.13591447 0.030567515 -334.58285 0 1295700 -334.58285 -334.58285 0.057143822 0.033302483 0.083428067 0.054700916 -334.58285 0 1295800 -334.58285 -334.58285 0.0019228545 0.021910118 -0.0030786231 -0.013062932 -334.58285 0 1295900 -334.58285 -334.58285 -8.8376728e-05 9.1779915e-05 -0.00010709582 -0.00024981428 -334.58285 0 1296000 -334.58285 -334.58285 -3.1297161e-07 -2.4446463e-07 -5.5766812e-11 -6.9439444e-07 -334.58285 0 1296100 -334.58285 -334.58285 -4.1154704e-07 -2.6727211e-07 -5.4070917e-07 -4.2665984e-07 -334.58285 0 1296130 -334.58285 -334.58285 1.0378268e-08 1.9503382e-08 2.7909162e-08 -1.6277739e-08 -334.58285 0 Loop time of 34.5933 on 1 procs for 1137 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 = -334.57959598 -334.582848834 -334.582848834 Force two-norm initial, final = 0.888014 9.15934e-11 Force max component initial, final = 0.796688 3.33321e-11 Final line search alpha, max atom move = 1 3.33321e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.605 | 31.605 | 31.605 | 0.0 | 91.36 Neigh | 0.80228 | 0.80228 | 0.80228 | 0.0 | 2.32 Comm | 0.71938 | 0.71938 | 0.71938 | 0.0 | 2.08 Output | 0.021627 | 0.021627 | 0.021627 | 0.0 | 0.06 Modify | 0.0026739 | 0.0026739 | 0.0026739 | 0.0 | 0.01 Other | | 1.442 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46089 ave 46089 max 46089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46089 Ave neighs/atom = 397.319 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 : 1296130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296130 -334.67127 -334.67127 -108.89138 226.04615 20.276762 -572.99705 -334.67127 0 1296200 -334.67367 -334.67367 5.6248499 31.641791 -23.906205 9.1389635 -334.67367 0 1296300 -334.67377 -334.67377 -0.11870991 -0.67137466 2.0555437 -1.7402988 -334.67377 0 1296400 -334.67378 -334.67378 1.6317063 0.039016073 3.6939166 1.1621863 -334.67378 0 1296500 -334.67378 -334.67378 -0.25436214 -0.22820773 -0.23330866 -0.30157004 -334.67378 0 1296600 -334.67378 -334.67378 -0.0070194717 -0.0087596802 0.0047887702 -0.017087505 -334.67378 0 1296700 -334.67378 -334.67378 -6.8449714e-06 -0.00013046468 0.000221518 -0.00011158823 -334.67378 0 1296730 -334.67378 -334.67378 -0.00016436248 -5.4726275e-06 1.5598822e-05 -0.00050321363 -334.67378 0 Loop time of 17.8628 on 1 procs for 600 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 = -334.671272046 -334.673781421 -334.673781421 Force two-norm initial, final = 0.76233 6.09796e-07 Force max component initial, final = 0.684279 6.01059e-07 Final line search alpha, max atom move = 1 6.01059e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.804 | 15.804 | 15.804 | 0.0 | 88.47 Neigh | 0.88698 | 0.88698 | 0.88698 | 0.0 | 4.97 Comm | 0.44448 | 0.44448 | 0.44448 | 0.0 | 2.49 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.001349 | 0.001349 | 0.001349 | 0.0 | 0.01 Other | | 0.726 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 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 : 1296730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296730 -334.74397 -334.74397 -89.173897 139.9748 40.232469 -447.72896 -334.74397 0 1296800 -334.74548 -334.74548 3.5586179 -4.7722073 7.9499567 7.4981042 -334.74548 0 1296900 -334.74554 -334.74554 1.496531 3.0241301 1.2057829 0.25967993 -334.74554 0 1297000 -334.74554 -334.74554 0.70873008 -0.26936506 0.026575784 2.3689795 -334.74554 0 1297100 -334.74554 -334.74554 -1.7276234 -1.3250767 -2.4668408 -1.3909526 -334.74554 0 1297200 -334.74554 -334.74554 0.2020599 0.28405547 -0.8858272 1.2079514 -334.74554 0 1297300 -334.74554 -334.74554 0.13706723 0.69220536 -0.023851274 -0.25715238 -334.74554 0 1297400 -334.74554 -334.74554 0.15676209 0.41337079 -0.14661496 0.20353043 -334.74554 0 1297500 -334.74554 -334.74554 -0.0037091463 -0.00033636888 -0.0076614535 -0.0031296167 -334.74554 0 1297570 -334.74554 -334.74554 -0.001390121 0.0018344532 0.0024445528 -0.0084493689 -334.74554 0 Loop time of 24.2405 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 = -334.743969473 -334.745542405 -334.745542405 Force two-norm initial, final = 0.583809 1.34348e-05 Force max component initial, final = 0.534593 1.00902e-05 Final line search alpha, max atom move = 1 1.00902e-05 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.986 | 21.986 | 21.986 | 0.0 | 90.70 Neigh | 0.78837 | 0.78837 | 0.78837 | 0.0 | 3.25 Comm | 0.31761 | 0.31761 | 0.31761 | 0.0 | 1.31 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0018582 | 0.0018582 | 0.0018582 | 0.0 | 0.01 Other | | 1.147 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297570 -334.79139 -334.79139 -50.153782 60.701315 68.324347 -279.48701 -334.79139 0 1297600 -334.79199 -334.79199 -8.6020779 -42.754235 -27.411393 44.359395 -334.79199 0 1297700 -334.79204 -334.79204 -0.53066751 -6.5648263 3.2309831 1.7418406 -334.79204 0 1297800 -334.79204 -334.79204 -0.21756812 -0.41101211 -0.091423772 -0.15026849 -334.79204 0 1297900 -334.79204 -334.79204 0.021374803 0.14786365 -0.030179687 -0.053559552 -334.79204 0 1298000 -334.79204 -334.79204 0.0090357427 -0.00076998164 -0.011074327 0.038951537 -334.79204 0 1298100 -334.79204 -334.79204 -5.6732722e-05 0.00011516955 -3.6169397e-05 -0.00024919831 -334.79204 0 1298200 -334.79204 -334.79204 5.5221225e-07 1.0855618e-06 1.5281584e-06 -9.5708345e-07 -334.79204 0 1298238 -334.79204 -334.79204 1.1448423e-05 1.1778345e-05 1.3420903e-05 9.1460202e-06 -334.79204 0 Loop time of 19.2111 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 = -334.791388782 -334.792042045 -334.792042045 Force two-norm initial, final = 0.365807 2.39661e-08 Force max component initial, final = 0.333666 1.60209e-08 Final line search alpha, max atom move = 1 1.60209e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.454 | 17.454 | 17.454 | 0.0 | 90.85 Neigh | 0.51217 | 0.51217 | 0.51217 | 0.0 | 2.67 Comm | 0.29905 | 0.29905 | 0.29905 | 0.0 | 1.56 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.021856 | 0.021856 | 0.021856 | 0.0 | 0.11 Other | | 0.9235 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 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 : 1298238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298238 -334.8097 -334.8097 -20.636203 -41.695428 89.890227 -110.10341 -334.8097 0 1298300 -334.80982 -334.80982 1.3267932 0.68366759 1.4731146 1.8235973 -334.80982 0 1298400 -334.80982 -334.80982 0.75740167 0.3444239 2.0900743 -0.16229324 -334.80982 0 1298500 -334.80982 -334.80982 0.30030849 1.2180938 0.13148732 -0.44865563 -334.80982 0 1298600 -334.80982 -334.80982 1.9500104 1.9515734 2.1924931 1.7059646 -334.80982 0 1298700 -334.80982 -334.80982 0.10179842 -0.13278369 0.116792 0.32138695 -334.80982 0 1298800 -334.80982 -334.80982 0.14271492 0.23054123 0.04589201 0.15171152 -334.80982 0 1298900 -334.80982 -334.80982 -0.1118968 -0.041524508 -0.23561436 -0.058551515 -334.80982 0 1299000 -334.80982 -334.80982 0.0091513808 0.018193749 -0.0046850291 0.013945423 -334.80982 0 1299100 -334.80982 -334.80982 6.5921863e-06 8.6739497e-05 -5.294086e-05 -1.4022078e-05 -334.80982 0 1299200 -334.80982 -334.80982 3.5042393e-08 5.5871485e-08 1.5870681e-08 3.3385012e-08 -334.80982 0 1299218 -334.80982 -334.80982 9.7781788e-09 1.6640615e-08 2.3017992e-08 -1.0324071e-08 -334.80982 0 Loop time of 27.4123 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 = -334.809702448 -334.809819289 -334.809819289 Force two-norm initial, final = 0.181883 6.99833e-11 Force max component initial, final = 0.131438 2.74751e-11 Final line search alpha, max atom move = 1 2.74751e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.299 | 25.299 | 25.299 | 0.0 | 92.29 Neigh | 0.21994 | 0.21994 | 0.21994 | 0.0 | 0.80 Comm | 0.53919 | 0.53919 | 0.53919 | 0.0 | 1.97 Output | 0.01676 | 0.01676 | 0.01676 | 0.0 | 0.06 Modify | 0.042805 | 0.042805 | 0.042805 | 0.0 | 0.16 Other | | 1.295 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46094 ave 46094 max 46094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46094 Ave neighs/atom = 397.362 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 : 1299218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299218 -334.79856 -334.79856 16.35214 -153.43269 127.91206 74.577047 -334.79856 0 1299300 -334.79865 -334.79865 -0.29853217 -0.36549654 -0.15930567 -0.37079429 -334.79865 0 1299400 -334.79865 -334.79865 0.44482646 0.42070841 0.069246574 0.84452441 -334.79865 0 1299500 -334.79865 -334.79865 0.091340845 0.051328695 0.067206127 0.15548771 -334.79865 0 1299600 -334.79865 -334.79865 -0.020508888 0.00055870735 -0.0076663703 -0.054419 -334.79865 0 1299700 -334.79865 -334.79865 -0.0044075823 0.041530267 -0.0069056958 -0.047847318 -334.79865 0 1299800 -334.79865 -334.79865 0.0016380648 0.017077988 0.011095389 -0.023259182 -334.79865 0 1299900 -334.79865 -334.79865 0.0090238135 0.020535111 0.029442039 -0.022905709 -334.79865 0 1299960 -334.79865 -334.79865 0.001455199 -0.010725007 -0.0086889505 0.023779554 -334.79865 0 Loop time of 20.8903 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 = -334.798558917 -334.798649933 -334.798649933 Force two-norm initial, final = 0.256562 3.35348e-05 Force max component initial, final = 0.183157 2.83856e-05 Final line search alpha, max atom move = 1 2.83856e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.543 | 19.543 | 19.543 | 0.0 | 93.55 Neigh | 0.13464 | 0.13464 | 0.13464 | 0.0 | 0.64 Comm | 0.29947 | 0.29947 | 0.29947 | 0.0 | 1.43 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 0.01 Other | | 0.9111 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46074 ave 46074 max 46074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46074 Ave neighs/atom = 397.19 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 : 1299960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299960 -334.76093 -334.76093 59.136345 -235.84636 150.91762 262.33777 -334.76093 0 1300000 -334.76144 -334.76144 -2.4448286 -44.652846 -14.520434 51.838794 -334.76144 0 1300100 -334.76147 -334.76147 0.02808329 0.4572138 -0.65033412 0.27737019 -334.76147 0 1300200 -334.76147 -334.76147 -0.27617841 0.98706722 -0.98063346 -0.83496901 -334.76147 0 1300300 -334.76147 -334.76147 0.08621923 0.33845904 -0.2986339 0.21883254 -334.76147 0 1300400 -334.76147 -334.76147 -0.2722301 -0.56743702 -0.80447051 0.55521722 -334.76147 0 1300500 -334.76147 -334.76147 -0.14567423 -0.36607867 0.061215327 -0.13215936 -334.76147 0 1300600 -334.76147 -334.76147 -0.015740222 0.014172594 -0.033029737 -0.028363522 -334.76147 0 1300645 -334.76147 -334.76147 0.042088033 0.013581978 0.06627088 0.04641124 -334.76147 0 Loop time of 19.4114 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 = -334.76093225 -334.761470209 -334.761470209 Force two-norm initial, final = 0.466309 0.000115354 Force max component initial, final = 0.313168 7.91048e-05 Final line search alpha, max atom move = 1 7.91048e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.874 | 17.874 | 17.874 | 0.0 | 92.08 Neigh | 0.3928 | 0.3928 | 0.3928 | 0.0 | 2.02 Comm | 0.24834 | 0.24834 | 0.24834 | 0.0 | 1.28 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.001435 | 0.001435 | 0.001435 | 0.0 | 0.01 Other | | 0.8946 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300645 -334.70257 -334.70257 75.337585 -300.07496 150.79381 375.2939 -334.70257 0 1300700 -334.70369 -334.70369 15.916901 6.8045616 18.443182 22.50296 -334.70369 0 1300800 -334.70373 -334.70373 0.23777509 0.54311502 0.81403284 -0.64382257 -334.70373 0 1300900 -334.70373 -334.70373 0.28440431 -1.0073704 1.243668 0.61691535 -334.70373 0 1301000 -334.70373 -334.70373 0.0091644112 -0.0021114265 0.018486375 0.011118285 -334.70373 0 1301100 -334.70373 -334.70373 0.00045738591 -0.00030427009 0.00038879568 0.0012876321 -334.70373 0 1301200 -334.70373 -334.70373 1.0072417e-06 -3.640382e-06 7.0343499e-06 -3.7224288e-07 -334.70373 0 1301229 -334.70373 -334.70373 -2.5129336e-07 1.3328204e-06 -2.0241691e-06 -6.253131e-08 -334.70373 0 Loop time of 16.9856 on 1 procs for 584 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.702574196 -334.703730357 -334.703730357 Force two-norm initial, final = 0.615798 4.02496e-09 Force max component initial, final = 0.448047 2.41643e-09 Final line search alpha, max atom move = 1 2.41643e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.204 | 15.204 | 15.204 | 0.0 | 89.51 Neigh | 0.49976 | 0.49976 | 0.49976 | 0.0 | 2.94 Comm | 0.38614 | 0.38614 | 0.38614 | 0.0 | 2.27 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.01 Other | | 0.8944 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46057 ave 46057 max 46057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46057 Ave neighs/atom = 397.043 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 : 1301229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301229 -334.63075 -334.63075 93.320238 -340.96919 154.36285 466.56706 -334.63075 0 1301300 -334.63241 -334.63241 -1.012379 1.6158277 -1.8576512 -2.7953134 -334.63241 0 1301400 -334.63242 -334.63242 -0.88703605 -1.7678669 -1.0730906 0.17984935 -334.63242 0 1301500 -334.63242 -334.63242 -0.78289513 -1.2028645 -2.166125 1.0203041 -334.63242 0 1301600 -334.63242 -334.63242 0.12784623 -0.61917355 0.0047188294 0.9979934 -334.63242 0 1301700 -334.63242 -334.63242 -0.050509808 -0.10984786 -0.06635977 0.02467821 -334.63242 0 1301800 -334.63242 -334.63242 -1.78813e-06 -7.0875779e-06 -1.4400328e-06 3.1632207e-06 -334.63242 0 1301900 -334.63242 -334.63242 -1.9150786e-07 1.53177e-06 -1.975951e-06 -1.3034257e-07 -334.63242 0 1302000 -334.63242 -334.63242 1.1795059e-09 -1.4710658e-09 4.1603925e-09 8.4919087e-10 -334.63242 0 1302061 -334.63242 -334.63242 -1.3296869e-09 -1.1455834e-09 -8.0601293e-10 -2.0374644e-09 -334.63242 0 Loop time of 23.6211 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 = -334.630745646 -334.632421759 -334.632421759 Force two-norm initial, final = 0.732809 4.80826e-12 Force max component initial, final = 0.557078 2.43236e-12 Final line search alpha, max atom move = 1 2.43236e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.271 | 21.271 | 21.271 | 0.0 | 90.05 Neigh | 0.46946 | 0.46946 | 0.46946 | 0.0 | 1.99 Comm | 0.51033 | 0.51033 | 0.51033 | 0.0 | 2.16 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.0018222 | 0.0018222 | 0.0018222 | 0.0 | 0.01 Other | | 1.368 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46034 ave 46034 max 46034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46034 Ave neighs/atom = 396.845 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302061 -334.6898 -334.6898 -68.809907 9.664824 148.91632 -365.01086 -334.6898 0 1302100 -334.69072 -334.69072 -3.2582979 -18.728534 32.788379 -23.834738 -334.69072 0 1302200 -334.69082 -334.69082 -1.4390666 -2.6917704 0.15407487 -1.7795041 -334.69082 0 1302300 -334.69082 -334.69082 0.22086701 1.2176547 -0.77202776 0.21697413 -334.69082 0 1302400 -334.69082 -334.69082 -0.14163363 -0.29360741 0.01382998 -0.14512347 -334.69082 0 1302500 -334.69082 -334.69082 0.037874939 0.040717981 0.081392625 -0.0084857902 -334.69082 0 1302600 -334.69082 -334.69082 -0.080911618 0.0091922658 -0.13054694 -0.12138018 -334.69082 0 1302700 -334.69082 -334.69082 -0.00014663741 -0.0093040799 -0.0063639393 0.015228107 -334.69082 0 1302733 -334.69082 -334.69082 -0.0033475977 -0.012650951 0.019077313 -0.016469155 -334.69082 0 Loop time of 19.468 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 = -334.689799383 -334.690819088 -334.690819088 Force two-norm initial, final = 0.487852 3.45731e-05 Force max component initial, final = 0.43588 2.27759e-05 Final line search alpha, max atom move = 1 2.27759e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.542 | 17.542 | 17.542 | 0.0 | 90.11 Neigh | 0.62904 | 0.62904 | 0.62904 | 0.0 | 3.23 Comm | 0.28841 | 0.28841 | 0.28841 | 0.0 | 1.48 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.0014746 | 0.0014746 | 0.0014746 | 0.0 | 0.01 Other | | 1.006 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46038 ave 46038 max 46038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46038 Ave neighs/atom = 396.879 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 : 1302733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302733 -334.61847 -334.61847 89.765215 -366.66659 176.39531 459.56692 -334.61847 0 1302800 -334.62007 -334.62007 1.7381457 1.9977161 3.9633078 -0.74658693 -334.62007 0 1302900 -334.6201 -334.6201 -0.30631542 0.29694369 -0.81395504 -0.40193489 -334.6201 0 1303000 -334.6201 -334.6201 -0.82334978 -1.1740388 -0.14645099 -1.1495595 -334.6201 0 1303100 -334.62011 -334.62011 0.61758786 0.47958269 0.49884408 0.87433679 -334.62011 0 1303200 -334.62011 -334.62011 -0.0070066844 0.042327709 -0.074789856 0.011442094 -334.62011 0 1303287 -334.62011 -334.62011 0.00028175842 0.001929462 -0.0023712344 0.0012870476 -334.62011 0 Loop time of 15.8653 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.618472834 -334.620105127 -334.620105127 Force two-norm initial, final = 0.750556 4.99871e-06 Force max component initial, final = 0.548737 2.83116e-06 Final line search alpha, max atom move = 1 2.83116e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.567 | 14.567 | 14.567 | 0.0 | 91.82 Neigh | 0.4041 | 0.4041 | 0.4041 | 0.0 | 2.55 Comm | 0.18664 | 0.18664 | 0.18664 | 0.0 | 1.18 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.021524 | 0.021524 | 0.021524 | 0.0 | 0.14 Other | | 0.6854 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46038 ave 46038 max 46038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46038 Ave neighs/atom = 396.879 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 : 1303287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303287 -334.54643 -334.54643 90.40518 -353.54114 153.36093 471.39575 -334.54643 0 1303300 -334.54783 -334.54783 -1.5643789 -11.238711 6.3288078 0.21676619 -334.54783 0 1303400 -334.54809 -334.54809 0.20203623 -7.1558894 2.6542934 5.1077046 -334.54809 0 1303500 -334.54809 -334.54809 0.2412697 0.61260298 0.50401674 -0.39281062 -334.54809 0 1303600 -334.54809 -334.54809 0.11732417 -0.24874907 0.073717325 0.52700427 -334.54809 0 1303700 -334.54809 -334.54809 -0.092078351 0.082662668 -0.077987011 -0.28091071 -334.54809 0 1303800 -334.54809 -334.54809 -0.0096581746 -0.0024799608 0.0084290119 -0.034923575 -334.54809 0 1303900 -334.54809 -334.54809 0.00061167019 0.002705665 0.00085928669 -0.0017299411 -334.54809 0 1304000 -334.54809 -334.54809 -5.2483043e-06 -0.00071654385 -0.000690943 0.0013917419 -334.54809 0 1304100 -334.54809 -334.54809 1.6410864e-07 3.4331596e-07 1.6438494e-07 -1.5374978e-08 -334.54809 0 1304186 -334.54809 -334.54809 9.7993768e-09 -1.9744401e-09 -2.5900591e-09 3.3962629e-08 -334.54809 0 Loop time of 25.799 on 1 procs for 899 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.546428581 -334.548090915 -334.548090915 Force two-norm initial, final = 0.745545 4.49221e-11 Force max component initial, final = 0.562935 4.05521e-11 Final line search alpha, max atom move = 1 4.05521e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.544 | 23.544 | 23.544 | 0.0 | 91.26 Neigh | 0.61764 | 0.61764 | 0.61764 | 0.0 | 2.39 Comm | 0.31353 | 0.31353 | 0.31353 | 0.0 | 1.22 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0020461 | 0.0020461 | 0.0020461 | 0.0 | 0.01 Other | | 1.321 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45807 ave 45807 max 45807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45807 Ave neighs/atom = 394.888 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 : 1304186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304186 -334.47926 -334.47926 86.663186 -319.16595 134.72921 444.4263 -334.47926 0 1304200 -334.48047 -334.48047 -12.494367 -14.543726 16.055616 -38.994991 -334.48047 0 1304300 -334.4807 -334.4807 -3.5500263 -8.3515228 -0.94351671 -1.3550396 -334.4807 0 1304400 -334.4807 -334.4807 -0.017980652 1.8797448 -0.039712478 -1.8939743 -334.4807 0 1304500 -334.4807 -334.4807 0.7178442 1.3040616 0.29164597 0.55782507 -334.4807 0 1304600 -334.48071 -334.48071 0.075315395 0.51684825 -0.095843183 -0.19505888 -334.48071 0 1304700 -334.48071 -334.48071 0.012901908 0.011421923 0.011058003 0.016225798 -334.48071 0 1304800 -334.48071 -334.48071 0.0005903693 0.00071774351 0.00063886731 0.00041449709 -334.48071 0 1304900 -334.48071 -334.48071 8.243576e-06 0.00022522382 0.00022423196 -0.00042472506 -334.48071 0 1304948 -334.48071 -334.48071 1.2801269e-06 6.8768148e-07 1.8459978e-06 1.3067015e-06 -334.48071 0 Loop time of 21.5625 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.479262422 -334.480705082 -334.480705082 Force two-norm initial, final = 0.690487 9.46325e-09 Force max component initial, final = 0.530802 2.20476e-09 Final line search alpha, max atom move = 1 2.20476e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.678 | 19.678 | 19.678 | 0.0 | 91.26 Neigh | 0.34345 | 0.34345 | 0.34345 | 0.0 | 1.59 Comm | 0.35671 | 0.35671 | 0.35671 | 0.0 | 1.65 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 0.01 Other | | 1.182 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45787 ave 45787 max 45787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45787 Ave neighs/atom = 394.716 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304948 -334.42149 -334.42149 73.497815 -272.71862 110.14819 383.06388 -334.42149 0 1305000 -334.42251 -334.42251 4.6445896 -7.7385207 29.095387 -7.4230977 -334.42251 0 1305100 -334.42255 -334.42255 0.53728956 -0.52651975 0.32627154 1.8121169 -334.42255 0 1305200 -334.42255 -334.42255 0.04459181 2.2789103 -0.52081644 -1.6243184 -334.42255 0 1305300 -334.42255 -334.42255 -0.10350044 -0.20463239 -0.038583058 -0.067285868 -334.42255 0 1305400 -334.42255 -334.42255 0.00077733738 0.00070736441 0.00064735875 0.000977289 -334.42255 0 1305500 -334.42255 -334.42255 5.6691169e-05 9.2326406e-05 3.8913371e-05 3.883373e-05 -334.42255 0 1305600 -334.42255 -334.42255 4.9248772e-08 -2.8921785e-07 1.8141313e-07 2.5555104e-07 -334.42255 0 1305671 -334.42255 -334.42255 3.317082e-10 1.9825108e-08 -1.2620736e-08 -6.2092471e-09 -334.42255 0 Loop time of 20.7556 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 = -334.421489577 -334.422548412 -334.422548412 Force two-norm initial, final = 0.591976 7.37398e-11 Force max component initial, final = 0.457574 2.36892e-11 Final line search alpha, max atom move = 1 2.36892e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.107 | 19.107 | 19.107 | 0.0 | 92.06 Neigh | 0.54142 | 0.54142 | 0.54142 | 0.0 | 2.61 Comm | 0.28276 | 0.28276 | 0.28276 | 0.0 | 1.36 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0015583 | 0.0015583 | 0.0015583 | 0.0 | 0.01 Other | | 0.822 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45782 ave 45782 max 45782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45782 Ave neighs/atom = 394.672 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305671 -334.37645 -334.37645 59.223579 -213.56629 91.468776 299.76825 -334.37645 0 1305700 -334.37704 -334.37704 14.485337 -7.7754098 49.464285 1.7671364 -334.37704 0 1305800 -334.3771 -334.3771 2.4132951 6.293197 0.66910853 0.27757985 -334.3771 0 1305900 -334.3771 -334.3771 2.6613735 2.7415057 0.22426517 5.0183496 -334.3771 0 1306000 -334.3771 -334.3771 0.9240418 0.92649871 0.45934199 1.3862847 -334.3771 0 1306100 -334.37711 -334.37711 -0.021210501 -0.038749363 0.016356079 -0.041238219 -334.37711 0 1306200 -334.37711 -334.37711 -0.016915729 -0.015280871 -0.01687379 -0.018592526 -334.37711 0 1306300 -334.37711 -334.37711 -0.0019539249 -0.0023759952 -0.0013072496 -0.00217853 -334.37711 0 1306400 -334.37711 -334.37711 -0.00012062799 -5.1921108e-05 -5.910707e-05 -0.0002508558 -334.37711 0 1306500 -334.37711 -334.37711 1.0890032e-06 7.887438e-07 1.5463694e-06 9.318962e-07 -334.37711 0 1306600 -334.37711 -334.37711 -1.0018226e-08 -1.4652885e-08 -4.9354338e-09 -1.0466359e-08 -334.37711 0 1306630 -334.37711 -334.37711 -1.859343e-09 -2.5877371e-09 -6.6506681e-09 3.6603761e-09 -334.37711 0 Loop time of 27.3244 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.376452738 -334.377105937 -334.377105937 Force two-norm initial, final = 0.464737 9.63207e-12 Force max component initial, final = 0.358117 7.94527e-12 Final line search alpha, max atom move = 1 7.94527e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.952 | 24.952 | 24.952 | 0.0 | 91.32 Neigh | 0.55161 | 0.55161 | 0.55161 | 0.0 | 2.02 Comm | 0.52846 | 0.52846 | 0.52846 | 0.0 | 1.93 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.0021057 | 0.0021057 | 0.0021057 | 0.0 | 0.01 Other | | 1.289 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45762 ave 45762 max 45762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45762 Ave neighs/atom = 394.5 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306630 -334.34664 -334.34664 31.07506 -148.27345 43.004962 198.49367 -334.34664 0 1306700 -334.34691 -334.34691 1.1911091 -2.8937378 3.6936321 2.773433 -334.34691 0 1306800 -334.34691 -334.34691 0.40977129 0.27048863 0.68742706 0.27139817 -334.34691 0 1306900 -334.34692 -334.34692 -0.82865464 -0.754315 -1.3279603 -0.40368859 -334.34692 0 1307000 -334.34692 -334.34692 0.030768782 0.050026556 0.019960694 0.022319094 -334.34692 0 1307031 -334.34692 -334.34692 0.0046968293 -0.0040371078 0.009597406 0.0085301898 -334.34692 0 Loop time of 11.4375 on 1 procs for 401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.346636644 -334.346915084 -334.346915084 Force two-norm initial, final = 0.308081 2.7105e-05 Force max component initial, final = 0.237153 1.14667e-05 Final line search alpha, max atom move = 1 1.14667e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.503 | 10.503 | 10.503 | 0.0 | 91.83 Neigh | 0.19193 | 0.19193 | 0.19193 | 0.0 | 1.68 Comm | 0.1362 | 0.1362 | 0.1362 | 0.0 | 1.19 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.01 Other | | 0.6056 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45778 ave 45778 max 45778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45778 Ave neighs/atom = 394.638 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 : 1307031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307031 -334.33364 -334.33364 14.115376 -71.670361 21.250342 92.766147 -334.33364 0 1307100 -334.3337 -334.3337 1.0521275 3.0612582 5.0094135 -4.9142891 -334.3337 0 1307200 -334.33371 -334.33371 0.017978079 0.98756411 -0.43932677 -0.4943031 -334.33371 0 1307300 -334.33371 -334.33371 0.11322491 -0.071543712 0.25285865 0.15835979 -334.33371 0 1307400 -334.33371 -334.33371 -0.00067927314 -0.00063346582 -0.00075619349 -0.00064816013 -334.33371 0 1307474 -334.33371 -334.33371 2.9568397e-06 -3.0878437e-05 -2.248681e-05 6.2235767e-05 -334.33371 0 Loop time of 12.5504 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.333641194 -334.333705657 -334.333705657 Force two-norm initial, final = 0.145722 8.75099e-08 Force max component initial, final = 0.110839 7.43586e-08 Final line search alpha, max atom move = 1 7.43586e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.664 | 11.664 | 11.664 | 0.0 | 92.94 Neigh | 0.099194 | 0.099194 | 0.099194 | 0.0 | 0.79 Comm | 0.19475 | 0.19475 | 0.19475 | 0.0 | 1.55 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.021383 | 0.021383 | 0.021383 | 0.0 | 0.17 Other | | 0.5706 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45814 ave 45814 max 45814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45814 Ave neighs/atom = 394.948 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 : 1307474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307474 -334.338 -334.338 -23.932703 1.0549759 -16.677481 -56.175603 -334.338 0 1307500 -334.33802 -334.33802 1.5362993 0.89107104 0.79970186 2.9181249 -334.33802 0 1307600 -334.33802 -334.33802 0.083794712 -0.063958976 -0.27191428 0.58725739 -334.33802 0 1307700 -334.33802 -334.33802 -0.15902843 0.086483879 0.29207798 -0.85564714 -334.33802 0 1307800 -334.33802 -334.33802 -0.28538308 -0.17968422 -0.32051887 -0.35594613 -334.33802 0 1307900 -334.33802 -334.33802 0.0015071729 -0.0033044079 9.7776827e-05 0.0077281497 -334.33802 0 1308000 -334.33802 -334.33802 -8.3981453e-05 0.00058120314 -2.9134934e-05 -0.00080401257 -334.33802 0 1308029 -334.33802 -334.33802 6.2733624e-05 5.6184392e-05 3.764449e-05 9.4371991e-05 -334.33802 0 Loop time of 15.5654 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.338004459 -334.338024105 -334.338024105 Force two-norm initial, final = 0.0717549 1.85191e-07 Force max component initial, final = 0.0671216 1.1276e-07 Final line search alpha, max atom move = 1 1.1276e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.436 | 14.436 | 14.436 | 0.0 | 92.74 Neigh | 0.13011 | 0.13011 | 0.13011 | 0.0 | 0.84 Comm | 0.24384 | 0.24384 | 0.24384 | 0.0 | 1.57 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.01 Other | | 0.7544 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45834 ave 45834 max 45834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45834 Ave neighs/atom = 395.121 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 : 1308029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308029 -334.35958 -334.35958 -27.344438 96.749386 -34.882774 -143.89993 -334.35958 0 1308100 -334.35973 -334.35973 1.1516021 6.279168 -11.265495 8.441133 -334.35973 0 1308200 -334.35973 -334.35973 -0.13968382 -0.1580638 -0.44382314 0.18283549 -334.35973 0 1308300 -334.35974 -334.35974 -0.56127679 -0.70685249 -0.23025612 -0.74672175 -334.35974 0 1308400 -334.35974 -334.35974 0.038189461 0.099476888 -0.042577441 0.057668934 -334.35974 0 1308500 -334.35974 -334.35974 0.051266842 0.023725769 0.066848871 0.063225886 -334.35974 0 1308510 -334.35974 -334.35974 0.018078205 0.041328893 0.021382605 -0.0084768827 -334.35974 0 Loop time of 13.6565 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 = -334.359580543 -334.359735244 -334.359735244 Force two-norm initial, final = 0.217114 6.62046e-05 Force max component initial, final = 0.171933 4.93745e-05 Final line search alpha, max atom move = 1 4.93745e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.72 | 12.72 | 12.72 | 0.0 | 93.14 Neigh | 0.14554 | 0.14554 | 0.14554 | 0.0 | 1.07 Comm | 0.24737 | 0.24737 | 0.24737 | 0.0 | 1.81 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.041774 | 0.041774 | 0.041774 | 0.0 | 0.31 Other | | 0.502 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45854 ave 45854 max 45854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45854 Ave neighs/atom = 395.293 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308510 -334.39702 -334.39702 -53.974076 170.54372 -68.084232 -264.38171 -334.39702 0 1308600 -334.39749 -334.39749 -4.1260406 -8.5819763 -0.62771763 -3.1684278 -334.39749 0 1308700 -334.39749 -334.39749 0.50410508 1.0399792 -0.49026858 0.9626046 -334.39749 0 1308800 -334.39749 -334.39749 -0.033076289 -0.22273971 0.041705724 0.08180512 -334.39749 0 1308900 -334.39749 -334.39749 0.00057827898 0.016084065 -0.015721568 0.0013723392 -334.39749 0 1309000 -334.39749 -334.39749 7.4507988e-08 7.3244579e-08 1.8113187e-08 1.321662e-07 -334.39749 0 1309100 -334.39749 -334.39749 1.3137479e-08 -5.2534823e-08 4.6061283e-08 4.5885978e-08 -334.39749 0 1309107 -334.39749 -334.39749 -3.0713582e-09 -1.8987192e-09 -5.5683953e-09 -1.7469601e-09 -334.39749 0 Loop time of 17.2243 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 = -334.397024443 -334.397492507 -334.397492507 Force two-norm initial, final = 0.393941 1.23193e-11 Force max component initial, final = 0.315873 6.65273e-12 Final line search alpha, max atom move = 1 6.65273e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.8 | 15.8 | 15.8 | 0.0 | 91.73 Neigh | 0.2864 | 0.2864 | 0.2864 | 0.0 | 1.66 Comm | 0.39444 | 0.39444 | 0.39444 | 0.0 | 2.29 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.021615 | 0.021615 | 0.021615 | 0.0 | 0.13 Other | | 0.7215 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45854 ave 45854 max 45854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45854 Ave neighs/atom = 395.293 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 : 1309107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309107 -334.44861 -334.44861 -67.971083 235.48304 -101.48399 -337.9123 -334.44861 0 1309200 -334.44942 -334.44942 9.4033966 -1.5265657 16.133297 13.603458 -334.44942 0 1309300 -334.44945 -334.44945 0.2922118 0.06141836 0.86412608 -0.048909039 -334.44945 0 1309400 -334.44945 -334.44945 -0.011889448 -0.0059058415 0.015610023 -0.045372527 -334.44945 0 1309500 -334.44945 -334.44945 0.0023521411 0.0077328408 -0.0021329549 0.0014565373 -334.44945 0 Loop time of 11.6938 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 = -334.44860773 -334.449448919 -334.449448919 Force two-norm initial, final = 0.519821 9.98568e-06 Force max component initial, final = 0.403688 9.23528e-06 Final line search alpha, max atom move = 1 9.23528e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 89.62 Neigh | 0.60217 | 0.60217 | 0.60217 | 0.0 | 5.15 Comm | 0.17295 | 0.17295 | 0.17295 | 0.0 | 1.48 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.01 Other | | 0.4376 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45870 ave 45870 max 45870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45870 Ave neighs/atom = 395.431 Neighbor list builds = 78 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 : 1309500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309500 -334.51132 -334.51132 -74.35141 301.95562 -126.64175 -398.3681 -334.51132 0 1309600 -334.51254 -334.51254 -5.5996804 -10.382893 -7.675707 1.2595593 -334.51254 0 1309700 -334.51255 -334.51255 -0.044903137 -0.28692714 0.021203852 0.13101388 -334.51255 0 1309800 -334.51255 -334.51255 0.18493985 0.21876796 0.54052969 -0.20447809 -334.51255 0 1309900 -334.51255 -334.51255 0.011830208 -0.0020877875 0.013087975 0.024490438 -334.51255 0 1310000 -334.51255 -334.51255 -0.0022380919 -0.0036093114 0.0011072732 -0.0042122376 -334.51255 0 1310100 -334.51255 -334.51255 0.00038481024 0.00042430028 5.78882e-05 0.00067224225 -334.51255 0 1310200 -334.51255 -334.51255 -4.8968852e-06 -1.1469163e-06 9.7356679e-07 -1.4517306e-05 -334.51255 0 1310300 -334.51255 -334.51255 -1.6251658e-08 -2.8851474e-07 1.3426231e-07 1.0549746e-07 -334.51255 0 1310346 -334.51255 -334.51255 -9.5964114e-09 4.1817356e-08 -8.4083174e-08 1.3476583e-08 -334.51255 0 Loop time of 24.4882 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 = -334.511319585 -334.512546875 -334.512546875 Force two-norm initial, final = 0.631595 1.18794e-10 Force max component initial, final = 0.47586 1.00441e-10 Final line search alpha, max atom move = 1 1.00441e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.13 | 22.13 | 22.13 | 0.0 | 90.37 Neigh | 0.7258 | 0.7258 | 0.7258 | 0.0 | 2.96 Comm | 0.48904 | 0.48904 | 0.48904 | 0.0 | 2.00 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.00 Modify | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 0.01 Other | | 1.142 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45877 ave 45877 max 45877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45877 Ave neighs/atom = 395.491 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 : 1310346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310346 -334.58134 -334.58134 -84.64244 334.60444 -144.14001 -444.39176 -334.58134 0 1310400 -334.58281 -334.58281 -4.1061375 -4.8553577 0.21427431 -7.6773292 -334.58281 0 1310500 -334.58288 -334.58288 -1.917667 -3.2677626 0.077325663 -2.5625642 -334.58288 0 1310600 -334.58288 -334.58288 -1.6175637 0.20218211 -1.8222961 -3.2325772 -334.58288 0 1310700 -334.58288 -334.58288 -1.3181886 -1.0538105 -0.68613261 -2.2146227 -334.58288 0 1310800 -334.58288 -334.58288 0.13916052 -0.1162868 0.44626657 0.087501779 -334.58288 0 1310900 -334.58288 -334.58288 0.00016620571 -0.00094504131 0.020092203 -0.018648545 -334.58288 0 1311000 -334.58288 -334.58288 -0.02807284 -0.014228511 -0.037317152 -0.032672857 -334.58288 0 1311100 -334.58288 -334.58288 3.3759995e-05 -0.0042767513 -0.0056042369 0.0099822681 -334.58288 0 1311200 -334.58288 -334.58288 2.6870276e-08 1.1915909e-07 -6.6891079e-08 2.8342811e-08 -334.58288 0 1311273 -334.58288 -334.58288 1.3618743e-08 2.4431815e-08 -4.7962968e-09 2.1220711e-08 -334.58288 0 Loop time of 26.8427 on 1 procs for 927 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.581335983 -334.582883231 -334.582883231 Force two-norm initial, final = 0.70353 4.08191e-11 Force max component initial, final = 0.530772 2.91681e-11 Final line search alpha, max atom move = 1 2.91681e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.291 | 24.291 | 24.291 | 0.0 | 90.49 Neigh | 0.77806 | 0.77806 | 0.77806 | 0.0 | 2.90 Comm | 0.56283 | 0.56283 | 0.56283 | 0.0 | 2.10 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.02241 | 0.02241 | 0.02241 | 0.0 | 0.08 Other | | 1.188 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46123 ave 46123 max 46123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46123 Ave neighs/atom = 397.612 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 : 1311273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311273 -334.65347 -334.65347 -86.617314 347.72012 -160.65578 -446.91628 -334.65347 0 1311300 -334.65493 -334.65493 -8.4650049 -6.0706799 -22.200661 2.8763261 -334.65493 0 1311400 -334.65508 -334.65508 -13.080649 -21.228849 -12.073699 -5.9394005 -334.65508 0 1311500 -334.65509 -334.65509 0.052245687 -0.7772665 1.5890866 -0.65508307 -334.65509 0 1311600 -334.65509 -334.65509 0.0087315992 -1.0043384 -0.40645347 1.4369867 -334.65509 0 1311700 -334.65509 -334.65509 0.37124763 0.32255546 0.66883777 0.12234966 -334.65509 0 1311800 -334.65509 -334.65509 -0.043200499 -0.026089662 -0.058432258 -0.045079576 -334.65509 0 1311886 -334.65509 -334.65509 -0.0048434119 0.0010290878 0.0011804204 -0.016739744 -334.65509 0 Loop time of 18.1541 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 = -334.653471779 -334.655088191 -334.655088191 Force two-norm initial, final = 0.720467 2.98803e-05 Force max component initial, final = 0.533712 1.99936e-05 Final line search alpha, max atom move = 1 1.99936e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.866 | 15.866 | 15.866 | 0.0 | 87.39 Neigh | 1.1442 | 1.1442 | 1.1442 | 0.0 | 6.30 Comm | 0.29093 | 0.29093 | 0.29093 | 0.0 | 1.60 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.01 Other | | 0.8516 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46166 ave 46166 max 46166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46166 Ave neighs/atom = 397.983 Neighbor list builds = 96 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 : 1311886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311886 -334.72111 -334.72111 -82.059204 351.69171 -177.25773 -420.61159 -334.72111 0 1311900 -334.72228 -334.72228 32.690885 70.118337 42.458452 -14.504133 -334.72228 0 1312000 -334.72256 -334.72256 -0.44476104 -0.12469746 -2.7669826 1.5573969 -334.72256 0 1312100 -334.72257 -334.72257 0.11985696 -0.37665857 -0.32773834 1.0639678 -334.72257 0 1312200 -334.72257 -334.72257 -0.049876218 -0.40862629 0.74829593 -0.48929829 -334.72257 0 1312300 -334.72257 -334.72257 -0.014200325 -0.00011431291 -0.013685103 -0.02880156 -334.72257 0 1312337 -334.72257 -334.72257 0.0065058386 0.0091007439 0.005693273 0.0047234989 -334.72257 0 Loop time of 13.2891 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 = -334.72111203 -334.72256756 -334.72256756 Force two-norm initial, final = 0.703748 1.81556e-05 Force max component initial, final = 0.502232 1.08617e-05 Final line search alpha, max atom move = 1 1.08617e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.814 | 11.814 | 11.814 | 0.0 | 88.90 Neigh | 0.59298 | 0.59298 | 0.59298 | 0.0 | 4.46 Comm | 0.18532 | 0.18532 | 0.18532 | 0.0 | 1.39 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.01 Other | | 0.6959 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46179 ave 46179 max 46179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46179 Ave neighs/atom = 398.095 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 : 1312337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312337 -334.77699 -334.77699 -70.314241 322.07558 -182.29427 -350.72404 -334.77699 0 1312400 -334.77797 -334.77797 -31.77256 -33.532117 -27.351916 -34.433648 -334.77797 0 1312500 -334.77803 -334.77803 -1.4568853 3.8224759 -6.581457 -1.6116747 -334.77803 0 1312600 -334.77803 -334.77803 -1.7252578 -3.0406021 0.11198036 -2.2471516 -334.77803 0 1312700 -334.77803 -334.77803 0.051554346 0.26111313 0.061245276 -0.16769537 -334.77803 0 1312800 -334.77803 -334.77803 -0.25054062 -0.19000322 -0.25719473 -0.30442392 -334.77803 0 1312900 -334.77803 -334.77803 -0.0087834733 -0.034182259 -0.020949425 0.028781265 -334.77803 0 1313000 -334.77803 -334.77803 0.0051353565 0.013493332 -0.0021604116 0.0040731493 -334.77803 0 1313100 -334.77803 -334.77803 -1.4734742e-06 0.00021457393 0.00021894561 -0.00043793996 -334.77803 0 1313200 -334.77803 -334.77803 -2.3299042e-08 -1.069356e-07 6.8871369e-08 -3.183289e-08 -334.77803 0 1313227 -334.77803 -334.77803 -1.7253978e-09 -8.3224661e-09 -4.5572424e-09 7.703515e-09 -334.77803 0 Loop time of 26.5534 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 = -334.776986284 -334.778031458 -334.778031458 Force two-norm initial, final = 0.621014 2.63436e-11 Force max component initial, final = 0.418731 9.93183e-12 Final line search alpha, max atom move = 1 9.93183e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.474 | 23.474 | 23.474 | 0.0 | 88.40 Neigh | 1.4922 | 1.4922 | 1.4922 | 0.0 | 5.62 Comm | 0.4537 | 0.4537 | 0.4537 | 0.0 | 1.71 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.0019474 | 0.0019474 | 0.0019474 | 0.0 | 0.01 Other | | 1.131 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46179 ave 46179 max 46179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46179 Ave neighs/atom = 398.095 Neighbor list builds = 172 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313227 -334.81412 -334.81412 -38.926756 280.41699 -176.14518 -221.05208 -334.81412 0 1313300 -334.8146 -334.8146 1.6673917 0.091389003 1.9682459 2.9425404 -334.8146 0 1313400 -334.81461 -334.81461 0.31851431 -1.250167 1.9045729 0.301137 -334.81461 0 1313500 -334.81461 -334.81461 0.0031185389 0.025513873 -0.0010643866 -0.01509387 -334.81461 0 1313600 -334.81461 -334.81461 0.00019764186 0.00066249324 0.0010499045 -0.0011194722 -334.81461 0 1313700 -334.81461 -334.81461 1.3991476e-06 5.6740868e-06 4.7871975e-06 -6.2638415e-06 -334.81461 0 1313800 -334.81461 -334.81461 5.0284994e-08 3.2753559e-07 5.1706441e-07 -6.9374502e-07 -334.81461 0 1313887 -334.81461 -334.81461 -8.1592097e-08 -2.58574e-08 -1.1544895e-07 -1.0346994e-07 -334.81461 0 Loop time of 19.0129 on 1 procs for 660 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.814119826 -334.814605898 -334.814605898 Force two-norm initial, final = 0.482325 1.88213e-10 Force max component initial, final = 0.334753 1.37839e-10 Final line search alpha, max atom move = 1 1.37839e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.553 | 17.553 | 17.553 | 0.0 | 92.32 Neigh | 0.26242 | 0.26242 | 0.26242 | 0.0 | 1.38 Comm | 0.29277 | 0.29277 | 0.29277 | 0.0 | 1.54 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0014977 | 0.0014977 | 0.0014977 | 0.0 | 0.01 Other | | 0.9029 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46175 ave 46175 max 46175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46175 Ave neighs/atom = 398.06 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 : 1313887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313887 -334.82607 -334.82607 -13.657827 204.84993 -164.08657 -81.736835 -334.82607 0 1313900 -334.82616 -334.82616 -3.8649994 -4.584107 -11.858199 4.847308 -334.82616 0 1314000 -334.82618 -334.82618 0.11799158 -0.25794662 4.4875671 -3.8756457 -334.82618 0 1314100 -334.82618 -334.82618 -0.49051687 -2.1041441 0.64444878 -0.011855328 -334.82618 0 1314200 -334.82618 -334.82618 0.29657025 0.10615676 1.9327026 -1.1491487 -334.82618 0 1314300 -334.82618 -334.82618 0.17105984 -0.051493834 0.28250384 0.28216951 -334.82618 0 1314400 -334.82618 -334.82618 0.027318085 0.026857994 0.010994682 0.04410158 -334.82618 0 1314500 -334.82618 -334.82618 0.00076278973 0.00085863416 0.00098591662 0.0004438184 -334.82618 0 1314600 -334.82618 -334.82618 6.7381467e-06 1.400656e-05 1.2197766e-05 -5.9898856e-06 -334.82618 0 1314700 -334.82618 -334.82618 -4.9811722e-08 -1.9223802e-07 4.3324386e-08 -5.215354e-10 -334.82618 0 1314755 -334.82618 -334.82618 -2.7171347e-09 -3.2212206e-08 3.9319473e-08 -1.5258671e-08 -334.82618 0 Loop time of 24.5284 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 = -334.826065681 -334.826181566 -334.826181566 Force two-norm initial, final = 0.329693 6.41914e-11 Force max component initial, final = 0.24453 4.69427e-11 Final line search alpha, max atom move = 1 4.69427e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.726 | 22.726 | 22.726 | 0.0 | 92.65 Neigh | 0.18943 | 0.18943 | 0.18943 | 0.0 | 0.77 Comm | 0.31496 | 0.31496 | 0.31496 | 0.0 | 1.28 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.042702 | 0.042702 | 0.042702 | 0.0 | 0.17 Other | | 1.254 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46145 ave 46145 max 46145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46145 Ave neighs/atom = 397.802 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 : 1314755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314755 -334.80919 -334.80919 19.078333 97.870078 -143.95248 103.3174 -334.80919 0 1314800 -334.80931 -334.80931 0.91952748 0.93732957 0.98757813 0.83367474 -334.80931 0 1314900 -334.80931 -334.80931 1.6785118 1.0499846 1.4712497 2.5143011 -334.80931 0 1315000 -334.80931 -334.80931 0.65226812 -0.021899222 0.92784615 1.0508574 -334.80931 0 1315100 -334.80931 -334.80931 0.44247547 0.48336037 0.37530993 0.46875611 -334.80931 0 1315200 -334.80931 -334.80931 -0.31385068 -0.27301947 -0.48772426 -0.18080831 -334.80931 0 1315300 -334.80931 -334.80931 0.00012388279 0.0060264096 0.0025775967 -0.0082323579 -334.80931 0 1315400 -334.80931 -334.80931 0.0090315868 0.0015854853 0.032437896 -0.0069286207 -334.80931 0 1315500 -334.80931 -334.80931 -3.081128e-05 4.4507871e-06 8.7164889e-06 -0.00010560112 -334.80931 0 1315600 -334.80931 -334.80931 5.4214067e-09 -3.0996724e-08 -1.6087567e-08 6.3348511e-08 -334.80931 0 1315632 -334.80931 -334.80931 -6.9978439e-09 -8.4855093e-09 -4.9377554e-09 -7.5702669e-09 -334.80931 0 Loop time of 24.8873 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 = -334.809194943 -334.809313983 -334.809313983 Force two-norm initial, final = 0.245172 1.88313e-11 Force max component initial, final = 0.171832 1.01282e-11 Final line search alpha, max atom move = 1 1.01282e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.956 | 22.956 | 22.956 | 0.0 | 92.24 Neigh | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.61 Comm | 0.45404 | 0.45404 | 0.45404 | 0.0 | 1.82 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0018847 | 0.0018847 | 0.0018847 | 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: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46150 ave 46150 max 46150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46150 Ave neighs/atom = 397.845 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 : 1315632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315632 -334.76269 -334.76269 51.795303 -13.041618 -119.43002 287.85755 -334.76269 0 1315700 -334.76335 -334.76335 -1.0399245 -0.35940774 8.2169273 -10.977293 -334.76335 0 1315800 -334.76336 -334.76336 0.18797082 0.57197079 -0.52149049 0.51343215 -334.76336 0 1315900 -334.76336 -334.76336 0.27691613 0.089311156 0.29362174 0.4478155 -334.76336 0 1316000 -334.76336 -334.76336 0.091441708 0.10189189 0.15875966 0.013673575 -334.76336 0 1316100 -334.76336 -334.76336 -0.001462018 -0.014281105 0.0077997795 0.0020952715 -334.76336 0 1316200 -334.76336 -334.76336 -0.0042161206 -0.0029860675 -0.008318522 -0.0013437724 -334.76336 0 1316274 -334.76336 -334.76336 0.0063927933 0.0011416059 0.011378012 0.0066587623 -334.76336 0 Loop time of 18.4372 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 = -334.762692963 -334.763360614 -334.763360614 Force two-norm initial, final = 0.386912 1.59708e-05 Force max component initial, final = 0.343617 1.35841e-05 Final line search alpha, max atom move = 1 1.35841e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.758 | 16.758 | 16.758 | 0.0 | 90.89 Neigh | 0.17479 | 0.17479 | 0.17479 | 0.0 | 0.95 Comm | 0.44166 | 0.44166 | 0.44166 | 0.0 | 2.40 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 0.01 Other | | 1.061 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46142 ave 46142 max 46142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46142 Ave neighs/atom = 397.776 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 : 1316274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316274 -334.68935 -334.68935 87.458434 -104.97517 -92.520391 459.87087 -334.68935 0 1316300 -334.69087 -334.69087 -15.918618 0.93201972 -36.229715 -12.458159 -334.69087 0 1316400 -334.69101 -334.69101 1.093009 0.75277596 -1.6220899 4.1483409 -334.69101 0 1316500 -334.69101 -334.69101 1.1256765 1.5158501 0.90964723 0.95153213 -334.69101 0 1316600 -334.69101 -334.69101 0.23072183 0.22317127 0.28271078 0.18628343 -334.69101 0 1316700 -334.69101 -334.69101 0.10296784 0.06559052 0.12960166 0.11371135 -334.69101 0 1316800 -334.69101 -334.69101 0.00030845134 0.00033225448 8.2725476e-05 0.00051037407 -334.69101 0 1316900 -334.69101 -334.69101 -0.0001702694 -0.00027558018 -0.00051095185 0.00027572384 -334.69101 0 1316988 -334.69101 -334.69101 -2.6634668e-08 1.345356e-06 1.5915045e-06 -3.0167645e-06 -334.69101 0 Loop time of 20.5283 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 = -334.689352416 -334.691011494 -334.691011494 Force two-norm initial, final = 0.597258 8.24846e-09 Force max component initial, final = 0.54899 3.60083e-09 Final line search alpha, max atom move = 1 3.60083e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.888 | 18.888 | 18.888 | 0.0 | 92.01 Neigh | 0.42053 | 0.42053 | 0.42053 | 0.0 | 2.05 Comm | 0.32512 | 0.32512 | 0.32512 | 0.0 | 1.58 Output | 0.020729 | 0.020729 | 0.020729 | 0.0 | 0.10 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.01 Other | | 0.8721 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46142 ave 46142 max 46142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46142 Ave neighs/atom = 397.776 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 : 1316988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316988 -334.59519 -334.59519 116.45302 -186.99171 -64.960327 601.31111 -334.59519 0 1317000 -334.59737 -334.59737 106.39697 60.661276 197.2996 61.230042 -334.59737 0 1317100 -334.59789 -334.59789 3.3686684 6.9927441 4.2349903 -1.1217292 -334.59789 0 1317200 -334.59789 -334.59789 0.41736614 -0.50892084 1.8417673 -0.080748023 -334.59789 0 1317300 -334.59789 -334.59789 0.3219592 0.74434893 0.41148926 -0.18996059 -334.59789 0 1317400 -334.59789 -334.59789 -0.0012261766 0.021217798 -0.0096069363 -0.015289392 -334.59789 0 1317500 -334.59789 -334.59789 -0.0030731262 -0.038217656 0.021198104 0.0078001725 -334.59789 0 1317559 -334.59789 -334.59789 -0.013006898 0.004795973 -0.014972206 -0.028844461 -334.59789 0 Loop time of 16.61 on 1 procs for 571 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 = -334.595192548 -334.597892457 -334.597892457 Force two-norm initial, final = 0.785828 4.04492e-05 Force max component initial, final = 0.717938 3.44324e-05 Final line search alpha, max atom move = 1 3.44324e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.099 | 15.099 | 15.099 | 0.0 | 90.91 Neigh | 0.39019 | 0.39019 | 0.39019 | 0.0 | 2.35 Comm | 0.32661 | 0.32661 | 0.32661 | 0.0 | 1.97 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.01 Other | | 0.7922 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46107 ave 46107 max 46107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46107 Ave neighs/atom = 397.474 Neighbor list builds = 49 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 : 1317559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317559 -334.4874 -334.4874 144.05627 -259.59993 -33.486786 725.25552 -334.4874 0 1317600 -334.49092 -334.49092 -3.1422978 32.640772 -11.313422 -30.754244 -334.49092 0 1317700 -334.49108 -334.49108 -1.7917748 -4.6795936 -0.7466763 0.050945553 -334.49108 0 1317800 -334.49108 -334.49108 -1.8164585 -1.56986 -0.59100097 -3.2885147 -334.49108 0 1317900 -334.49108 -334.49108 -1.0973656 -0.44556476 -1.8757706 -0.97076144 -334.49108 0 1318000 -334.49108 -334.49108 -0.21785149 -0.22444873 -0.28172393 -0.1473818 -334.49108 0 1318100 -334.49108 -334.49108 -0.060670703 -0.015202488 -0.072195684 -0.094613937 -334.49108 0 1318200 -334.49108 -334.49108 0.016014917 -0.0099409341 -0.012316848 0.070302533 -334.49108 0 1318300 -334.49108 -334.49108 -0.0002907424 -0.00036746062 -0.00029843764 -0.00020632894 -334.49108 0 1318400 -334.49108 -334.49108 2.2886577e-05 3.0135807e-05 2.5461049e-05 1.3062876e-05 -334.49108 0 1318500 -334.49108 -334.49108 8.8941639e-09 5.0833299e-09 2.1437778e-08 1.6138389e-10 -334.49108 0 1318572 -334.49108 -334.49108 3.7977232e-09 8.6225375e-10 3.9637646e-09 6.5671513e-09 -334.49108 0 Loop time of 29.0405 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 = -334.487401762 -334.491081766 -334.491081766 Force two-norm initial, final = 0.953853 1.22941e-11 Force max component initial, final = 0.866071 7.84061e-12 Final line search alpha, max atom move = 1 7.84061e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.874 | 26.874 | 26.874 | 0.0 | 92.54 Neigh | 0.63191 | 0.63191 | 0.63191 | 0.0 | 2.18 Comm | 0.32552 | 0.32552 | 0.32552 | 0.0 | 1.12 Output | 0.020841 | 0.020841 | 0.020841 | 0.0 | 0.07 Modify | 0.043019 | 0.043019 | 0.043019 | 0.0 | 0.15 Other | | 1.146 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46066 ave 46066 max 46066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46066 Ave neighs/atom = 397.121 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318572 -334.37393 -334.37393 146.58026 -296.70033 -16.21441 752.65552 -334.37393 0 1318600 -334.37764 -334.37764 93.289619 38.480807 130.45987 110.92818 -334.37764 0 1318700 -334.37801 -334.37801 -2.8725941 -5.0393724 1.3673157 -4.9457258 -334.37801 0 1318800 -334.37803 -334.37803 2.9250894 2.4204704 5.2129237 1.1418741 -334.37803 0 1318900 -334.37803 -334.37803 1.6824708 0.89092194 2.1893986 1.9670919 -334.37803 0 1319000 -334.37803 -334.37803 -0.031978661 0.12632495 -0.0020427126 -0.22021821 -334.37803 0 1319100 -334.37803 -334.37803 -0.0006827363 -0.0024991404 -0.0049688225 0.005419754 -334.37803 0 1319200 -334.37803 -334.37803 -0.00011961807 -0.00077068423 -0.00037345898 0.000785289 -334.37803 0 1319300 -334.37803 -334.37803 2.0950782e-07 -1.4245848e-06 -3.3645214e-07 2.3895604e-06 -334.37803 0 1319400 -334.37803 -334.37803 -2.7031831e-10 7.2997348e-09 -3.6563052e-09 -4.4543846e-09 -334.37803 0 1319500 -334.37803 -334.37803 -2.8600825e-09 -7.4043709e-10 8.4728224e-10 -8.6870927e-09 -334.37803 0 1319537 -334.37803 -334.37803 -2.8413804e-09 -4.3896096e-09 -1.4533591e-09 -2.6811725e-09 -334.37803 0 Loop time of 28.0828 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 = -334.373928057 -334.378034462 -334.378034462 Force two-norm initial, final = 1.0022 6.66143e-12 Force max component initial, final = 0.898999 5.24594e-12 Final line search alpha, max atom move = 1 5.24594e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.476 | 25.476 | 25.476 | 0.0 | 90.72 Neigh | 0.91206 | 0.91206 | 0.91206 | 0.0 | 3.25 Comm | 0.43723 | 0.43723 | 0.43723 | 0.0 | 1.56 Output | 0.020841 | 0.020841 | 0.020841 | 0.0 | 0.07 Modify | 0.022551 | 0.022551 | 0.022551 | 0.0 | 0.08 Other | | 1.214 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45986 ave 45986 max 45986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45986 Ave neighs/atom = 396.431 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 : 1319537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319537 -334.26168 -334.26168 144.87191 -314.04329 -2.6562054 751.31523 -334.26168 0 1319600 -334.26557 -334.26557 12.130452 24.913949 -0.46578873 11.943195 -334.26557 0 1319700 -334.26569 -334.26569 -2.9425093 -5.2364565 -3.4706511 -0.12042033 -334.26569 0 1319800 -334.26569 -334.26569 -1.4972289 -3.8472217 -0.41341284 -0.23105213 -334.26569 0 1319900 -334.26569 -334.26569 -0.021585886 0.095618089 0.011493357 -0.1718691 -334.26569 0 1320000 -334.26569 -334.26569 -0.0016919751 -0.0081066504 -0.00032520395 0.0033559291 -334.26569 0 1320087 -334.26569 -334.26569 0.0036686406 0.012733375 -0.0045059447 0.0027784912 -334.26569 0 Loop time of 16.1639 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 = -334.261682016 -334.265691361 -334.265691361 Force two-norm initial, final = 1.0081 1.68146e-05 Force max component initial, final = 0.897631 1.5221e-05 Final line search alpha, max atom move = 1 1.5221e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.517 | 14.517 | 14.517 | 0.0 | 89.81 Neigh | 0.66426 | 0.66426 | 0.66426 | 0.0 | 4.11 Comm | 0.38898 | 0.38898 | 0.38898 | 0.0 | 2.41 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.01 Other | | 0.5918 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45968 ave 45968 max 45968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45968 Ave neighs/atom = 396.276 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 : 1320087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320087 -334.15623 -334.15623 138.76663 -314.69569 3.0591681 727.93642 -334.15623 0 1320100 -334.15913 -334.15913 -59.531414 -2.1539096 -15.967032 -160.4733 -334.15913 0 1320200 -334.15976 -334.15976 -2.6402402 -15.417004 -10.953186 18.449469 -334.15976 0 1320300 -334.15978 -334.15978 0.096398827 0.0096397826 0.15065548 0.12890122 -334.15978 0 1320400 -334.15978 -334.15978 0.040791609 0.25218492 -0.12741913 -0.002390964 -334.15978 0 1320500 -334.15978 -334.15978 0.056570069 0.03759324 0.13512443 -0.003007461 -334.15978 0 1320600 -334.15978 -334.15978 -0.0051114734 0.012587629 0.0021574705 -0.03007952 -334.15978 0 1320680 -334.15978 -334.15978 -1.0985842e-05 -1.5556888e-05 -1.011034e-05 -7.2902994e-06 -334.15978 0 Loop time of 17.2379 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.156231493 -334.159778909 -334.159778909 Force two-norm initial, final = 0.980214 8.57065e-08 Force max component initial, final = 0.869915 1.86002e-08 Final line search alpha, max atom move = 1 1.86002e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.146 | 15.146 | 15.146 | 0.0 | 87.86 Neigh | 0.83194 | 0.83194 | 0.83194 | 0.0 | 4.83 Comm | 0.29014 | 0.29014 | 0.29014 | 0.0 | 1.68 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.01 Other | | 0.9683 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45933 ave 45933 max 45933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45933 Ave neighs/atom = 395.974 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 : 1320680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320680 -334.0619 -334.0619 130.19773 -289.34689 12.644077 667.29601 -334.0619 0 1320700 -334.06436 -334.06436 -67.495503 -160.87786 -21.1868 -20.421851 -334.06436 0 1320800 -334.06478 -334.06478 0.38140026 2.3436714 -2.7162016 1.516731 -334.06478 0 1320900 -334.06478 -334.06478 0.79386102 0.28301546 1.2510488 0.84751882 -334.06478 0 1321000 -334.06478 -334.06478 1.0067373 1.3253245 0.23222455 1.4626628 -334.06478 0 1321100 -334.06478 -334.06478 0.29509132 0.42177699 0.3625163 0.10098067 -334.06478 0 1321200 -334.06478 -334.06478 0.008709129 0.036912085 -0.031634165 0.020849467 -334.06478 0 1321300 -334.06478 -334.06478 0.00272796 0.0035773344 0.0020697519 0.0025367937 -334.06478 0 1321400 -334.06478 -334.06478 -2.1673254e-06 -1.2422878e-05 1.6799214e-05 -1.0878312e-05 -334.06478 0 1321500 -334.06478 -334.06478 1.3948394e-08 9.3365772e-07 6.0950931e-07 -1.5013219e-06 -334.06478 0 1321600 -334.06478 -334.06478 1.0328454e-08 8.4475138e-09 1.3732884e-08 8.8049645e-09 -334.06478 0 1321629 -334.06478 -334.06478 6.5840393e-09 1.6386267e-08 -8.6270667e-09 1.1992918e-08 -334.06478 0 Loop time of 27.2112 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.061899626 -334.064780728 -334.064780728 Force two-norm initial, final = 0.898254 2.73669e-11 Force max component initial, final = 0.797634 1.95956e-11 Final line search alpha, max atom move = 1 1.95956e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.944 | 24.944 | 24.944 | 0.0 | 91.67 Neigh | 0.56688 | 0.56688 | 0.56688 | 0.0 | 2.08 Comm | 0.57037 | 0.57037 | 0.57037 | 0.0 | 2.10 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.00 Modify | 0.0020485 | 0.0020485 | 0.0020485 | 0.0 | 0.01 Other | | 1.127 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45881 ave 45881 max 45881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45881 Ave neighs/atom = 395.526 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321629 -333.98216 -333.98216 121.69196 -249.29116 24.703332 589.66371 -333.98216 0 1321700 -333.98426 -333.98426 1.2595266 8.6433662 2.4388715 -7.3036579 -333.98426 0 1321800 -333.98429 -333.98429 0.17548508 -1.1551622 0.27787638 1.403741 -333.98429 0 1321900 -333.98429 -333.98429 0.80317823 2.2621801 0.17838652 -0.031031907 -333.98429 0 1322000 -333.98429 -333.98429 0.0081923899 0.021969243 -0.038638893 0.04124682 -333.98429 0 1322100 -333.98429 -333.98429 0.0027400305 0.0027874953 0.00095430317 0.0044782931 -333.98429 0 1322143 -333.98429 -333.98429 -0.00021326821 -0.0011956698 -0.0011484414 0.0017043066 -333.98429 0 Loop time of 15.0783 on 1 procs for 514 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.982157163 -333.9842931 -333.9842931 Force two-norm initial, final = 0.789571 4.36671e-06 Force max component initial, final = 0.704997 2.03744e-06 Final line search alpha, max atom move = 1 2.03744e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.323 | 13.323 | 13.323 | 0.0 | 88.36 Neigh | 0.67411 | 0.67411 | 0.67411 | 0.0 | 4.47 Comm | 0.32099 | 0.32099 | 0.32099 | 0.0 | 2.13 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.01 Other | | 0.7585 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45840 ave 45840 max 45840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45840 Ave neighs/atom = 395.172 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322143 -333.91939 -333.91939 80.62069 -209.82567 9.340799 442.34694 -333.91939 0 1322200 -333.92062 -333.92062 8.088314 19.137391 3.2512597 1.8762919 -333.92062 0 1322300 -333.92065 -333.92065 0.21262291 -1.4831883 1.2441657 0.87689132 -333.92065 0 1322400 -333.92065 -333.92065 0.2651611 -1.2589589 0.97241546 1.0820267 -333.92065 0 1322500 -333.92065 -333.92065 -0.045287924 -0.013549852 -0.15751587 0.035201947 -333.92065 0 1322600 -333.92065 -333.92065 -0.0093015395 -0.016528159 -0.017420748 0.0060442888 -333.92065 0 1322700 -333.92065 -333.92065 -2.8402528e-05 -3.2374866e-05 -1.4556367e-07 -5.2687153e-05 -333.92065 0 1322708 -333.92065 -333.92065 -5.3956577e-05 0.00022886279 -0.00036671217 -2.4020355e-05 -333.92065 0 Loop time of 16.3674 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 = -333.919387948 -333.920651623 -333.920651623 Force two-norm initial, final = 0.604451 9.00805e-07 Force max component initial, final = 0.528975 4.38564e-07 Final line search alpha, max atom move = 1 4.38564e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.609 | 14.609 | 14.609 | 0.0 | 89.26 Neigh | 0.52443 | 0.52443 | 0.52443 | 0.0 | 3.20 Comm | 0.33117 | 0.33117 | 0.33117 | 0.0 | 2.02 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.01 Other | | 0.9015 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45828 ave 45828 max 45828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45828 Ave neighs/atom = 395.069 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 : 1322708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322708 -333.87507 -333.87507 59.304549 -152.64738 11.001968 319.55906 -333.87507 0 1322800 -333.87571 -333.87571 0.19305418 5.2863977 -3.2245525 -1.4826826 -333.87571 0 1322900 -333.87571 -333.87571 -0.59244139 -0.53465972 -1.0291294 -0.21353508 -333.87571 0 1323000 -333.87572 -333.87572 0.23877969 0.063628998 0.2626309 0.39007917 -333.87572 0 1323100 -333.87572 -333.87572 0.10149932 -0.15267168 0.57428601 -0.11711637 -333.87572 0 1323200 -333.87572 -333.87572 6.3838299e-06 7.4367994e-05 7.6875755e-05 -0.00013209226 -333.87572 0 1323300 -333.87572 -333.87572 -4.158901e-08 2.7790939e-07 8.0653091e-08 -4.8332951e-07 -333.87572 0 1323400 -333.87572 -333.87572 -2.4789859e-09 4.9415525e-09 -1.6902587e-08 4.5240772e-09 -333.87572 0 1323500 -333.87572 -333.87572 8.9258863e-09 -5.5441757e-09 1.3025161e-08 1.9296673e-08 -333.87572 0 1323525 -333.87572 -333.87572 -1.5252299e-09 -2.681661e-09 1.5144283e-10 -2.0454716e-09 -333.87572 0 Loop time of 23.2157 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 = -333.875069754 -333.875715035 -333.875715035 Force two-norm initial, final = 0.436908 5.7422e-12 Force max component initial, final = 0.382195 3.20795e-12 Final line search alpha, max atom move = 1 3.20795e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.224 | 21.224 | 21.224 | 0.0 | 91.42 Neigh | 0.40458 | 0.40458 | 0.40458 | 0.0 | 1.74 Comm | 0.39027 | 0.39027 | 0.39027 | 0.0 | 1.68 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 0.01 Other | | 1.195 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45852 ave 45852 max 45852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45852 Ave neighs/atom = 395.276 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 : 1323525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323525 -333.85024 -333.85024 30.062371 -90.329434 5.782148 174.7344 -333.85024 0 1323600 -333.85044 -333.85044 1.3224585 0.43474879 2.3585567 1.1740701 -333.85044 0 1323700 -333.85045 -333.85045 -0.13648886 -0.27986928 0.017622171 -0.14721947 -333.85045 0 1323800 -333.85045 -333.85045 -0.017096965 -0.0051453965 -0.058499139 0.012353641 -333.85045 0 1323900 -333.85045 -333.85045 -0.0045270167 -0.0068842966 0.00038329383 -0.0070800472 -333.85045 0 1324000 -333.85045 -333.85045 -2.2575957e-07 6.4053083e-08 -4.9697122e-07 -2.4436058e-07 -333.85045 0 1324091 -333.85045 -333.85045 -1.6397509e-08 -4.093826e-08 1.9552144e-08 -2.7806411e-08 -333.85045 0 Loop time of 16.0089 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 = -333.850242873 -333.850446345 -333.850446345 Force two-norm initial, final = 0.242887 8.06266e-11 Force max component initial, final = 0.209005 4.89732e-11 Final line search alpha, max atom move = 1 4.89732e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.599 | 14.599 | 14.599 | 0.0 | 91.20 Neigh | 0.29247 | 0.29247 | 0.29247 | 0.0 | 1.83 Comm | 0.2961 | 0.2961 | 0.2961 | 0.0 | 1.85 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.037904 | 0.037904 | 0.037904 | 0.0 | 0.24 Other | | 0.7828 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45880 ave 45880 max 45880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45880 Ave neighs/atom = 395.517 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 : 1324091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324091 -333.84547 -333.84547 0.034163475 -22.900989 -2.2595032 25.262983 -333.84547 0 1324100 -333.84549 -333.84549 -1.5743102 -2.9593684 -0.69614332 -1.0674189 -333.84549 0 1324200 -333.84549 -333.84549 0.24574617 -0.38262867 0.32550558 0.79436161 -333.84549 0 1324300 -333.84549 -333.84549 -0.018239364 -0.041216769 -0.05167197 0.038170649 -333.84549 0 1324400 -333.84549 -333.84549 0.0051142531 0.011974872 0.0086412853 -0.005273398 -333.84549 0 1324500 -333.84549 -333.84549 0.00017178627 -0.00027508717 0.00064472083 0.00014572515 -333.84549 0 1324600 -333.84549 -333.84549 -2.1641365e-07 -1.8799916e-07 -2.6973161e-07 -1.9151017e-07 -333.84549 0 1324700 -333.84549 -333.84549 -3.6653873e-08 -1.291059e-08 -5.5073252e-08 -4.1977776e-08 -333.84549 0 1324739 -333.84549 -333.84549 -3.2561781e-09 -3.2307336e-09 -3.3289895e-09 -3.2088113e-09 -333.84549 0 Loop time of 18.1801 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 = -333.845473237 -333.845490832 -333.845490832 Force two-norm initial, final = 0.0443727 8.36836e-12 Force max component initial, final = 0.0302195 3.98212e-12 Final line search alpha, max atom move = 1 3.98212e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.89 | 16.89 | 16.89 | 0.0 | 92.90 Neigh | 0.0029578 | 0.0029578 | 0.0029578 | 0.0 | 0.02 Comm | 0.26685 | 0.26685 | 0.26685 | 0.0 | 1.47 Output | 0.020698 | 0.020698 | 0.020698 | 0.0 | 0.11 Modify | 0.0014443 | 0.0014443 | 0.0014443 | 0.0 | 0.01 Other | | 0.9983 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45888 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45888 Ave neighs/atom = 395.586 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 : 1324739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324739 -333.86105 -333.86105 -18.379071 51.559994 1.8049479 -108.50216 -333.86105 0 1324800 -333.86113 -333.86113 0.39723241 -0.20080589 0.44647221 0.94603091 -333.86113 0 1324900 -333.86113 -333.86113 1.0042066 0.74305275 1.311272 0.95829511 -333.86113 0 1325000 -333.86113 -333.86113 -0.15662122 -0.46726477 -0.62003386 0.61743498 -333.86113 0 1325100 -333.86113 -333.86113 0.076755594 -1.6458702 -1.3904342 3.2665712 -333.86113 0 1325200 -333.86113 -333.86113 0.018715351 0.027218102 -0.017684897 0.046612847 -333.86113 0 1325300 -333.86113 -333.86113 0.038850307 0.072118396 0.015485596 0.02894693 -333.86113 0 1325400 -333.86113 -333.86113 -0.00054581515 -0.001179631 0.0025095172 -0.0029673317 -333.86113 0 1325451 -333.86113 -333.86113 2.4976565e-06 7.2545117e-05 6.68552e-05 -0.00013190735 -333.86113 0 Loop time of 20.0985 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 = -333.861046946 -333.861133464 -333.861133464 Force two-norm initial, final = 0.148797 4.04876e-07 Force max component initial, final = 0.12979 1.57791e-07 Final line search alpha, max atom move = 1 1.57791e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.87 | 18.87 | 18.87 | 0.0 | 93.89 Neigh | 0.22481 | 0.22481 | 0.22481 | 0.0 | 1.12 Comm | 0.1928 | 0.1928 | 0.1928 | 0.0 | 0.96 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0016005 | 0.0016005 | 0.0016005 | 0.0 | 0.01 Other | | 0.809 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45916 ave 45916 max 45916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45916 Ave neighs/atom = 395.828 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325451 -333.89661 -333.89661 -47.953565 112.33076 -5.821537 -250.36991 -333.89661 0 1325500 -333.89699 -333.89699 15.908698 31.214909 7.366993 9.1441913 -333.89699 0 1325600 -333.89701 -333.89701 0.76640618 2.0194156 3.1320565 -2.8522536 -333.89701 0 1325700 -333.89701 -333.89701 0.091499188 -0.28408544 0.94141895 -0.38283594 -333.89701 0 1325800 -333.89701 -333.89701 0.028233799 0.14581627 0.16141873 -0.2225336 -333.89701 0 1325900 -333.89701 -333.89701 0.0050357569 -0.024506909 -0.010576721 0.050190902 -333.89701 0 1326000 -333.89701 -333.89701 0.00010023526 -0.0011956077 0.002245533 -0.00074921947 -333.89701 0 1326100 -333.89701 -333.89701 -4.0787694e-05 -4.579095e-05 -3.7225674e-05 -3.9346459e-05 -333.89701 0 1326200 -333.89701 -333.89701 6.2640124e-08 6.9417298e-08 4.8011575e-08 7.04915e-08 -333.89701 0 1326240 -333.89701 -333.89701 1.5140916e-08 -1.2656128e-08 4.0073607e-08 1.8005271e-08 -333.89701 0 Loop time of 22.4291 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 = -333.896607235 -333.897014595 -333.897014595 Force two-norm initial, final = 0.338686 5.85686e-11 Force max component initial, final = 0.299481 4.79316e-11 Final line search alpha, max atom move = 1 4.79316e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.776 | 20.776 | 20.776 | 0.0 | 92.63 Neigh | 0.40069 | 0.40069 | 0.40069 | 0.0 | 1.79 Comm | 0.38402 | 0.38402 | 0.38402 | 0.0 | 1.71 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0017076 | 0.0017076 | 0.0017076 | 0.0 | 0.01 Other | | 0.866 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45921 ave 45921 max 45921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45921 Ave neighs/atom = 395.871 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 : 1326240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326240 -333.9511 -333.9511 -70.181005 176.97764 -11.018058 -376.50259 -333.9511 0 1326300 -333.95201 -333.95201 -1.5770246 -1.2194087 -0.87442808 -2.6372371 -333.95201 0 1326400 -333.95204 -333.95204 0.59858856 1.1261826 -0.56038578 1.2299688 -333.95204 0 1326500 -333.95204 -333.95204 -0.043714085 -0.1328721 -0.46889419 0.47062404 -333.95204 0 1326600 -333.95204 -333.95204 -0.015094256 -0.014120363 -0.0037183455 -0.02744406 -333.95204 0 1326700 -333.95204 -333.95204 -0.016400909 0.0051594556 0.0077498413 -0.062112023 -333.95204 0 1326800 -333.95204 -333.95204 -0.0016882555 0.0027384578 -0.0053390832 -0.002464141 -333.95204 0 1326900 -333.95204 -333.95204 -7.0753877e-05 -0.00027991114 0.00050460705 -0.00043695755 -333.95204 0 1327000 -333.95204 -333.95204 -3.4834682e-08 -1.0433632e-06 -1.0970662e-06 2.0359253e-06 -333.95204 0 1327067 -333.95204 -333.95204 -7.1741367e-09 -3.4564911e-08 2.0513034e-08 -7.4705335e-09 -333.95204 0 Loop time of 23.6293 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 = -333.951104422 -333.952041882 -333.952041882 Force two-norm initial, final = 0.513451 6.67537e-11 Force max component initial, final = 0.450316 4.1331e-11 Final line search alpha, max atom move = 1 4.1331e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.543 | 21.543 | 21.543 | 0.0 | 91.17 Neigh | 0.51872 | 0.51872 | 0.51872 | 0.0 | 2.20 Comm | 0.43347 | 0.43347 | 0.43347 | 0.0 | 1.83 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.0018756 | 0.0018756 | 0.0018756 | 0.0 | 0.01 Other | | 1.132 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45942 ave 45942 max 45942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45942 Ave neighs/atom = 396.052 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327067 -334.02321 -334.02321 -104.02576 210.8372 -19.039045 -503.87545 -334.02321 0 1327100 -334.02471 -334.02471 -67.493006 -109.4938 -24.98681 -67.998407 -334.02471 0 1327200 -334.02488 -334.02488 -1.3331049 -0.53650333 0.40856298 -3.8713744 -334.02488 0 1327300 -334.02488 -334.02488 0.5698919 0.16155422 0.79469777 0.75342372 -334.02488 0 1327400 -334.02489 -334.02489 0.39506502 0.49176642 0.41835686 0.27507179 -334.02489 0 1327500 -334.02489 -334.02489 0.34023524 0.41149593 0.18307654 0.42613324 -334.02489 0 1327600 -334.02489 -334.02489 -0.15879537 -0.23865004 -0.32263617 0.084900103 -334.02489 0 1327700 -334.02489 -334.02489 0.016841186 0.015196963 0.0058548903 0.029471706 -334.02489 0 1327800 -334.02489 -334.02489 -0.021471328 -0.018116704 -0.018334175 -0.027963105 -334.02489 0 1327900 -334.02489 -334.02489 -1.68209e-06 -2.4517955e-05 2.2474099e-05 -3.0024137e-06 -334.02489 0 1328000 -334.02489 -334.02489 -2.1421255e-07 4.1308322e-06 -2.8772784e-06 -1.8961915e-06 -334.02489 0 1328100 -334.02489 -334.02489 1.3884812e-08 1.0139244e-08 2.5387288e-08 6.127903e-09 -334.02489 0 1328145 -334.02489 -334.02489 1.6966602e-09 4.9865278e-09 4.8409848e-09 -4.7375322e-09 -334.02489 0 Loop time of 30.7904 on 1 procs for 1078 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.023210383 -334.024885535 -334.024885535 Force two-norm initial, final = 0.674352 1.33573e-11 Force max component initial, final = 0.602584 5.96135e-12 Final line search alpha, max atom move = 1 5.96135e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.463 | 28.463 | 28.463 | 0.0 | 92.44 Neigh | 0.47802 | 0.47802 | 0.47802 | 0.0 | 1.55 Comm | 0.53985 | 0.53985 | 0.53985 | 0.0 | 1.75 Output | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.00 Modify | 0.0024059 | 0.0024059 | 0.0024059 | 0.0 | 0.01 Other | | 1.307 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45943 ave 45943 max 45943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45943 Ave neighs/atom = 396.06 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 : 1328145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328145 -334.11124 -334.11124 -123.54127 255.43585 -18.298011 -607.76166 -334.11124 0 1328200 -334.11356 -334.11356 -2.6898925 2.7466143 -0.23360399 -10.582688 -334.11356 0 1328300 -334.11368 -334.11368 1.3579511 4.3578221 -1.8077499 1.5237811 -334.11368 0 1328400 -334.11369 -334.11369 0.11214426 -0.3117332 0.61378605 0.034379928 -334.11369 0 1328500 -334.11369 -334.11369 -0.2296247 -0.5233784 -0.11955134 -0.045944346 -334.11369 0 1328600 -334.11369 -334.11369 -0.065507775 -0.022069394 -0.097995514 -0.076458417 -334.11369 0 1328700 -334.11369 -334.11369 1.4551198e-05 1.9569109e-05 8.2904714e-05 -5.882023e-05 -334.11369 0 1328800 -334.11369 -334.11369 5.9793821e-07 -1.3585048e-05 1.2454419e-05 2.9244432e-06 -334.11369 0 1328900 -334.11369 -334.11369 1.7913643e-06 1.541802e-06 2.390072e-06 1.442219e-06 -334.11369 0 1329000 -334.11369 -334.11369 -2.7356552e-08 1.078525e-08 -1.2936452e-08 -7.9918453e-08 -334.11369 0 1329040 -334.11369 -334.11369 -2.8012986e-09 1.1084847e-09 -2.0975537e-09 -7.4148269e-09 -334.11369 0 Loop time of 25.5966 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 = -334.111238352 -334.113688025 -334.113688025 Force two-norm initial, final = 0.813399 1.29838e-11 Force max component initial, final = 0.726685 8.86673e-12 Final line search alpha, max atom move = 1 8.86673e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.427 | 23.427 | 23.427 | 0.0 | 91.52 Neigh | 0.42932 | 0.42932 | 0.42932 | 0.0 | 1.68 Comm | 0.54949 | 0.54949 | 0.54949 | 0.0 | 2.15 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.022349 | 0.022349 | 0.022349 | 0.0 | 0.09 Other | | 1.168 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45980 ave 45980 max 45980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45980 Ave neighs/atom = 396.379 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329040 -334.21219 -334.21219 -133.63409 295.94881 -18.160748 -678.69035 -334.21219 0 1329100 -334.21522 -334.21522 -9.6473116 0.020359456 -24.765996 -4.1962984 -334.21522 0 1329200 -334.21536 -334.21536 -4.0864488 -5.4840829 -0.10067476 -6.6745888 -334.21536 0 1329300 -334.21536 -334.21536 0.16628734 1.1502112 -0.49916162 -0.15218759 -334.21536 0 1329400 -334.21536 -334.21536 1.0674909 0.16505149 1.1172537 1.9201675 -334.21536 0 1329500 -334.21536 -334.21536 0.17114422 0.12193096 0.1682924 0.22320929 -334.21536 0 1329600 -334.21536 -334.21536 -0.00012825937 -0.00054076719 -7.9153395e-05 0.00023514249 -334.21536 0 1329700 -334.21536 -334.21536 -1.1637383e-06 1.5563106e-06 -1.2864804e-06 -3.7610451e-06 -334.21536 0 1329716 -334.21536 -334.21536 3.3285042e-05 3.7595072e-05 3.5437226e-05 2.6822827e-05 -334.21536 0 Loop time of 19.8996 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 = -334.212191053 -334.215362061 -334.215362061 Force two-norm initial, final = 0.913859 7.38699e-08 Force max component initial, final = 0.811316 4.49201e-08 Final line search alpha, max atom move = 1 4.49201e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.451 | 17.451 | 17.451 | 0.0 | 87.70 Neigh | 0.93393 | 0.93393 | 0.93393 | 0.0 | 4.69 Comm | 0.3819 | 0.3819 | 0.3819 | 0.0 | 1.92 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.021879 | 0.021879 | 0.021879 | 0.0 | 0.11 Other | | 1.11 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46008 ave 46008 max 46008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46008 Ave neighs/atom = 396.621 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329716 -334.32201 -334.32201 -131.28325 314.36776 -3.012779 -705.20473 -334.32201 0 1329800 -334.32553 -334.32553 -20.70203 8.2388356 -52.710655 -17.63427 -334.32553 0 1329900 -334.32563 -334.32563 -1.6781679 -8.3154959 0.044390036 3.2366023 -334.32563 0 1330000 -334.32563 -334.32563 2.3874701 4.4721721 1.0321348 1.6581033 -334.32563 0 1330100 -334.32564 -334.32564 0.074250272 -0.21620635 0.85412576 -0.41516859 -334.32564 0 1330200 -334.32564 -334.32564 -0.0027804865 -0.0045015123 -0.016083714 0.012243767 -334.32564 0 1330300 -334.32564 -334.32564 -0.00028550728 -0.00012091755 -0.0017554231 0.0010198188 -334.32564 0 1330355 -334.32564 -334.32564 -0.0002310802 0.00027436125 -0.00027592231 -0.00069167953 -334.32564 0 Loop time of 19.0137 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.32201097 -334.325635274 -334.325635274 Force two-norm initial, final = 0.954224 9.55483e-07 Force max component initial, final = 0.842813 8.26798e-07 Final line search alpha, max atom move = 1 8.26798e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.732 | 16.732 | 16.732 | 0.0 | 88.00 Neigh | 1.0374 | 1.0374 | 1.0374 | 0.0 | 5.46 Comm | 0.36884 | 0.36884 | 0.36884 | 0.0 | 1.94 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.017721 | 0.017721 | 0.017721 | 0.0 | 0.09 Other | | 0.8577 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46053 ave 46053 max 46053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46053 Ave neighs/atom = 397.009 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330355 -334.43554 -334.43554 -134.78854 303.05925 12.456834 -719.88171 -334.43554 0 1330400 -334.43919 -334.43919 48.387277 90.587539 -17.390304 71.964596 -334.43919 0 1330500 -334.43943 -334.43943 3.4004592 -0.087194761 -4.0415545 14.330127 -334.43943 0 1330600 -334.43943 -334.43943 0.38985366 -0.19862697 -1.5083028 2.8764908 -334.43943 0 1330700 -334.43943 -334.43943 -0.008579589 -0.18033036 0.22576865 -0.07117706 -334.43943 0 1330800 -334.43943 -334.43943 0.19195761 0.30745594 0.06554793 0.20286895 -334.43943 0 1330900 -334.43943 -334.43943 0.00066761987 -0.0020521192 0.0016708614 0.0023841174 -334.43943 0 1331000 -334.43943 -334.43943 0.00021512356 0.00048211488 9.3987753e-05 6.9268034e-05 -334.43943 0 1331100 -334.43943 -334.43943 6.0568941e-07 -1.3955026e-05 -1.2873571e-05 2.8645665e-05 -334.43943 0 1331198 -334.43943 -334.43943 -1.0852794e-08 -2.3004149e-08 -6.8842185e-10 -8.8658125e-09 -334.43943 0 Loop time of 24.2896 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 = -334.435537308 -334.439433854 -334.439433854 Force two-norm initial, final = 0.965972 3.53976e-11 Force max component initial, final = 0.860159 2.7472e-11 Final line search alpha, max atom move = 1 2.7472e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.119 | 22.119 | 22.119 | 0.0 | 91.06 Neigh | 0.43343 | 0.43343 | 0.43343 | 0.0 | 1.78 Comm | 0.44417 | 0.44417 | 0.44417 | 0.0 | 1.83 Output | 0.020743 | 0.020743 | 0.020743 | 0.0 | 0.09 Modify | 0.0018604 | 0.0018604 | 0.0018604 | 0.0 | 0.01 Other | | 1.27 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46065 ave 46065 max 46065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46065 Ave neighs/atom = 397.112 Neighbor list builds = 79 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331198 -334.54655 -334.54655 -126.78046 269.71498 28.825766 -678.88212 -334.54655 0 1331200 -334.54686 -334.54686 -158.82599 -238.92162 -179.19575 -58.360593 -334.54686 0 1331300 -334.55014 -334.55014 12.865041 32.318508 22.433689 -16.157075 -334.55014 0 1331400 -334.55024 -334.55024 2.2048191 1.4132396 -0.79838421 5.9996019 -334.55024 0 1331500 -334.55024 -334.55024 -0.55222026 -1.1008548 -0.7411501 0.18534415 -334.55024 0 1331600 -334.55024 -334.55024 -0.080641717 -0.21830049 -0.78869548 0.76507082 -334.55024 0 1331700 -334.55024 -334.55024 0.017636119 0.11148531 0.13587309 -0.19445005 -334.55024 0 1331800 -334.55024 -334.55024 0.13652942 0.073733531 0.13177692 0.20407781 -334.55024 0 1331900 -334.55024 -334.55024 -0.01425109 -0.083654755 -0.017179958 0.058081442 -334.55024 0 1332000 -334.55024 -334.55024 0.0050454662 0.010604457 0.003194809 0.0013371331 -334.55024 0 1332019 -334.55024 -334.55024 0.00056527405 0.0014574923 0.000960212 -0.00072188221 -334.55024 0 Loop time of 24.4771 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 = -334.546545921 -334.550241325 -334.550241325 Force two-norm initial, final = 0.905907 5.6507e-06 Force max component initial, final = 0.810968 1.74019e-06 Final line search alpha, max atom move = 1 1.74019e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.242 | 21.242 | 21.242 | 0.0 | 86.78 Neigh | 1.3497 | 1.3497 | 1.3497 | 0.0 | 5.51 Comm | 0.52814 | 0.52814 | 0.52814 | 0.0 | 2.16 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.018109 | 0.018109 | 0.018109 | 0.0 | 0.07 Other | | 1.339 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46085 ave 46085 max 46085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46085 Ave neighs/atom = 397.284 Neighbor list builds = 156 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 : 1332019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332019 -334.64781 -334.64781 -119.08588 219.32632 46.067919 -622.65189 -334.64781 0 1332100 -334.65075 -334.65075 4.4276354 8.2075029 2.9779041 2.0974992 -334.65075 0 1332200 -334.65085 -334.65085 -0.29021961 -5.0811245 1.8876635 2.3228021 -334.65085 0 1332300 -334.65085 -334.65085 0.11025896 -0.21229528 0.92345299 -0.38038082 -334.65085 0 1332400 -334.65085 -334.65085 0.093452984 0.086217868 -0.24338374 0.43752483 -334.65085 0 1332500 -334.65085 -334.65085 0.00028260562 0.0019710467 0.0029548819 -0.0040781118 -334.65085 0 1332600 -334.65085 -334.65085 8.5931029e-05 5.7482988e-05 5.1801112e-05 0.00014850899 -334.65085 0 1332700 -334.65085 -334.65085 -2.403538e-07 3.0572916e-07 -2.1146417e-06 1.0878511e-06 -334.65085 0 1332800 -334.65085 -334.65085 3.7004656e-08 3.0026883e-08 2.2522362e-08 5.8464724e-08 -334.65085 0 1332837 -334.65085 -334.65085 -3.1763942e-09 -6.1947829e-09 -3.6816005e-09 3.4720087e-10 -334.65085 0 Loop time of 23.8941 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 = -334.647810704 -334.650848898 -334.650848898 Force two-norm initial, final = 0.820095 1.35065e-11 Force max component initial, final = 0.743625 7.39518e-12 Final line search alpha, max atom move = 1 7.39518e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.593 | 21.593 | 21.593 | 0.0 | 90.37 Neigh | 0.59355 | 0.59355 | 0.59355 | 0.0 | 2.48 Comm | 0.44711 | 0.44711 | 0.44711 | 0.0 | 1.87 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.0017836 | 0.0017836 | 0.0017836 | 0.0 | 0.01 Other | | 1.258 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46073 ave 46073 max 46073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46073 Ave neighs/atom = 397.181 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 : 1332837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332837 -334.73174 -334.73174 -97.603305 140.02184 75.727883 -508.55963 -334.73174 0 1332900 -334.73371 -334.73371 -43.68203 -24.72155 -36.185974 -70.138566 -334.73371 0 1333000 -334.73379 -334.73379 -0.0093211955 -2.7015268 0.14764182 2.5259214 -334.73379 0 1333100 -334.7338 -334.7338 -1.7418553 -3.5474805 -0.57017116 -1.1079141 -334.7338 0 1333200 -334.7338 -334.7338 -0.077980011 0.62717408 -0.3913252 -0.46978891 -334.7338 0 1333300 -334.7338 -334.7338 0.18752602 0.019105338 0.31723212 0.22624061 -334.7338 0 1333400 -334.7338 -334.7338 -0.047110065 -0.019081724 0.0029960633 -0.12524453 -334.7338 0 1333433 -334.7338 -334.7338 -0.030091315 -0.055781553 -0.022231399 -0.012260992 -334.7338 0 Loop time of 17.5323 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.731741351 -334.733796499 -334.733796499 Force two-norm initial, final = 0.66152 7.41519e-05 Force max component initial, final = 0.607251 6.65857e-05 Final line search alpha, max atom move = 1 6.65857e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.79 | 15.79 | 15.79 | 0.0 | 90.06 Neigh | 0.60824 | 0.60824 | 0.60824 | 0.0 | 3.47 Comm | 0.23495 | 0.23495 | 0.23495 | 0.0 | 1.34 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.02155 | 0.02155 | 0.02155 | 0.0 | 0.12 Other | | 0.8776 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 1333433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333433 -334.79162 -334.79162 -68.569264 55.561545 101.66015 -362.92948 -334.79162 0 1333500 -334.79265 -334.79265 3.9028779 3.0144978 4.6652179 4.0289182 -334.79265 0 1333600 -334.79267 -334.79267 2.0395398 0.74193535 2.811504 2.5651801 -334.79267 0 1333700 -334.79267 -334.79267 -0.40291901 -0.13678437 0.331449 -1.4034217 -334.79267 0 1333800 -334.79267 -334.79267 0.09584404 0.93698883 -0.51372166 -0.13573504 -334.79267 0 1333900 -334.79267 -334.79267 0.025128699 -0.054673895 0.078792091 0.051267899 -334.79267 0 1334000 -334.79267 -334.79267 2.0205482e-05 0.00043836743 -0.00020906113 -0.00016868986 -334.79267 0 1334009 -334.79267 -334.79267 -1.7243091e-05 -0.00028030693 0.00014425855 8.43191e-05 -334.79267 0 Loop time of 16.4728 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.791618186 -334.792672899 -334.792672899 Force two-norm initial, final = 0.472874 4.10378e-07 Force max component initial, final = 0.433296 3.34595e-07 Final line search alpha, max atom move = 1 3.34595e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.934 | 14.934 | 14.934 | 0.0 | 90.66 Neigh | 0.44768 | 0.44768 | 0.44768 | 0.0 | 2.72 Comm | 0.28572 | 0.28572 | 0.28572 | 0.0 | 1.73 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.01 Other | | 0.8039 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 1334009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334009 -334.8231 -334.8231 -24.433637 -34.46578 143.22721 -182.06234 -334.8231 0 1334100 -334.82339 -334.82339 1.2614251 7.0932371 2.4299426 -5.7389045 -334.82339 0 1334200 -334.82339 -334.82339 -2.3723288 -1.6843064 -3.9485003 -1.4841796 -334.82339 0 1334300 -334.82339 -334.82339 -0.38041925 -0.37265951 -1.1640959 0.39549765 -334.82339 0 1334400 -334.82339 -334.82339 0.069583695 0.15068005 0.056426081 0.0016449571 -334.82339 0 1334500 -334.82339 -334.82339 0.0076452881 -7.4124229e-05 0.016288721 0.0067212676 -334.82339 0 1334600 -334.82339 -334.82339 0.0016471235 0.0011826042 0.00031065215 0.0034481143 -334.82339 0 1334700 -334.82339 -334.82339 0.00017546086 0.00019420236 0.00022580933 0.00010637088 -334.82339 0 1334800 -334.82339 -334.82339 7.2852372e-09 -5.5736917e-09 1.6811662e-09 2.5748237e-08 -334.82339 0 1334805 -334.82339 -334.82339 -6.20754e-08 -1.2261551e-07 -1.7717246e-07 1.1356177e-07 -334.82339 0 Loop time of 22.5303 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.823095431 -334.823393688 -334.823393688 Force two-norm initial, final = 0.287854 2.9867e-10 Force max component initial, final = 0.21734 2.1147e-10 Final line search alpha, max atom move = 1 2.1147e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.943 | 20.943 | 20.943 | 0.0 | 92.95 Neigh | 0.2417 | 0.2417 | 0.2417 | 0.0 | 1.07 Comm | 0.39934 | 0.39934 | 0.39934 | 0.0 | 1.77 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.02212 | 0.02212 | 0.02212 | 0.0 | 0.10 Other | | 0.924 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46094 ave 46094 max 46094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46094 Ave neighs/atom = 397.362 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 : 1334805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334805 -334.8249 -334.8249 7.4340449 -155.51726 163.86058 13.958812 -334.8249 0 1334900 -334.82495 -334.82495 -2.0489822 -3.0242113 -2.7130738 -0.40966154 -334.82495 0 1335000 -334.82496 -334.82496 -1.1377271 -2.2922523 -0.42899236 -0.69193652 -334.82496 0 1335100 -334.82496 -334.82496 -0.45231758 -0.068222605 -0.69397034 -0.59475981 -334.82496 0 1335200 -334.82496 -334.82496 0.004111624 -0.037731541 -0.27137485 0.32144126 -334.82496 0 1335300 -334.82496 -334.82496 0.001494125 -0.05327747 -0.012062994 0.069822838 -334.82496 0 Loop time of 13.8887 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 = -334.824904569 -334.824956993 -334.824956993 Force two-norm initial, final = 0.270783 0.000114847 Force max component initial, final = 0.195604 8.33491e-05 Final line search alpha, max atom move = 1 8.33491e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.942 | 12.942 | 12.942 | 0.0 | 93.18 Neigh | 0.071457 | 0.071457 | 0.071457 | 0.0 | 0.51 Comm | 0.23921 | 0.23921 | 0.23921 | 0.0 | 1.72 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.01 Other | | 0.6351 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 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 : 1335300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335300 -334.79921 -334.79921 27.213659 -249.29647 170.28929 160.64816 -334.79921 0 1335400 -334.79949 -334.79949 1.0346702 0.82186487 1.8636549 0.41849074 -334.79949 0 1335500 -334.79949 -334.79949 -0.97654402 -1.2089523 -0.81389119 -0.90678857 -334.79949 0 1335600 -334.79949 -334.79949 -0.12000274 -0.17116166 -0.080789687 -0.10805686 -334.79949 0 1335700 -334.79949 -334.79949 -0.0041047163 9.5293016e-06 0.0019910847 -0.014314763 -334.79949 0 1335800 -334.79949 -334.79949 0.0011853294 0.001281409 0.0015259233 0.00074865584 -334.79949 0 1335859 -334.79949 -334.79949 -0.00012887325 -0.00011733775 -0.00013426324 -0.00013501876 -334.79949 0 Loop time of 15.9035 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 = -334.799214578 -334.799492863 -334.799492863 Force two-norm initial, final = 0.412692 2.84467e-07 Force max component initial, final = 0.297594 1.61166e-07 Final line search alpha, max atom move = 1 1.61166e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.583 | 14.583 | 14.583 | 0.0 | 91.70 Neigh | 0.33731 | 0.33731 | 0.33731 | 0.0 | 2.12 Comm | 0.25433 | 0.25433 | 0.25433 | 0.0 | 1.60 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.01 Other | | 0.7271 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 1335859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335859 -334.7512 -334.7512 69.023512 -305.04908 186.29199 325.82762 -334.7512 0 1335900 -334.75199 -334.75199 -12.225 9.8060211 10.536822 -57.017842 -334.75199 0 1336000 -334.75203 -334.75203 -1.3581133 -2.0955575 -0.20670013 -1.7720822 -334.75203 0 1336100 -334.75203 -334.75203 -0.13059672 -0.19319043 -0.13888792 -0.059711819 -334.75203 0 1336200 -334.75203 -334.75203 0.023192801 0.14132196 -0.037248088 -0.034495473 -334.75203 0 1336300 -334.75203 -334.75203 -0.00080758246 -0.00015411405 -0.0020159174 -0.00025271592 -334.75203 0 1336400 -334.75203 -334.75203 -9.6737484e-06 -7.0359989e-06 -5.7193341e-06 -1.6265912e-05 -334.75203 0 1336500 -334.75203 -334.75203 -1.5251338e-06 -1.054305e-06 -1.2268163e-06 -2.29428e-06 -334.75203 0 1336565 -334.75203 -334.75203 -2.4144585e-08 -1.8376284e-08 -1.2954801e-08 -4.1102669e-08 -334.75203 0 Loop time of 20.1472 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 = -334.751199249 -334.752027237 -334.752027237 Force two-norm initial, final = 0.587718 5.89185e-11 Force max component initial, final = 0.388966 4.90622e-11 Final line search alpha, max atom move = 1 4.90622e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.45 | 18.45 | 18.45 | 0.0 | 91.58 Neigh | 0.39929 | 0.39929 | 0.39929 | 0.0 | 1.98 Comm | 0.24507 | 0.24507 | 0.24507 | 0.0 | 1.22 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0015368 | 0.0015368 | 0.0015368 | 0.0 | 0.01 Other | | 1.051 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 1336565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336565 -334.68797 -334.68797 82.137676 -347.76765 186.92516 407.25552 -334.68797 0 1336600 -334.6892 -334.6892 -0.70878456 -24.369263 -0.26608086 22.50899 -334.6892 0 1336700 -334.68929 -334.68929 2.1473157 4.6725981 2.9865282 -1.2171792 -334.68929 0 1336800 -334.6893 -334.6893 0.73862832 0.589796 0.85614523 0.76994372 -334.6893 0 1336900 -334.6893 -334.6893 0.29727905 0.32242886 0.82864969 -0.25924138 -334.6893 0 1337000 -334.6893 -334.6893 -0.069085345 0.028119502 -0.22260198 -0.01277356 -334.6893 0 1337100 -334.6893 -334.6893 0.004868038 0.041908415 -0.032139251 0.0048349507 -334.6893 0 1337200 -334.6893 -334.6893 0.00019201863 0.0007512956 -0.00035493088 0.00017969116 -334.6893 0 1337300 -334.6893 -334.6893 -2.3523586e-07 -8.3126558e-08 1.2253444e-07 -7.4511547e-07 -334.6893 0 1337389 -334.6893 -334.6893 4.861088e-08 8.3409624e-08 1.4101375e-08 4.8321642e-08 -334.6893 0 Loop time of 23.6294 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 = -334.687970908 -334.689297209 -334.689297209 Force two-norm initial, final = 0.692312 1.19303e-10 Force max component initial, final = 0.48622 9.96274e-11 Final line search alpha, max atom move = 1 9.96274e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.28 | 21.28 | 21.28 | 0.0 | 90.06 Neigh | 0.71757 | 0.71757 | 0.71757 | 0.0 | 3.04 Comm | 0.43857 | 0.43857 | 0.43857 | 0.0 | 1.86 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0017936 | 0.0017936 | 0.0017936 | 0.0 | 0.01 Other | | 1.191 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46038 ave 46038 max 46038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46038 Ave neighs/atom = 396.879 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 : 1337389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337389 -334.74529 -334.74529 -71.979532 7.9236648 130.55114 -354.4134 -334.74529 0 1337400 -334.74597 -334.74597 26.117545 55.247302 17.616676 5.4886579 -334.74597 0 1337500 -334.74625 -334.74625 2.4542715 12.322477 1.968543 -6.9282052 -334.74625 0 1337600 -334.74626 -334.74626 0.23055042 -0.4684552 -1.5884851 2.7485916 -334.74626 0 1337700 -334.74626 -334.74626 -0.44647388 -0.66748003 1.7260039 -2.3979455 -334.74626 0 1337800 -334.74627 -334.74627 -0.14686567 -0.66739879 0.86527375 -0.63847197 -334.74627 0 1337900 -334.74627 -334.74627 -0.00088412896 0.017495779 0.012703903 -0.032852068 -334.74627 0 Loop time of 15.1487 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.745290966 -334.746265491 -334.746265491 Force two-norm initial, final = 0.467919 4.71229e-05 Force max component initial, final = 0.423182 3.92311e-05 Final line search alpha, max atom move = 1 3.92311e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.376 | 13.376 | 13.376 | 0.0 | 88.29 Neigh | 0.69936 | 0.69936 | 0.69936 | 0.0 | 4.62 Comm | 0.28092 | 0.28092 | 0.28092 | 0.0 | 1.85 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.01 Other | | 0.7916 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46038 ave 46038 max 46038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46038 Ave neighs/atom = 396.879 Neighbor list builds = 82 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 : 1337900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337900 -334.68124 -334.68124 75.290096 -380.67592 199.08288 407.46332 -334.68124 0 1338000 -334.68258 -334.68258 0.27983745 1.3412531 -0.18393632 -0.31780447 -334.68258 0 1338100 -334.68258 -334.68258 -0.48636736 -0.5967335 0.00878187 -0.87115044 -334.68258 0 1338200 -334.68258 -334.68258 0.09552579 0.18806484 0.070666799 0.027845733 -334.68258 0 1338300 -334.68258 -334.68258 0.035267225 0.035266799 0.042393573 0.028141303 -334.68258 0 1338400 -334.68258 -334.68258 0.05841855 0.053658611 0.086980493 0.034616547 -334.68258 0 1338500 -334.68258 -334.68258 0.0061519936 0.0031796394 0.006688921 0.0085874204 -334.68258 0 1338600 -334.68258 -334.68258 0.005935641 -0.0045131264 0.010078425 0.012241625 -334.68258 0 1338700 -334.68258 -334.68258 -3.3886993e-07 -2.0403947e-06 -1.9032315e-06 2.9270165e-06 -334.68258 0 1338800 -334.68258 -334.68258 1.5470614e-08 5.3793142e-08 7.5326222e-08 -8.2707522e-08 -334.68258 0 1338828 -334.68258 -334.68258 3.0190261e-09 7.4504943e-08 -3.8315667e-08 -2.7132198e-08 -334.68258 0 Loop time of 26.5411 on 1 procs for 928 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.681240083 -334.682581032 -334.682581032 Force two-norm initial, final = 0.721565 1.07159e-10 Force max component initial, final = 0.486474 8.89929e-11 Final line search alpha, max atom move = 1 8.89929e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.355 | 24.355 | 24.355 | 0.0 | 91.76 Neigh | 0.68551 | 0.68551 | 0.68551 | 0.0 | 2.58 Comm | 0.51553 | 0.51553 | 0.51553 | 0.0 | 1.94 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0020173 | 0.0020173 | 0.0020173 | 0.0 | 0.01 Other | | 0.9829 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45994 ave 45994 max 45994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45994 Ave neighs/atom = 396.5 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 : 1338828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338828 -334.61464 -334.61464 88.165186 -351.61178 184.12037 431.98697 -334.61464 0 1338900 -334.61605 -334.61605 -1.5183426 5.1656326 -1.2301149 -8.4905455 -334.61605 0 1339000 -334.61607 -334.61607 -1.2710005 2.5941349 -6.0504926 -0.35664372 -334.61607 0 1339100 -334.61608 -334.61608 0.40493103 1.7388159 1.065263 -1.5892858 -334.61608 0 1339200 -334.61608 -334.61608 -0.87897692 -0.87484423 1.1007323 -2.8628188 -334.61608 0 1339300 -334.61608 -334.61608 0.011702593 0.082208913 -0.1558727 0.10877157 -334.61608 0 1339400 -334.61608 -334.61608 0.0051851046 0.0072332131 0.0024836383 0.0058384623 -334.61608 0 1339500 -334.61608 -334.61608 0.0010971858 0.0020207697 0.00073817071 0.00053261717 -334.61608 0 1339554 -334.61608 -334.61608 -2.250101e-05 -0.00023675369 -0.00024327146 0.00041252212 -334.61608 0 Loop time of 21.0904 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 = -334.614642793 -334.616079472 -334.616079472 Force two-norm initial, final = 0.716702 7.21884e-07 Force max component initial, final = 0.515809 4.92503e-07 Final line search alpha, max atom move = 1 4.92503e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.872 | 18.872 | 18.872 | 0.0 | 89.48 Neigh | 0.56391 | 0.56391 | 0.56391 | 0.0 | 2.67 Comm | 0.32178 | 0.32178 | 0.32178 | 0.0 | 1.53 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0016239 | 0.0016239 | 0.0016239 | 0.0 | 0.01 Other | | 1.331 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45807 ave 45807 max 45807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45807 Ave neighs/atom = 394.888 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 : 1339554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339554 -334.55159 -334.55159 84.465885 -323.21797 161.66258 414.95304 -334.55159 0 1339600 -334.55282 -334.55282 -21.004972 -39.383739 4.3256732 -27.95685 -334.55282 0 1339700 -334.55288 -334.55288 -0.58381976 -3.6973951 -2.9845655 4.9305013 -334.55288 0 1339800 -334.55288 -334.55288 0.37195494 0.22869931 -0.25262509 1.1397906 -334.55288 0 1339900 -334.55288 -334.55288 0.0060451044 -0.078080752 -0.074916223 0.17113229 -334.55288 0 1340000 -334.55288 -334.55288 8.5576719e-05 0.00018024901 -0.00010771017 0.00018419132 -334.55288 0 1340100 -334.55288 -334.55288 0.00041250385 0.00041243038 0.00065597818 0.00016910299 -334.55288 0 1340200 -334.55288 -334.55288 1.6487258e-07 1.4077056e-06 -2.3744794e-07 -6.7563993e-07 -334.55288 0 1340300 -334.55288 -334.55288 1.7174756e-08 3.1018497e-08 1.547766e-08 5.0281126e-09 -334.55288 0 1340319 -334.55288 -334.55288 -2.015671e-08 -2.3344761e-08 -2.0421981e-08 -1.6703387e-08 -334.55288 0 Loop time of 21.8351 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 = -334.551590717 -334.552876416 -334.552876416 Force two-norm initial, final = 0.672741 5.28027e-11 Force max component initial, final = 0.495533 2.78893e-11 Final line search alpha, max atom move = 1 2.78893e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.926 | 19.926 | 19.926 | 0.0 | 91.26 Neigh | 0.47638 | 0.47638 | 0.47638 | 0.0 | 2.18 Comm | 0.4274 | 0.4274 | 0.4274 | 0.0 | 1.96 Output | 0.020775 | 0.020775 | 0.020775 | 0.0 | 0.10 Modify | 0.001667 | 0.001667 | 0.001667 | 0.0 | 0.01 Other | | 0.9828 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45783 ave 45783 max 45783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45783 Ave neighs/atom = 394.681 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 : 1340319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340319 -334.49689 -334.49689 67.514387 -282.7875 125.17198 360.15868 -334.49689 0 1340400 -334.49784 -334.49784 1.1484387 -1.4036383 -0.13467146 4.9836257 -334.49784 0 1340500 -334.49784 -334.49784 -1.3296756 -1.9823504 -0.6334695 -1.3732069 -334.49784 0 1340600 -334.49784 -334.49784 0.32185624 0.79404576 0.90263156 -0.7311086 -334.49784 0 1340700 -334.49784 -334.49784 0.026868707 0.15464868 -0.083954534 0.0099119771 -334.49784 0 1340800 -334.49784 -334.49784 0.0036477063 -0.0039707817 0.0094776194 0.0054362814 -334.49784 0 1340812 -334.49784 -334.49784 0.011024175 0.0094282245 0.018171472 0.0054728298 -334.49784 0 Loop time of 14.1334 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 = -334.496887392 -334.497843412 -334.497843412 Force two-norm initial, final = 0.580541 3.45168e-05 Force max component initial, final = 0.430152 2.17025e-05 Final line search alpha, max atom move = 1 2.17025e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.87 | 12.87 | 12.87 | 0.0 | 91.06 Neigh | 0.49491 | 0.49491 | 0.49491 | 0.0 | 3.50 Comm | 0.19341 | 0.19341 | 0.19341 | 0.0 | 1.37 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.01 Other | | 0.5742 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45810 ave 45810 max 45810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45810 Ave neighs/atom = 394.914 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 : 1340812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340812 -334.45401 -334.45401 54.537581 -220.27219 102.16705 281.71788 -334.45401 0 1340900 -334.4546 -334.4546 4.7108726 -0.5174133 4.4306753 10.219356 -334.4546 0 1341000 -334.4546 -334.4546 0.045593455 0.16865812 -0.79108276 0.759205 -334.4546 0 1341100 -334.4546 -334.4546 0.13269967 -0.10549832 0.060454026 0.44314329 -334.4546 0 1341200 -334.4546 -334.4546 -0.014564363 -0.30568045 0.050684397 0.21130296 -334.4546 0 1341270 -334.4546 -334.4546 -0.0002868673 -0.00070950586 0.0079868228 -0.0081379189 -334.4546 0 Loop time of 13.0958 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 = -334.454014714 -334.454598148 -334.454598148 Force two-norm initial, final = 0.454848 1.44915e-05 Force max component initial, final = 0.336502 9.71969e-06 Final line search alpha, max atom move = 1 9.71969e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.178 | 12.178 | 12.178 | 0.0 | 92.99 Neigh | 0.22975 | 0.22975 | 0.22975 | 0.0 | 1.75 Comm | 0.15282 | 0.15282 | 0.15282 | 0.0 | 1.17 Output | 0.02063 | 0.02063 | 0.02063 | 0.0 | 0.16 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.01 Other | | 0.5137 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45770 ave 45770 max 45770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45770 Ave neighs/atom = 394.569 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 : 1341270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341270 -334.42562 -334.42562 29.112984 -161.33168 58.557772 190.11286 -334.42562 0 1341300 -334.42586 -334.42586 6.4096595 26.819214 1.3035109 -8.8937465 -334.42586 0 1341400 -334.42588 -334.42588 0.40997456 0.029909333 0.84714372 0.35287063 -334.42588 0 1341500 -334.42588 -334.42588 0.0041876666 0.0073862785 0.005245369 -6.864762e-05 -334.42588 0 1341592 -334.42588 -334.42588 0.00019082386 0.00078890869 0.0001949914 -0.0004114285 -334.42588 0 Loop time of 9.29039 on 1 procs for 322 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.425620996 -334.425876597 -334.425876597 Force two-norm initial, final = 0.31261 2.03674e-06 Force max component initial, final = 0.227102 9.42563e-07 Final line search alpha, max atom move = 1 9.42563e-07 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.498 | 8.498 | 8.498 | 0.0 | 91.47 Neigh | 0.20347 | 0.20347 | 0.20347 | 0.0 | 2.19 Comm | 0.18249 | 0.18249 | 0.18249 | 0.0 | 1.96 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.01 Other | | 0.4056 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45774 ave 45774 max 45774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45774 Ave neighs/atom = 394.603 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 : 1341592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341592 -334.41346 -334.41346 4.3802653 -69.670795 22.611042 60.200548 -334.41346 0 1341600 -334.4135 -334.4135 -17.319243 -28.779069 -8.2545037 -14.924156 -334.4135 0 1341700 -334.41351 -334.41351 0.15685391 0.54987539 0.0014104467 -0.080724102 -334.41351 0 1341800 -334.41351 -334.41351 0.37015423 1.0708725 -0.56581113 0.60540132 -334.41351 0 1341900 -334.41351 -334.41351 -0.083619517 0.01440511 -0.19264004 -0.072623618 -334.41351 0 1342000 -334.41351 -334.41351 0.26724706 0.31011545 0.30707827 0.18454745 -334.41351 0 1342100 -334.41351 -334.41351 -0.015520695 0.019769852 -0.00037267711 -0.06595926 -334.41351 0 1342200 -334.41351 -334.41351 -0.056966943 -0.023561479 -0.075985794 -0.071353556 -334.41351 0 1342289 -334.41351 -334.41351 -0.014839539 -0.02256065 -0.030391802 0.0084338345 -334.41351 0 Loop time of 19.6941 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 = -334.413461767 -334.413508928 -334.413508928 Force two-norm initial, final = 0.116849 4.71578e-05 Force max component initial, final = 0.0832301 3.6306e-05 Final line search alpha, max atom move = 1 3.6306e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.331 | 18.331 | 18.331 | 0.0 | 93.08 Neigh | 0.092271 | 0.092271 | 0.092271 | 0.0 | 0.47 Comm | 0.26784 | 0.26784 | 0.26784 | 0.0 | 1.36 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0015192 | 0.0015192 | 0.0015192 | 0.0 | 0.01 Other | | 1.001 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45814 ave 45814 max 45814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45814 Ave neighs/atom = 394.948 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 : 1342289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342289 -334.41805 -334.41805 -12.228791 9.9202227 -15.316545 -31.290051 -334.41805 0 1342300 -334.41806 -334.41806 2.8705186 0.47008645 4.9532169 3.1882524 -334.41806 0 1342400 -334.41806 -334.41806 -0.34690281 -2.1341122 0.72330064 0.37010313 -334.41806 0 1342500 -334.41807 -334.41807 -0.55155787 -0.47184642 0.34756013 -1.5303873 -334.41807 0 1342600 -334.41807 -334.41807 0.54075683 1.0740893 0.3674467 0.18073449 -334.41807 0 1342700 -334.41807 -334.41807 0.025727831 0.027999044 0.030544111 0.018640339 -334.41807 0 1342800 -334.41807 -334.41807 0.00021116744 0.00039732147 0.00050784848 -0.00027166762 -334.41807 0 1342900 -334.41807 -334.41807 4.5551553e-06 5.8605456e-06 8.5977159e-06 -7.9279561e-07 -334.41807 0 1343000 -334.41807 -334.41807 -2.7175701e-06 -2.6984531e-06 -2.7348861e-06 -2.7193712e-06 -334.41807 0 1343100 -334.41807 -334.41807 2.9156613e-08 2.4902367e-08 4.0533945e-08 2.2033527e-08 -334.41807 0 1343200 -334.41807 -334.41807 -1.1188296e-09 -2.2024408e-09 1.3729395e-08 -1.4883443e-08 -334.41807 0 1343300 -334.41807 -334.41807 1.0266575e-08 1.5216758e-08 -9.5651071e-09 2.5148073e-08 -334.41807 0 1343363 -334.41807 -334.41807 6.2974612e-11 -1.0075207e-10 6.9658442e-10 -4.0690851e-10 -334.41807 0 Loop time of 30.2432 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 = -334.418050435 -334.41806572 -334.41806572 Force two-norm initial, final = 0.0459386 1.81395e-12 Force max component initial, final = 0.0373801 8.32155e-13 Final line search alpha, max atom move = 1 8.32155e-13 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.12 | 28.12 | 28.12 | 0.0 | 92.98 Neigh | 0.025252 | 0.025252 | 0.025252 | 0.0 | 0.08 Comm | 0.44385 | 0.44385 | 0.44385 | 0.0 | 1.47 Output | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.00 Modify | 0.002274 | 0.002274 | 0.002274 | 0.0 | 0.01 Other | | 1.651 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45834 ave 45834 max 45834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45834 Ave neighs/atom = 395.121 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 : 1343363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343363 -334.43917 -334.43917 -26.610028 106.68857 -45.348953 -141.1697 -334.43917 0 1343400 -334.4393 -334.4393 7.2414102 4.8894251 3.963981 12.870825 -334.4393 0 1343500 -334.43931 -334.43931 -4.4923845 -2.3435897 -5.1577964 -5.9757673 -334.43931 0 1343600 -334.43931 -334.43931 -0.93331564 -0.45090993 -0.82615361 -1.5228834 -334.43931 0 1343700 -334.43931 -334.43931 -0.28782862 -0.46101431 -0.15261293 -0.24985862 -334.43931 0 1343800 -334.43931 -334.43931 0.053167013 0.097914298 0.0039548663 0.057631875 -334.43931 0 1343900 -334.43931 -334.43931 0.0010702143 0.037613547 0.024491998 -0.058894901 -334.43931 0 1344000 -334.43931 -334.43931 -0.010279899 -0.0119622 -0.014041981 -0.0048355149 -334.43931 0 1344033 -334.43931 -334.43931 0.0051042665 0.0032336305 0.0056297021 0.0064494669 -334.43931 0 Loop time of 19.2091 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.439165405 -334.439312783 -334.439312783 Force two-norm initial, final = 0.223555 1.09487e-05 Force max component initial, final = 0.168643 7.70491e-06 Final line search alpha, max atom move = 1 7.70491e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.886 | 17.886 | 17.886 | 0.0 | 93.11 Neigh | 0.2379 | 0.2379 | 0.2379 | 0.0 | 1.24 Comm | 0.32139 | 0.32139 | 0.32139 | 0.0 | 1.67 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.01 Other | | 0.7624 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45846 ave 45846 max 45846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45846 Ave neighs/atom = 395.224 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 : 1344033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344033 -334.47551 -334.47551 -54.254824 168.31337 -86.934195 -244.14364 -334.47551 0 1344100 -334.47591 -334.47591 14.593941 28.58432 7.9510692 7.2464346 -334.47591 0 1344200 -334.47594 -334.47594 -0.62101431 -3.5640152 5.0149194 -3.3139471 -334.47594 0 1344300 -334.47594 -334.47594 0.33846411 1.5004585 -0.024407051 -0.46065907 -334.47594 0 1344400 -334.47594 -334.47594 -0.28403906 -0.063386437 -0.56893604 -0.21979471 -334.47594 0 1344500 -334.47594 -334.47594 -0.0042314433 0.01102669 -0.018088067 -0.0056329528 -334.47594 0 1344600 -334.47594 -334.47594 -0.00060467555 -0.0013980161 0.0039190763 -0.0043350868 -334.47594 0 1344700 -334.47594 -334.47594 -2.1765272e-05 -0.00012893946 4.0157669e-05 2.3485977e-05 -334.47594 0 1344800 -334.47594 -334.47594 -8.439389e-07 -1.4006571e-06 -1.2199168e-06 8.8757143e-08 -334.47594 0 1344823 -334.47594 -334.47594 4.0603842e-08 4.5300342e-08 3.2333167e-08 4.4178017e-08 -334.47594 0 Loop time of 22.9391 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 = -334.475510821 -334.475939938 -334.475939938 Force two-norm initial, final = 0.378212 1.12e-10 Force max component initial, final = 0.291643 5.41018e-11 Final line search alpha, max atom move = 1 5.41018e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.701 | 20.701 | 20.701 | 0.0 | 90.24 Neigh | 0.5575 | 0.5575 | 0.5575 | 0.0 | 2.43 Comm | 0.43773 | 0.43773 | 0.43773 | 0.0 | 1.91 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.02203 | 0.02203 | 0.02203 | 0.0 | 0.10 Other | | 1.221 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45882 ave 45882 max 45882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45882 Ave neighs/atom = 395.534 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 : 1344823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344823 -334.52497 -334.52497 -59.907694 249.02091 -111.24149 -317.5025 -334.52497 0 1344900 -334.52573 -334.52573 -1.6778017 -5.9931017 9.6565766 -8.6968798 -334.52573 0 1345000 -334.52574 -334.52574 0.16790283 -0.14766428 -0.37476711 1.0261399 -334.52574 0 1345100 -334.52574 -334.52574 -0.1171113 -0.29223243 0.48853711 -0.54763857 -334.52574 0 1345200 -334.52574 -334.52574 -0.0027396911 -0.327694 0.072979703 0.24649523 -334.52574 0 1345300 -334.52574 -334.52574 -4.2755647e-05 0.014396047 0.0057106475 -0.020234962 -334.52574 0 1345400 -334.52574 -334.52574 3.0340999e-05 0.00067434183 -0.00052095044 -6.2368398e-05 -334.52574 0 1345500 -334.52574 -334.52574 -1.887165e-05 5.1740835e-06 -0.00012856654 6.6777506e-05 -334.52574 0 1345600 -334.52574 -334.52574 3.1263737e-08 1.7288437e-09 5.5166819e-08 3.6895548e-08 -334.52574 0 1345643 -334.52574 -334.52574 7.2658783e-09 4.713505e-09 3.3494506e-08 -1.6410376e-08 -334.52574 0 Loop time of 23.5195 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 = -334.524970144 -334.525740413 -334.525740413 Force two-norm initial, final = 0.511986 4.97606e-11 Force max component initial, final = 0.379242 4.00083e-11 Final line search alpha, max atom move = 1 4.00083e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.514 | 21.514 | 21.514 | 0.0 | 91.47 Neigh | 0.40264 | 0.40264 | 0.40264 | 0.0 | 1.71 Comm | 0.48256 | 0.48256 | 0.48256 | 0.0 | 2.05 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0017667 | 0.0017667 | 0.0017667 | 0.0 | 0.01 Other | | 1.118 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45882 ave 45882 max 45882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45882 Ave neighs/atom = 395.534 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 : 1345643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345643 -334.58441 -334.58441 -63.105063 315.26204 -136.9824 -367.59484 -334.58441 0 1345700 -334.58545 -334.58545 -1.3079713 1.0121812 -2.5995439 -2.3365511 -334.58545 0 1345800 -334.58549 -334.58549 1.0906871 0.72886852 0.53244484 2.0107479 -334.58549 0 1345900 -334.5855 -334.5855 0.0087456764 0.032103135 0.11506613 -0.12093224 -334.5855 0 1346000 -334.5855 -334.5855 0.018382392 0.056015467 -0.021993145 0.021124854 -334.5855 0 1346100 -334.5855 -334.5855 -6.2911632e-05 -0.0037023769 0.0028080742 0.00070556777 -334.5855 0 1346200 -334.5855 -334.5855 5.1795595e-06 -9.1138557e-06 3.9635486e-07 2.4256179e-05 -334.5855 0 1346300 -334.5855 -334.5855 5.7643288e-07 5.8195974e-07 4.5629986e-07 6.9103903e-07 -334.5855 0 1346400 -334.5855 -334.5855 -9.1089808e-09 -2.4781088e-08 -2.675307e-08 2.4207215e-08 -334.5855 0 1346479 -334.5855 -334.5855 -2.5676308e-08 -5.4432956e-10 -4.2469544e-08 -3.4015051e-08 -334.5855 0 Loop time of 24.1315 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 = -334.584405083 -334.585496809 -334.585496809 Force two-norm initial, final = 0.615239 6.53857e-11 Force max component initial, final = 0.439034 5.07253e-11 Final line search alpha, max atom move = 1 5.07253e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.208 | 22.208 | 22.208 | 0.0 | 92.03 Neigh | 0.62464 | 0.62464 | 0.62464 | 0.0 | 2.59 Comm | 0.27165 | 0.27165 | 0.27165 | 0.0 | 1.13 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.022243 | 0.022243 | 0.022243 | 0.0 | 0.09 Other | | 1.005 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45893 ave 45893 max 45893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45893 Ave neighs/atom = 395.629 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 : 1346479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346479 -334.64967 -334.64967 -81.8899 336.22889 -170.63864 -411.25996 -334.64967 0 1346500 -334.65079 -334.65079 -23.247004 -21.039234 -7.450026 -41.25175 -334.65079 0 1346600 -334.65102 -334.65102 0.46468848 -4.2166426 5.7240294 -0.1133214 -334.65102 0 1346700 -334.65103 -334.65103 0.28750967 2.0534879 -0.25925187 -0.93170702 -334.65103 0 1346800 -334.65103 -334.65103 0.065731051 -1.0201132 0.55411826 0.66318809 -334.65103 0 1346900 -334.65103 -334.65103 -0.014107442 0.046758718 -0.012786028 -0.076295017 -334.65103 0 1347000 -334.65103 -334.65103 -0.019629791 -0.01640021 -0.024293619 -0.018195544 -334.65103 0 1347100 -334.65103 -334.65103 0.0032522008 0.0074913695 0.038104977 -0.035839745 -334.65103 0 1347119 -334.65103 -334.65103 -0.015056125 -0.025773781 -0.012115002 -0.0072795913 -334.65103 0 Loop time of 18.6878 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 = -334.649673335 -334.651028375 -334.651028375 Force two-norm initial, final = 0.681668 3.54924e-05 Force max component initial, final = 0.491135 3.07661e-05 Final line search alpha, max atom move = 1 3.07661e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.538 | 16.538 | 16.538 | 0.0 | 88.50 Neigh | 0.66983 | 0.66983 | 0.66983 | 0.0 | 3.58 Comm | 0.38902 | 0.38902 | 0.38902 | 0.0 | 2.08 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.01 Other | | 1.089 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45950 ave 45950 max 45950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45950 Ave neighs/atom = 396.121 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 : 1347119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347119 -334.71538 -334.71538 -80.177184 358.05518 -194.82957 -403.75717 -334.71538 0 1347200 -334.71674 -334.71674 -11.768074 -7.9973381 -16.939058 -10.367827 -334.71674 0 1347300 -334.71675 -334.71675 0.057537482 -1.0717013 0.86691812 0.37739558 -334.71675 0 1347400 -334.71675 -334.71675 0.28158181 0.8384831 0.6886918 -0.68242949 -334.71675 0 1347500 -334.71675 -334.71675 0.60015581 1.122532 0.18521768 0.49271771 -334.71675 0 1347600 -334.71675 -334.71675 0.023882334 0.027033284 0.026695739 0.017917979 -334.71675 0 1347700 -334.71675 -334.71675 0.0034993766 0.0044425486 -0.0025748429 0.0086304241 -334.71675 0 1347800 -334.71675 -334.71675 -0.00016346777 -0.00053488867 -0.00031153118 0.00035601654 -334.71675 0 1347900 -334.71675 -334.71675 -3.013836e-08 -9.8606257e-09 -3.561423e-08 -4.4940225e-08 -334.71675 0 1348000 -334.71675 -334.71675 5.6533304e-09 5.1969723e-09 5.3166707e-09 6.4463483e-09 -334.71675 0 1348005 -334.71675 -334.71675 -2.4382188e-09 -3.1575577e-09 -4.5975963e-09 4.4049768e-10 -334.71675 0 Loop time of 25.4869 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 = -334.715384263 -334.716754736 -334.716754736 Force two-norm initial, final = 0.700009 8.02802e-12 Force max component initial, final = 0.482112 5.49029e-12 Final line search alpha, max atom move = 1 5.49029e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.326 | 23.326 | 23.326 | 0.0 | 91.52 Neigh | 0.56183 | 0.56183 | 0.56183 | 0.0 | 2.20 Comm | 0.45066 | 0.45066 | 0.45066 | 0.0 | 1.77 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0019214 | 0.0019214 | 0.0019214 | 0.0 | 0.01 Other | | 1.146 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46182 ave 46182 max 46182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46182 Ave neighs/atom = 398.121 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348005 -334.77475 -334.77475 -70.052888 362.96321 -204.4201 -368.70177 -334.77475 0 1348100 -334.77589 -334.77589 -6.8092857 -17.076604 -1.0787873 -2.2724657 -334.77589 0 1348200 -334.7759 -334.7759 -1.2025616 0.075440621 -4.4592885 0.77616311 -334.7759 0 1348300 -334.7759 -334.7759 -0.43583715 -1.9754337 -1.0971981 1.7651203 -334.7759 0 1348400 -334.7759 -334.7759 -0.29264765 -0.47589404 -0.053655611 -0.3483933 -334.7759 0 1348500 -334.7759 -334.7759 0.029479624 0.021798391 0.056433256 0.010207225 -334.7759 0 1348600 -334.7759 -334.7759 0.012297013 0.0023223962 0.017891133 0.016677509 -334.7759 0 1348632 -334.7759 -334.7759 0.00043164516 0.00031380823 0.0012712489 -0.00029012161 -334.7759 0 Loop time of 18.3658 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.774745933 -334.775903137 -334.775903137 Force two-norm initial, final = 0.676669 2.82365e-06 Force max component initial, final = 0.440199 1.51794e-06 Final line search alpha, max atom move = 1 1.51794e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.576 | 16.576 | 16.576 | 0.0 | 90.25 Neigh | 0.65339 | 0.65339 | 0.65339 | 0.0 | 3.56 Comm | 0.39189 | 0.39189 | 0.39189 | 0.0 | 2.13 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0013316 | 0.0013316 | 0.0013316 | 0.0 | 0.01 Other | | 0.7431 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46199 ave 46199 max 46199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46199 Ave neighs/atom = 398.267 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348632 -334.82037 -334.82037 -54.394671 331.19729 -213.81666 -280.56464 -334.82037 0 1348700 -334.82109 -334.82109 -26.816327 3.0711978 -47.7898 -35.730378 -334.82109 0 1348800 -334.8211 -334.8211 -0.47351872 0.16612279 2.0776692 -3.6643481 -334.8211 0 1348900 -334.8211 -334.8211 -0.045156233 0.92766181 -0.28856076 -0.77456975 -334.8211 0 1349000 -334.8211 -334.8211 -0.41181904 -1.5926604 -0.52986457 0.88706787 -334.8211 0 1349100 -334.8211 -334.8211 0.00087749592 0.0020280794 0.0017370946 -0.0011326862 -334.8211 0 1349200 -334.8211 -334.8211 2.2968773e-05 4.5380095e-05 8.4562254e-05 -6.1036032e-05 -334.8211 0 1349300 -334.8211 -334.8211 7.4752954e-05 6.2899017e-05 7.5003858e-05 8.6355987e-05 -334.8211 0 1349400 -334.8211 -334.8211 -1.3901064e-06 -2.0433685e-06 -1.2671588e-06 -8.5979183e-07 -334.8211 0 1349500 -334.8211 -334.8211 -5.9764899e-11 -3.1627588e-10 2.4268272e-09 -2.289846e-09 -334.8211 0 1349512 -334.8211 -334.8211 -8.0230936e-10 3.9552671e-10 -1.9767656e-09 -8.2568924e-10 -334.8211 0 Loop time of 25.083 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.820372185 -334.821099635 -334.821099635 Force two-norm initial, final = 0.586276 3.22866e-12 Force max component initial, final = 0.395381 2.36021e-12 Final line search alpha, max atom move = 1 2.36021e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.815 | 22.815 | 22.815 | 0.0 | 90.96 Neigh | 0.40142 | 0.40142 | 0.40142 | 0.0 | 1.60 Comm | 0.43035 | 0.43035 | 0.43035 | 0.0 | 1.72 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0018697 | 0.0018697 | 0.0018697 | 0.0 | 0.01 Other | | 1.434 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46219 ave 46219 max 46219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46219 Ave neighs/atom = 398.44 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 : 1349512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349512 -334.84536 -334.84536 -36.24124 277.81235 -213.56457 -172.9715 -334.84536 0 1349600 -334.84564 -334.84564 2.8778826 -1.0215975 -10.968229 20.623475 -334.84564 0 1349700 -334.84565 -334.84565 -0.131436 -1.1679014 -0.63628053 1.409874 -334.84565 0 1349800 -334.84565 -334.84565 0.028439505 -0.35296778 0.7707171 -0.3324308 -334.84565 0 1349900 -334.84565 -334.84565 -0.57197854 -0.32328863 -0.78891137 -0.60373562 -334.84565 0 1349924 -334.84565 -334.84565 -0.010824349 -0.0084404544 0.014995862 -0.039028454 -334.84565 0 Loop time of 11.8929 on 1 procs for 412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.845356681 -334.845647783 -334.845647783 Force two-norm initial, final = 0.469944 8.04412e-05 Force max component initial, final = 0.331624 4.65911e-05 Final line search alpha, max atom move = 1 4.65911e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 91.29 Neigh | 0.35047 | 0.35047 | 0.35047 | 0.0 | 2.95 Comm | 0.11701 | 0.11701 | 0.11701 | 0.0 | 0.98 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.01 Other | | 0.5678 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46215 ave 46215 max 46215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46215 Ave neighs/atom = 398.405 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349924 -334.84395 -334.84395 2.480912 199.86169 -200.06784 7.6488888 -334.84395 0 1350000 -334.84401 -334.84401 -0.15627467 -1.350722 -0.55271814 1.4346161 -334.84401 0 1350100 -334.84401 -334.84401 0.70804869 2.286968 -0.7563404 0.59351843 -334.84401 0 1350200 -334.84401 -334.84401 -0.15711629 0.12505607 -1.0531306 0.45672569 -334.84401 0 1350300 -334.84401 -334.84401 -0.10263493 0.080998482 -0.078029951 -0.31087331 -334.84401 0 1350341 -334.84401 -334.84401 0.0014132813 0.0010315181 0.011276116 -0.0080677903 -334.84401 0 Loop time of 11.7691 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.843947323 -334.844014211 -334.844014211 Force two-norm initial, final = 0.338148 1.87163e-05 Force max component initial, final = 0.238808 1.34623e-05 Final line search alpha, max atom move = 1 1.34623e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.092 | 11.092 | 11.092 | 0.0 | 94.25 Neigh | 0.090497 | 0.090497 | 0.090497 | 0.0 | 0.77 Comm | 0.20822 | 0.20822 | 0.20822 | 0.0 | 1.77 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.01 Other | | 0.377 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46173 ave 46173 max 46173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46173 Ave neighs/atom = 398.043 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 : 1350341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350341 -334.81321 -334.81321 29.08936 95.431805 -178.41916 170.25544 -334.81321 0 1350400 -334.81351 -334.81351 0.38497491 2.1389429 -0.16763986 -0.81637836 -334.81351 0 1350500 -334.81352 -334.81352 0.09502115 -0.10337364 0.6259914 -0.2375543 -334.81352 0 1350600 -334.81352 -334.81352 -0.37139004 -0.4047317 -0.55480338 -0.15463503 -334.81352 0 1350700 -334.81352 -334.81352 0.0048075692 0.004920984 0.0046155929 0.0048861306 -334.81352 0 1350800 -334.81352 -334.81352 3.5083079e-05 2.6863603e-05 3.0705504e-05 4.7680129e-05 -334.81352 0 1350858 -334.81352 -334.81352 -5.3639661e-06 -2.4852892e-06 -6.5386227e-06 -7.0679865e-06 -334.81352 0 Loop time of 14.7483 on 1 procs for 517 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.813207244 -334.813517602 -334.813517602 Force two-norm initial, final = 0.323379 1.19162e-08 Force max component initial, final = 0.212968 8.43607e-09 Final line search alpha, max atom move = 1 8.43607e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.545 | 13.545 | 13.545 | 0.0 | 91.84 Neigh | 0.22982 | 0.22982 | 0.22982 | 0.0 | 1.56 Comm | 0.27581 | 0.27581 | 0.27581 | 0.0 | 1.87 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.01 Other | | 0.6968 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46158 ave 46158 max 46158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46158 Ave neighs/atom = 397.914 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 : 1350858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350858 -334.75329 -334.75329 66.728872 -11.434005 -155.34516 366.96578 -334.75329 0 1350900 -334.75432 -334.75432 -4.5070737 -2.4626341 -5.857459 -5.2011279 -334.75432 0 1351000 -334.75437 -334.75437 -0.019726257 0.61798288 -2.3444373 1.6672756 -334.75437 0 1351100 -334.75437 -334.75437 1.6062078 0.92998864 3.6817763 0.2068586 -334.75437 0 1351200 -334.75437 -334.75437 0.029785027 0.90722352 -0.43079246 -0.38707598 -334.75437 0 1351300 -334.75437 -334.75437 -0.014625724 -0.0083327345 -0.0041696768 -0.031374761 -334.75437 0 1351400 -334.75437 -334.75437 0.0012809993 0.00061334987 0.0025194533 0.00071019459 -334.75437 0 1351500 -334.75437 -334.75437 0.0014445087 0.0016421304 0.0012204492 0.0014709466 -334.75437 0 1351555 -334.75437 -334.75437 3.2261618e-06 2.6543853e-05 6.9903875e-05 -8.6769243e-05 -334.75437 0 Loop time of 20.0573 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 = -334.753292288 -334.754374423 -334.754374423 Force two-norm initial, final = 0.494606 1.44941e-07 Force max component initial, final = 0.438043 1.03561e-07 Final line search alpha, max atom move = 1 1.03561e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.305 | 18.305 | 18.305 | 0.0 | 91.26 Neigh | 0.41411 | 0.41411 | 0.41411 | 0.0 | 2.06 Comm | 0.34862 | 0.34862 | 0.34862 | 0.0 | 1.74 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0014987 | 0.0014987 | 0.0014987 | 0.0 | 0.01 Other | | 0.9875 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46134 ave 46134 max 46134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46134 Ave neighs/atom = 397.707 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 : 1351555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351555 -334.66782 -334.66782 106.36989 -107.41545 -118.04728 544.5724 -334.66782 0 1351600 -334.66994 -334.66994 -5.1990834 -11.357409 -14.703152 10.463311 -334.66994 0 1351700 -334.67005 -334.67005 1.3425066 -1.4082955 0.46029256 4.9755228 -334.67005 0 1351800 -334.67005 -334.67005 0.73888751 1.2113839 0.54307838 0.46220029 -334.67005 0 1351900 -334.67005 -334.67005 0.062039925 0.19408984 0.032963339 -0.040933408 -334.67005 0 1352000 -334.67005 -334.67005 0.0097210215 0.0089653116 0.0022547724 0.017942981 -334.67005 0 1352100 -334.67005 -334.67005 1.8655598e-05 2.1615626e-05 2.6056848e-05 8.294321e-06 -334.67005 0 1352108 -334.67005 -334.67005 0.00027232565 0.0004801671 0.00019871265 0.00013809719 -334.67005 0 Loop time of 16.1823 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 = -334.667822236 -334.670046824 -334.670046824 Force two-norm initial, final = 0.704644 6.4451e-07 Force max component initial, final = 0.650112 5.73388e-07 Final line search alpha, max atom move = 1 5.73388e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.631 | 14.631 | 14.631 | 0.0 | 90.42 Neigh | 0.50318 | 0.50318 | 0.50318 | 0.0 | 3.11 Comm | 0.41309 | 0.41309 | 0.41309 | 0.0 | 2.55 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.01 Other | | 0.6331 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46156 ave 46156 max 46156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46156 Ave neighs/atom = 397.897 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 : 1352108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352108 -334.56332 -334.56332 135.31682 -184.364 -89.744675 680.05915 -334.56332 0 1352200 -334.56666 -334.56666 35.341755 32.05715 3.6853965 70.282718 -334.56666 0 1352300 -334.56669 -334.56669 -0.011977448 0.54552294 -0.8694775 0.28802222 -334.56669 0 1352400 -334.56669 -334.56669 -0.20159056 0.011774794 -0.30833053 -0.30821596 -334.56669 0 1352500 -334.56669 -334.56669 -0.12408948 0.017765117 -0.36610589 -0.023927681 -334.56669 0 1352600 -334.56669 -334.56669 -0.010691522 -0.043562288 -0.018016969 0.029504692 -334.56669 0 1352700 -334.56669 -334.56669 -0.18620686 -0.24525839 -0.10185816 -0.21150404 -334.56669 0 1352800 -334.56669 -334.56669 -0.038389604 -0.040540516 -0.018063161 -0.056565137 -334.56669 0 1352831 -334.56669 -334.56669 -0.013102699 -0.038831063 -0.0044877283 0.0040106935 -334.56669 0 Loop time of 21.3084 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.563318305 -334.566687802 -334.566687802 Force two-norm initial, final = 0.881355 6.14015e-05 Force max component initial, final = 0.81198 4.63831e-05 Final line search alpha, max atom move = 1 4.63831e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.006 | 19.006 | 19.006 | 0.0 | 89.19 Neigh | 1.0201 | 1.0201 | 1.0201 | 0.0 | 4.79 Comm | 0.42135 | 0.42135 | 0.42135 | 0.0 | 1.98 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.01 Other | | 0.8591 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46103 ave 46103 max 46103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46103 Ave neighs/atom = 397.44 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 : 1352831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352831 -334.44739 -334.44739 145.07493 -259.76424 -65.078238 760.06727 -334.44739 0 1352900 -334.45154 -334.45154 -0.73797678 -3.5063613 2.4083318 -1.1159009 -334.45154 0 1353000 -334.45162 -334.45162 1.864911 -6.5867835 13.843015 -1.6614986 -334.45162 0 1353100 -334.45163 -334.45163 0.058844847 -1.2702882 0.53178909 0.91503367 -334.45163 0 1353200 -334.45163 -334.45163 0.31554528 0.4555055 0.090771468 0.40035887 -334.45163 0 1353300 -334.45163 -334.45163 0.014791106 0.032722773 0.0063650718 0.0052854749 -334.45163 0 1353400 -334.45163 -334.45163 2.0138833e-05 6.8468486e-06 -6.0257763e-06 5.9595428e-05 -334.45163 0 1353500 -334.45163 -334.45163 3.3671108e-06 -4.0942477e-06 1.7271491e-05 -3.0759105e-06 -334.45163 0 1353571 -334.45163 -334.45163 -6.8238432e-07 -2.3062771e-06 8.5180359e-08 1.7394373e-07 -334.45163 0 Loop time of 22.0196 on 1 procs for 740 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 = -334.447391707 -334.451627159 -334.451627159 Force two-norm initial, final = 0.999123 2.87424e-09 Force max component initial, final = 0.907702 2.75563e-09 Final line search alpha, max atom move = 1 2.75563e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.648 | 19.648 | 19.648 | 0.0 | 89.23 Neigh | 0.77483 | 0.77483 | 0.77483 | 0.0 | 3.52 Comm | 0.31067 | 0.31067 | 0.31067 | 0.0 | 1.41 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0015955 | 0.0015955 | 0.0015955 | 0.0 | 0.01 Other | | 1.284 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46082 ave 46082 max 46082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46082 Ave neighs/atom = 397.259 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 : 1353571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353571 -334.32758 -334.32758 159.19842 -300.18823 -38.333534 816.11704 -334.32758 0 1353600 -334.33182 -334.33182 -9.8330556 -5.8619123 -4.8354469 -18.801808 -334.33182 0 1353700 -334.33216 -334.33216 0.47876239 2.8492553 -0.10142462 -1.3115435 -334.33216 0 1353800 -334.33217 -334.33217 0.23975602 0.10475265 -0.054252667 0.66876807 -334.33217 0 1353900 -334.33217 -334.33217 0.19498671 0.22564933 0.041164105 0.31814668 -334.33217 0 1354000 -334.33217 -334.33217 0.13716063 0.097261502 0.1773358 0.1368846 -334.33217 0 1354100 -334.33217 -334.33217 0.019604698 -0.012639766 0.010541394 0.060912467 -334.33217 0 1354172 -334.33217 -334.33217 0.00044407522 0.00047163403 0.00048671567 0.00037387597 -334.33217 0 Loop time of 18.4317 on 1 procs for 601 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 = -334.327584599 -334.332166056 -334.332166056 Force two-norm initial, final = 1.077 1.64891e-06 Force max component initial, final = 0.974875 5.81511e-07 Final line search alpha, max atom move = 1 5.81511e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.542 | 16.542 | 16.542 | 0.0 | 89.75 Neigh | 0.71034 | 0.71034 | 0.71034 | 0.0 | 3.85 Comm | 0.17394 | 0.17394 | 0.17394 | 0.0 | 0.94 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.01 Other | | 1.004 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46194 ave 46194 max 46194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46194 Ave neighs/atom = 398.224 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354172 -334.21078 -334.21078 160.2327 -307.51677 -20.963806 809.17867 -334.21078 0 1354200 -334.21465 -334.21465 19.520438 76.911604 -3.3065142 -15.043775 -334.21465 0 1354300 -334.21516 -334.21516 2.3280814 5.2903196 3.0092002 -1.3152756 -334.21516 0 1354400 -334.21517 -334.21517 -0.70379218 1.2621816 -1.9913268 -1.3822313 -334.21517 0 1354500 -334.21517 -334.21517 -0.33175119 -0.067305567 -1.0292135 0.10126547 -334.21517 0 1354600 -334.21517 -334.21517 -0.09551021 -0.13412776 0.11358162 -0.26598449 -334.21517 0 1354700 -334.21517 -334.21517 -0.0010379542 -0.0092981598 0.008523748 -0.0023394507 -334.21517 0 1354789 -334.21517 -334.21517 0.0011409529 0.002956316 0.0012048361 -0.00073829347 -334.21517 0 Loop time of 18.8272 on 1 procs for 617 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 = -334.210779872 -334.215168986 -334.215168986 Force two-norm initial, final = 1.07104 6.60387e-06 Force max component initial, final = 0.96685 3.53425e-06 Final line search alpha, max atom move = 1 3.53425e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.733 | 16.733 | 16.733 | 0.0 | 88.88 Neigh | 0.72071 | 0.72071 | 0.72071 | 0.0 | 3.83 Comm | 0.39665 | 0.39665 | 0.39665 | 0.0 | 2.11 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.042792 | 0.042792 | 0.042792 | 0.0 | 0.23 Other | | 0.934 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46136 ave 46136 max 46136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46136 Ave neighs/atom = 397.724 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 : 1354789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354789 -334.1023 -334.1023 141.70511 -321.84605 -15.168386 762.12976 -334.1023 0 1354800 -334.10522 -334.10522 -22.076046 -65.122265 -27.905931 26.800059 -334.10522 0 1354900 -334.10607 -334.10607 2.9977102 -9.9998466 25.730722 -6.7377445 -334.10607 0 1355000 -334.10608 -334.10608 -0.71239187 -0.7497428 -0.17769692 -1.2097359 -334.10608 0 1355100 -334.10608 -334.10608 0.56806051 0.34875779 1.2246032 0.13082051 -334.10608 0 1355200 -334.10608 -334.10608 -0.0047016575 0.0027648249 0.00085544301 -0.017725241 -334.10608 0 1355300 -334.10608 -334.10608 -0.0015098571 0.0035865158 -0.0037593928 -0.0043566944 -334.10608 0 1355400 -334.10608 -334.10608 -2.7780279e-05 -5.0712257e-05 -2.8736861e-05 -3.8917185e-06 -334.10608 0 1355500 -334.10608 -334.10608 4.6766851e-08 -7.2546642e-07 -5.7038975e-07 1.4361567e-06 -334.10608 0 1355592 -334.10608 -334.10608 -1.6060061e-08 1.0357101e-09 -2.228467e-08 -2.6931224e-08 -334.10608 0 Loop time of 24.1885 on 1 procs for 803 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 = -334.102298094 -334.10608314 -334.10608314 Force two-norm initial, final = 1.02216 4.3288e-11 Force max component initial, final = 0.910888 3.21824e-11 Final line search alpha, max atom move = 1 3.21824e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.041 | 22.041 | 22.041 | 0.0 | 91.12 Neigh | 0.53499 | 0.53499 | 0.53499 | 0.0 | 2.21 Comm | 0.35796 | 0.35796 | 0.35796 | 0.0 | 1.48 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0026138 | 0.0026138 | 0.0026138 | 0.0 | 0.01 Other | | 1.252 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46077 ave 46077 max 46077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46077 Ave neighs/atom = 397.216 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 : 1355592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355592 -334.00593 -334.00593 131.73046 -283.12354 -4.5703607 682.88527 -334.00593 0 1355600 -334.00824 -334.00824 -147.28339 -84.478165 -256.04759 -101.32442 -334.00824 0 1355700 -334.00893 -334.00893 3.0210958 1.2150934 4.882986 2.9652081 -334.00893 0 1355800 -334.00894 -334.00894 0.28842756 -0.33143144 -0.32057041 1.5172845 -334.00894 0 1355900 -334.00894 -334.00894 0.17767015 1.2717379 -0.10502971 -0.6336977 -334.00894 0 1356000 -334.00894 -334.00894 -0.015145198 0.001936855 -0.057676268 0.01030382 -334.00894 0 1356100 -334.00894 -334.00894 -0.067886625 -0.086198802 -0.030408859 -0.087052213 -334.00894 0 1356196 -334.00894 -334.00894 0.018988693 0.0025594315 0.032395501 0.022011145 -334.00894 0 Loop time of 18.5091 on 1 procs for 604 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 = -334.005930615 -334.008939808 -334.008939808 Force two-norm initial, final = 0.913441 4.85904e-05 Force max component initial, final = 0.816372 3.87339e-05 Final line search alpha, max atom move = 1 3.87339e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.432 | 16.432 | 16.432 | 0.0 | 88.78 Neigh | 0.63032 | 0.63032 | 0.63032 | 0.0 | 3.41 Comm | 0.45161 | 0.45161 | 0.45161 | 0.0 | 2.44 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0018015 | 0.0018015 | 0.0018015 | 0.0 | 0.01 Other | | 0.9933 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46025 ave 46025 max 46025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46025 Ave neighs/atom = 396.767 Neighbor list builds = 72 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 : 1356196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356196 -333.92493 -333.92493 116.90957 -247.34344 6.5717782 591.50037 -333.92493 0 1356200 -333.92633 -333.92633 82.69283 217.41989 -43.656782 74.315379 -333.92633 0 1356300 -333.92705 -333.92705 -4.2740922 -22.499695 7.0899154 2.5875028 -333.92705 0 1356400 -333.92708 -333.92708 -1.00965 -0.97499444 -1.6692929 -0.38466258 -333.92708 0 1356500 -333.92708 -333.92708 0.20052912 0.29277849 -0.11280495 0.42161383 -333.92708 0 1356600 -333.92708 -333.92708 -0.30297981 -0.54750112 0.45566038 -0.81709871 -333.92708 0 1356700 -333.92708 -333.92708 0.0099194318 0.013471241 0.0068495647 0.0094374893 -333.92708 0 1356800 -333.92708 -333.92708 6.1184118e-06 -6.5865068e-06 5.1603935e-05 -2.6662193e-05 -333.92708 0 1356852 -333.92708 -333.92708 9.3542572e-06 5.1064569e-06 1.5399909e-05 7.5564053e-06 -333.92708 0 Loop time of 20.1203 on 1 procs for 656 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 = -333.924927672 -333.927082355 -333.927082355 Force two-norm initial, final = 0.791103 2.65914e-08 Force max component initial, final = 0.707285 1.84168e-08 Final line search alpha, max atom move = 1 1.84168e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.914 | 17.914 | 17.914 | 0.0 | 89.03 Neigh | 0.73291 | 0.73291 | 0.73291 | 0.0 | 3.64 Comm | 0.36017 | 0.36017 | 0.36017 | 0.0 | 1.79 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0015018 | 0.0015018 | 0.0015018 | 0.0 | 0.01 Other | | 1.112 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45848 ave 45848 max 45848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45848 Ave neighs/atom = 395.241 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 : 1356852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356852 -333.86143 -333.86143 88.637498 -200.432 7.7529054 458.59158 -333.86143 0 1356900 -333.8627 -333.8627 2.652364 -14.785837 28.924612 -6.1816837 -333.8627 0 1357000 -333.86274 -333.86274 -0.15922993 -0.1278118 0.34727746 -0.69715546 -333.86274 0 1357100 -333.86275 -333.86275 0.11802129 0.11094662 0.3751617 -0.13204446 -333.86275 0 1357200 -333.86275 -333.86275 0.055450338 0.02420401 0.031495996 0.11065101 -333.86275 0 1357300 -333.86275 -333.86275 0.0020210358 0.002226701 0.0020371062 0.0017993002 -333.86275 0 1357400 -333.86275 -333.86275 4.4208118e-07 4.5391258e-07 4.7987591e-07 3.9245506e-07 -333.86275 0 1357500 -333.86275 -333.86275 1.3137611e-07 1.6636035e-07 3.3374093e-07 -1.0597295e-07 -333.86275 0 1357600 -333.86275 -333.86275 -1.2542494e-09 -9.1551924e-10 1.127684e-09 -3.9749129e-09 -333.86275 0 1357650 -333.86275 -333.86275 -1.6607726e-10 -3.771644e-09 -5.9767137e-09 9.250126e-09 -333.86275 0 Loop time of 23.999 on 1 procs for 798 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 = -333.861428284 -333.862745279 -333.862745279 Force two-norm initial, final = 0.617812 1.45049e-11 Force max component initial, final = 0.54847 1.10622e-11 Final line search alpha, max atom move = 1 1.10622e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.482 | 22.482 | 22.482 | 0.0 | 93.68 Neigh | 0.35616 | 0.35616 | 0.35616 | 0.0 | 1.48 Comm | 0.36724 | 0.36724 | 0.36724 | 0.0 | 1.53 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.023286 | 0.023286 | 0.023286 | 0.0 | 0.10 Other | | 0.7697 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45840 ave 45840 max 45840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45840 Ave neighs/atom = 395.172 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 : 1357650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357650 -333.81688 -333.81688 56.437283 -151.60195 2.9267496 317.98705 -333.81688 0 1357700 -333.81751 -333.81751 2.48776 4.2226221 2.1339604 1.1066976 -333.81751 0 1357800 -333.81752 -333.81752 1.6731831 1.6268727 4.1939316 -0.80125506 -333.81752 0 1357900 -333.81752 -333.81752 -0.31324306 0.87027164 -0.70262055 -1.1073803 -333.81752 0 1358000 -333.81752 -333.81752 0.007032754 -0.04718741 0.062247501 0.0060381706 -333.81752 0 1358100 -333.81752 -333.81752 2.559315e-05 -5.6476188e-05 -0.00025280236 0.00038605799 -333.81752 0 1358126 -333.81752 -333.81752 0.00067375055 0.00047936156 0.00073875256 0.00080313752 -333.81752 0 Loop time of 14.3716 on 1 procs for 476 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 = -333.816878714 -333.817523339 -333.817523339 Force two-norm initial, final = 0.434758 1.56134e-06 Force max component initial, final = 0.380367 9.60635e-07 Final line search alpha, max atom move = 1 9.60635e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.045 | 13.045 | 13.045 | 0.0 | 90.77 Neigh | 0.30698 | 0.30698 | 0.30698 | 0.0 | 2.14 Comm | 0.22924 | 0.22924 | 0.22924 | 0.0 | 1.60 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.01 Other | | 0.7889 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45860 ave 45860 max 45860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45860 Ave neighs/atom = 395.345 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 : 1358126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358126 -333.79217 -333.79217 31.690723 -86.012789 5.5429453 175.54201 -333.79217 0 1358200 -333.79237 -333.79237 5.3372268 8.9261337 2.3994164 4.6861302 -333.79237 0 1358300 -333.79237 -333.79237 0.82561573 -0.19513165 0.53070742 2.1412714 -333.79237 0 1358400 -333.79237 -333.79237 0.0061662852 -0.2398018 -0.18805538 0.44635603 -333.79237 0 1358500 -333.79237 -333.79237 -0.010477873 0.0046256247 -0.02988129 -0.0061779525 -333.79237 0 1358600 -333.79237 -333.79237 -0.0047355455 0.011554014 -0.022165447 -0.0035952027 -333.79237 0 1358700 -333.79237 -333.79237 -0.0002124917 -0.00014452574 -0.0002257246 -0.00026722477 -333.79237 0 1358744 -333.79237 -333.79237 -0.000112562 -9.5594353e-05 -0.00014470093 -9.7390707e-05 -333.79237 0 Loop time of 18.3639 on 1 procs for 618 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 = -333.792167138 -333.792370294 -333.792370294 Force two-norm initial, final = 0.241517 2.80234e-07 Force max component initial, final = 0.21 1.7311e-07 Final line search alpha, max atom move = 1 1.7311e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.965 | 16.965 | 16.965 | 0.0 | 92.38 Neigh | 0.28539 | 0.28539 | 0.28539 | 0.0 | 1.55 Comm | 0.41766 | 0.41766 | 0.41766 | 0.0 | 2.27 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0013556 | 0.0013556 | 0.0013556 | 0.0 | 0.01 Other | | 0.6943 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45876 ave 45876 max 45876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45876 Ave neighs/atom = 395.483 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358744 -333.78788 -333.78788 6.1586098 -13.894955 6.6355555 25.735229 -333.78788 0 1358800 -333.7879 -333.7879 -0.17912455 -0.0022346333 -0.019444708 -0.5156943 -333.7879 0 1358900 -333.7879 -333.7879 0.17148541 0.25868905 -0.56168206 0.81744923 -333.7879 0 1359000 -333.7879 -333.7879 0.019954041 0.14082399 0.12534696 -0.20630883 -333.7879 0 1359100 -333.7879 -333.7879 -0.16735933 1.0200125 0.87319799 -2.3952884 -333.7879 0 1359200 -333.7879 -333.7879 0.0013850392 0.0076222494 -0.00043287203 -0.0030342597 -333.7879 0 1359300 -333.7879 -333.7879 -6.8029733e-06 -0.00044983318 0.00025782392 0.00017160033 -333.7879 0 1359400 -333.7879 -333.7879 -3.3682436e-06 3.4514287e-05 -1.882097e-05 -2.5798049e-05 -333.7879 0 1359404 -333.7879 -333.7879 -1.0638429e-06 3.3121073e-06 5.3311517e-07 -7.0367513e-06 -333.7879 0 Loop time of 19.4041 on 1 procs for 660 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 = -333.787879166 -333.787896307 -333.787896307 Force two-norm initial, final = 0.0397695 1.03033e-08 Force max component initial, final = 0.0307887 8.4185e-09 Final line search alpha, max atom move = 1 8.4185e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.146 | 18.146 | 18.146 | 0.0 | 93.52 Neigh | 0.090644 | 0.090644 | 0.090644 | 0.0 | 0.47 Comm | 0.38974 | 0.38974 | 0.38974 | 0.0 | 2.01 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0014834 | 0.0014834 | 0.0014834 | 0.0 | 0.01 Other | | 0.7758 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45888 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45888 Ave neighs/atom = 395.586 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 : 1359404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359404 -333.80414 -333.80414 -24.484503 48.231312 -6.406882 -115.27794 -333.80414 0 1359500 -333.80423 -333.80423 1.0927141 -1.5984003 1.2276776 3.6488649 -333.80423 0 1359600 -333.80423 -333.80423 -0.075543551 -0.088756837 -0.15794664 0.020072826 -333.80423 0 1359700 -333.80423 -333.80423 -0.0081771008 -0.016462127 -0.0072793555 -0.00078982022 -333.80423 0 1359800 -333.80423 -333.80423 -0.0001041617 -0.0027412675 -0.002106169 0.0045349514 -333.80423 0 1359900 -333.80423 -333.80423 -1.7276041e-07 1.40195e-05 1.3822514e-05 -2.8360296e-05 -333.80423 0 1360000 -333.80423 -333.80423 2.1035836e-08 2.6489231e-08 1.1791872e-08 2.4826406e-08 -333.80423 0 1360077 -333.80423 -333.80423 -1.170714e-07 -2.1824044e-07 -1.4344503e-07 1.0471265e-08 -333.80423 0 Loop time of 20.1144 on 1 procs for 673 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 = -333.804136521 -333.80423273 -333.80423273 Force two-norm initial, final = 0.155124 3.23295e-10 Force max component initial, final = 0.137916 2.61078e-10 Final line search alpha, max atom move = 1 2.61078e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.451 | 18.451 | 18.451 | 0.0 | 91.73 Neigh | 0.38682 | 0.38682 | 0.38682 | 0.0 | 1.92 Comm | 0.29864 | 0.29864 | 0.29864 | 0.0 | 1.48 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0014784 | 0.0014784 | 0.0014784 | 0.0 | 0.01 Other | | 0.9759 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45916 ave 45916 max 45916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45916 Ave neighs/atom = 395.828 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 : 1360077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360077 -333.8407 -333.8407 -56.285668 102.27674 -3.857053 -267.27669 -333.8407 0 1360100 -333.84108 -333.84108 3.4069992 -30.781216 -1.4760508 42.478265 -333.84108 0 1360200 -333.84114 -333.84114 1.9432738 0.62904604 4.4030535 0.7977219 -333.84114 0 1360300 -333.84114 -333.84114 0.6163054 0.68485363 0.24857623 0.91548634 -333.84114 0 1360400 -333.84114 -333.84114 -0.022444639 -0.049246022 -0.047004071 0.028916177 -333.84114 0 1360500 -333.84114 -333.84114 -0.00865245 -0.0069913174 -0.0072596403 -0.011706392 -333.84114 0 1360570 -333.84114 -333.84114 -6.6863828e-06 1.087629e-05 2.6141417e-06 -3.3549581e-05 -333.84114 0 Loop time of 14.8691 on 1 procs for 493 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 = -333.84070039 -333.841141415 -333.841141415 Force two-norm initial, final = 0.353068 4.56396e-08 Force max component initial, final = 0.31975 4.01377e-08 Final line search alpha, max atom move = 1 4.01377e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.617 | 13.617 | 13.617 | 0.0 | 91.58 Neigh | 0.22475 | 0.22475 | 0.22475 | 0.0 | 1.51 Comm | 0.30597 | 0.30597 | 0.30597 | 0.0 | 2.06 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.01 Other | | 0.7198 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45933 ave 45933 max 45933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45933 Ave neighs/atom = 395.974 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 : 1360570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360570 -333.89661 -333.89661 -72.262798 174.96482 -3.2496045 -388.50361 -333.89661 0 1360600 -333.8975 -333.8975 -13.021949 -16.816708 -16.09242 -6.1567203 -333.8975 0 1360700 -333.89759 -333.89759 -0.2567668 0.015722267 -0.18345496 -0.6025677 -333.89759 0 1360800 -333.8976 -333.8976 0.25734444 0.71482716 0.23539423 -0.17818807 -333.8976 0 1360900 -333.8976 -333.8976 0.021615491 0.011803054 0.0061422291 0.046901191 -333.8976 0 1361000 -333.8976 -333.8976 -0.00010675137 -2.3371297e-05 5.3520066e-06 -0.00030223483 -333.8976 0 1361043 -333.8976 -333.8976 -0.00037717414 -0.00011377876 -0.00090892096 -0.00010882271 -333.8976 0 Loop time of 14.6418 on 1 procs for 473 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 = -333.896609785 -333.897596435 -333.897596435 Force two-norm initial, final = 0.525878 1.10879e-06 Force max component initial, final = 0.464731 1.08717e-06 Final line search alpha, max atom move = 1 1.08717e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.91 | 12.91 | 12.91 | 0.0 | 88.17 Neigh | 0.52379 | 0.52379 | 0.52379 | 0.0 | 3.58 Comm | 0.40078 | 0.40078 | 0.40078 | 0.0 | 2.74 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0018375 | 0.0018375 | 0.0018375 | 0.0 | 0.01 Other | | 0.8053 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45930 ave 45930 max 45930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45930 Ave neighs/atom = 395.948 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 : 1361043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361043 -333.97056 -333.97056 -103.24509 210.78436 -3.7016532 -516.81799 -333.97056 0 1361100 -333.97222 -333.97222 8.6790779 7.597541 9.1340008 9.305692 -333.97222 0 1361200 -333.97231 -333.97231 -2.1550421 -7.8616473 1.6502657 -0.25374482 -333.97231 0 1361300 -333.97231 -333.97231 -0.093512866 -0.82796797 0.14704729 0.40038208 -333.97231 0 1361400 -333.97231 -333.97231 0.0034770954 0.041980294 -0.10951067 0.077961665 -333.97231 0 1361500 -333.97231 -333.97231 -0.011118501 0.0081143524 0.0046952747 -0.046165131 -333.97231 0 1361544 -333.97231 -333.97231 -0.0014245829 -0.0017918748 0.0057390674 -0.0082209415 -333.97231 0 Loop time of 15.4348 on 1 procs for 501 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 = -333.970563072 -333.972308926 -333.972308926 Force two-norm initial, final = 0.688971 1.70097e-05 Force max component initial, final = 0.61814 9.83352e-06 Final line search alpha, max atom move = 1 9.83352e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.691 | 13.691 | 13.691 | 0.0 | 88.70 Neigh | 0.55219 | 0.55219 | 0.55219 | 0.0 | 3.58 Comm | 0.26823 | 0.26823 | 0.26823 | 0.0 | 1.74 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.01 Other | | 0.9218 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45921 ave 45921 max 45921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45921 Ave neighs/atom = 395.871 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 : 1361544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361544 -334.06096 -334.06096 -121.68516 257.50437 -3.8882236 -618.67163 -334.06096 0 1361600 -334.06342 -334.06342 19.579432 0.17448334 81.279932 -22.716118 -334.06342 0 1361700 -334.06353 -334.06353 -13.633313 -14.676919 -15.39175 -10.83127 -334.06353 0 1361800 -334.06354 -334.06354 0.12912588 -0.28636487 0.33992072 0.33382177 -334.06354 0 1361900 -334.06354 -334.06354 -0.01854706 -0.0085679915 -0.050362848 0.0032896592 -334.06354 0 1362000 -334.06354 -334.06354 0.00042256316 0.00080269296 0.00016078648 0.00030421002 -334.06354 0 1362040 -334.06354 -334.06354 0.0014239138 0.0025398635 0.00050637852 0.0012254995 -334.06354 0 Loop time of 15.4778 on 1 procs for 496 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 = -334.060962066 -334.063539145 -334.063539145 Force two-norm initial, final = 0.827285 3.43856e-06 Force max component initial, final = 0.739825 3.03596e-06 Final line search alpha, max atom move = 1 3.03596e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.59 | 13.59 | 13.59 | 0.0 | 87.80 Neigh | 0.9015 | 0.9015 | 0.9015 | 0.0 | 5.82 Comm | 0.29199 | 0.29199 | 0.29199 | 0.0 | 1.89 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.01 Other | | 0.6929 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46040 ave 46040 max 46040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46040 Ave neighs/atom = 396.897 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 : 1362040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362040 -334.16509 -334.16509 -132.74411 291.96664 3.1081569 -693.30713 -334.16509 0 1362100 -334.16826 -334.16826 4.9176531 19.907605 -28.198172 23.043526 -334.16826 0 1362200 -334.16843 -334.16843 2.6936851 -3.3851677 3.3697961 8.0964268 -334.16843 0 1362300 -334.16843 -334.16843 -2.3829183 -1.5031459 -2.533117 -3.112492 -334.16843 0 1362400 -334.16843 -334.16843 -0.34205891 0.45707248 -0.2694714 -1.2137778 -334.16843 0 1362500 -334.16843 -334.16843 -0.36463515 -0.53470349 -0.091861569 -0.46734038 -334.16843 0 1362600 -334.16843 -334.16843 -0.0079781358 -0.078112756 0.049799231 0.0043791171 -334.16843 0 1362700 -334.16843 -334.16843 -0.049393645 -0.062912756 0.022398805 -0.10766698 -334.16843 0 1362800 -334.16843 -334.16843 0.0029723874 0.0021321469 0.0017360867 0.0050489287 -334.16843 0 1362900 -334.16843 -334.16843 8.8993145e-07 5.8900208e-06 -5.4059524e-06 2.185726e-06 -334.16843 0 1363000 -334.16843 -334.16843 1.6343944e-08 2.1683272e-08 8.4404035e-09 1.8908156e-08 -334.16843 0 1363084 -334.16843 -334.16843 1.2329317e-08 8.7945979e-08 1.0650726e-08 -6.1608753e-08 -334.16843 0 Loop time of 31.9226 on 1 procs for 1044 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 = -334.165090125 -334.168432898 -334.168432898 Force two-norm initial, final = 0.929207 1.30486e-10 Force max component initial, final = 0.828889 1.05094e-10 Final line search alpha, max atom move = 1 1.05094e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.17 | 28.17 | 28.17 | 0.0 | 88.24 Neigh | 1.4251 | 1.4251 | 1.4251 | 0.0 | 4.46 Comm | 0.64974 | 0.64974 | 0.64974 | 0.0 | 2.04 Output | 0.016713 | 0.016713 | 0.016713 | 0.0 | 0.05 Modify | 0.023123 | 0.023123 | 0.023123 | 0.0 | 0.07 Other | | 1.638 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46156 ave 46156 max 46156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46156 Ave neighs/atom = 397.897 Neighbor list builds = 144 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 : 1363084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363084 -334.27907 -334.27907 -135.06565 315.76365 13.715404 -734.67601 -334.27907 0 1363100 -334.2822 -334.2822 -201.89786 -181.79762 -169.90218 -253.99378 -334.2822 0 1363200 -334.28297 -334.28297 -6.2964851 -15.684534 2.737414 -5.9423355 -334.28297 0 1363300 -334.28299 -334.28299 -0.98207363 0.86994858 0.12502404 -3.9411935 -334.28299 0 1363400 -334.28299 -334.28299 -1.0548504 0.49953215 -0.8611038 -2.8029795 -334.28299 0 1363500 -334.28299 -334.28299 0.00024761523 0.00022729029 -0.0021381628 0.0026537183 -334.28299 0 1363512 -334.28299 -334.28299 0.0047212409 0.008603474 0.0052113516 0.00034889694 -334.28299 0 Loop time of 13.3845 on 1 procs for 428 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 = -334.279070967 -334.282990287 -334.282990287 Force two-norm initial, final = 0.988655 1.27236e-05 Force max component initial, final = 0.878138 1.02782e-05 Final line search alpha, max atom move = 1 1.02782e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.109 | 12.109 | 12.109 | 0.0 | 90.47 Neigh | 0.44967 | 0.44967 | 0.44967 | 0.0 | 3.36 Comm | 0.16117 | 0.16117 | 0.16117 | 0.0 | 1.20 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.01 Other | | 0.6633 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46184 ave 46184 max 46184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46184 Ave neighs/atom = 398.138 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 : 1363512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363512 -334.39825 -334.39825 -143.89601 300.7624 26.173661 -758.62408 -334.39825 0 1363600 -334.40243 -334.40243 -29.460194 -41.552641 -18.811081 -28.01686 -334.40243 0 1363700 -334.40251 -334.40251 -0.44929568 -0.82678545 -0.30038431 -0.22071728 -334.40251 0 1363800 -334.40251 -334.40251 -0.53718141 -0.41080272 -0.59684004 -0.60390148 -334.40251 0 1363900 -334.40251 -334.40251 0.50819894 0.65000381 -0.16246691 1.0370599 -334.40251 0 1364000 -334.40251 -334.40251 0.0028357469 0.0066198454 0.0096540184 -0.0077666232 -334.40251 0 1364100 -334.40251 -334.40251 5.8814499e-06 -0.0015794209 -0.00057973808 0.0021768033 -334.40251 0 1364196 -334.40251 -334.40251 0.00051032784 9.9746069e-05 0.0010534963 0.00037774114 -334.40251 0 Loop time of 21.2643 on 1 procs for 684 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 = -334.398251326 -334.402509162 -334.402509162 Force two-norm initial, final = 1.00999 1.35855e-06 Force max component initial, final = 0.906533 1.25868e-06 Final line search alpha, max atom move = 1 1.25868e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.883 | 18.883 | 18.883 | 0.0 | 88.80 Neigh | 0.97293 | 0.97293 | 0.97293 | 0.0 | 4.58 Comm | 0.40307 | 0.40307 | 0.40307 | 0.0 | 1.90 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.01 Other | | 1.003 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46061 ave 46061 max 46061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46061 Ave neighs/atom = 397.078 Neighbor list builds = 98 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 : 1364196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364196 -334.51631 -334.51631 -139.23398 269.45866 52.061613 -739.22222 -334.51631 0 1364200 -334.51885 -334.51885 337.44635 388.83221 359.21791 264.28894 -334.51885 0 1364300 -334.52046 -334.52046 -13.766279 -4.0199483 -18.030874 -19.248014 -334.52046 0 1364400 -334.52048 -334.52048 1.4144522 2.225344 -0.1898999 2.2079126 -334.52048 0 1364500 -334.52048 -334.52048 0.24807513 0.46384836 -0.037090748 0.31746777 -334.52048 0 1364600 -334.52048 -334.52048 -0.067048062 -0.053617308 0.30334142 -0.45086829 -334.52048 0 1364700 -334.52048 -334.52048 -0.093332316 -0.25469573 -0.091438203 0.066136988 -334.52048 0 1364800 -334.52048 -334.52048 0.0071476065 0.016588514 -0.0013562195 0.0062105252 -334.52048 0 1364831 -334.52048 -334.52048 -0.0013873063 -0.0014916307 -0.0024903577 -0.00017993049 -334.52048 0 Loop time of 19.6855 on 1 procs for 635 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 = -334.51631384 -334.520481428 -334.520481428 Force two-norm initial, final = 0.97634 4.38486e-06 Force max component initial, final = 0.883127 2.97456e-06 Final line search alpha, max atom move = 1 2.97456e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.459 | 17.459 | 17.459 | 0.0 | 88.69 Neigh | 0.86082 | 0.86082 | 0.86082 | 0.0 | 4.37 Comm | 0.37697 | 0.37697 | 0.37697 | 0.0 | 1.91 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0014307 | 0.0014307 | 0.0014307 | 0.0 | 0.01 Other | | 0.9869 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46053 ave 46053 max 46053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46053 Ave neighs/atom = 397.009 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 : 1364831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364831 -334.62635 -334.62635 -121.46166 219.08402 84.101293 -667.57028 -334.62635 0 1364900 -334.62975 -334.62975 -10.95856 -1.9003912 -27.608556 -3.3667316 -334.62975 0 1365000 -334.62989 -334.62989 1.1378197 1.9219415 0.80903847 0.68247925 -334.62989 0 1365100 -334.62989 -334.62989 -0.2325375 0.17648568 -0.41871432 -0.45538387 -334.62989 0 1365200 -334.62989 -334.62989 0.18254239 -0.37644689 0.55297727 0.3710968 -334.62989 0 1365300 -334.62989 -334.62989 -0.017694457 -0.010170793 -0.0094847094 -0.033427868 -334.62989 0 1365400 -334.62989 -334.62989 -0.030560107 -0.027366945 -0.011838698 -0.052474678 -334.62989 0 1365500 -334.62989 -334.62989 -0.031027824 -0.0015308895 -0.0083755123 -0.08317707 -334.62989 0 1365600 -334.62989 -334.62989 9.4780811e-05 0.010001327 -0.0090958664 -0.00062111821 -334.62989 0 1365700 -334.62989 -334.62989 -3.4395592e-07 1.4853884e-06 4.8497722e-07 -3.0022334e-06 -334.62989 0 1365800 -334.62989 -334.62989 1.4521709e-08 -3.3107256e-08 1.1953204e-07 -4.2859656e-08 -334.62989 0 1365847 -334.62989 -334.62989 -4.7391288e-10 9.1818723e-09 1.7092828e-09 -1.2312894e-08 -334.62989 0 Loop time of 30.8767 on 1 procs for 1016 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 = -334.626348015 -334.629893296 -334.629893296 Force two-norm initial, final = 0.877614 2.02201e-11 Force max component initial, final = 0.797327 1.47095e-11 Final line search alpha, max atom move = 1 1.47095e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.062 | 28.062 | 28.062 | 0.0 | 90.88 Neigh | 0.59003 | 0.59003 | 0.59003 | 0.0 | 1.91 Comm | 0.65798 | 0.65798 | 0.65798 | 0.0 | 2.13 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.022705 | 0.022705 | 0.022705 | 0.0 | 0.07 Other | | 1.544 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46069 ave 46069 max 46069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46069 Ave neighs/atom = 397.147 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 : 1365847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365847 -334.72064 -334.72064 -105.1185 135.29583 108.20654 -558.85788 -334.72064 0 1365900 -334.72313 -334.72313 -3.2741789 -38.337767 6.0912556 22.423975 -334.72313 0 1366000 -334.72323 -334.72323 -1.3511738 -0.73877164 -0.91553948 -2.3992103 -334.72323 0 1366100 -334.72323 -334.72323 -0.52672584 -0.83670259 0.23877876 -0.98225368 -334.72323 0 1366200 -334.72324 -334.72324 -0.38121568 -1.2910882 3.1446171 -2.9971759 -334.72324 0 1366300 -334.72324 -334.72324 -0.014106082 -0.026587152 -0.015422573 -0.00030851905 -334.72324 0 1366400 -334.72324 -334.72324 -0.0068063953 -0.02513617 0.030696284 -0.025979299 -334.72324 0 1366500 -334.72324 -334.72324 -0.0010668505 -0.00098232492 -0.00061170702 -0.0016065195 -334.72324 0 1366600 -334.72324 -334.72324 1.094581e-05 1.1926276e-05 9.5285855e-06 1.138257e-05 -334.72324 0 1366607 -334.72324 -334.72324 -5.0106194e-08 1.4086333e-05 1.6549435e-05 -3.0786087e-05 -334.72324 0 Loop time of 23.6531 on 1 procs for 760 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 = -334.720636896 -334.723235267 -334.723235267 Force two-norm initial, final = 0.727406 5.8325e-08 Force max component initial, final = 0.667343 3.67696e-08 Final line search alpha, max atom move = 1 3.67696e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.943 | 20.943 | 20.943 | 0.0 | 88.54 Neigh | 1.1615 | 1.1615 | 1.1615 | 0.0 | 4.91 Comm | 0.36441 | 0.36441 | 0.36441 | 0.0 | 1.54 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.017917 | 0.017917 | 0.017917 | 0.0 | 0.08 Other | | 1.166 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 Neighbor list builds = 116 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 : 1366607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366607 -334.79225 -334.79225 -67.170347 62.03603 145.79542 -409.34249 -334.79225 0 1366700 -334.7937 -334.7937 -0.81161934 1.1768457 -6.286767 2.6750633 -334.7937 0 1366800 -334.79372 -334.79372 -0.34933964 -0.18852074 -1.4206971 0.56119891 -334.79372 0 1366900 -334.79372 -334.79372 -0.87486511 -1.2733923 0.084320843 -1.4355239 -334.79372 0 1367000 -334.79372 -334.79372 -0.0093037306 0.032064122 -0.025496746 -0.034478568 -334.79372 0 1367095 -334.79372 -334.79372 -0.00014296706 -0.00037633577 5.9074751e-05 -0.00011164017 -334.79372 0 Loop time of 15.0863 on 1 procs for 488 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 = -334.792249496 -334.793716776 -334.793716776 Force two-norm initial, final = 0.545924 6.53182e-07 Force max component initial, final = 0.488719 4.49226e-07 Final line search alpha, max atom move = 1 4.49226e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.418 | 13.418 | 13.418 | 0.0 | 88.94 Neigh | 0.79574 | 0.79574 | 0.79574 | 0.0 | 5.27 Comm | 0.35763 | 0.35763 | 0.35763 | 0.0 | 2.37 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.021376 | 0.021376 | 0.021376 | 0.0 | 0.14 Other | | 0.4935 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367095 -334.8362 -334.8362 -37.775418 -41.238202 168.61468 -240.70273 -334.8362 0 1367100 -334.83655 -334.83655 -37.329651 -87.385297 -8.126433 -16.477221 -334.83655 0 1367200 -334.83674 -334.83674 -2.1785503 -2.6100642 -2.8776409 -1.0479459 -334.83674 0 1367300 -334.83675 -334.83675 -0.029142498 -1.3217589 -1.0253802 2.2597116 -334.83675 0 1367400 -334.83675 -334.83675 1.2428016 1.5521881 -0.55227219 2.7284888 -334.83675 0 1367500 -334.83675 -334.83675 -0.037493437 0.17965532 0.056645697 -0.34878132 -334.83675 0 1367600 -334.83675 -334.83675 -0.0018608054 -0.020886003 0.030451776 -0.015148189 -334.83675 0 1367700 -334.83675 -334.83675 -4.1970021e-05 -0.0005664281 0.0002404537 0.00020006434 -334.83675 0 1367800 -334.83675 -334.83675 -4.3379541e-08 -3.7908523e-06 -1.3453302e-06 5.0060438e-06 -334.83675 0 1367900 -334.83675 -334.83675 -1.1487285e-08 -1.1057285e-07 -4.0642881e-08 1.1675387e-07 -334.83675 0 1367995 -334.83675 -334.83675 1.7165856e-09 3.3383216e-09 6.1844382e-09 -4.3730031e-09 -334.83675 0 Loop time of 27.2327 on 1 procs for 900 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 = -334.836198123 -334.836752546 -334.836752546 Force two-norm initial, final = 0.366589 1.09834e-11 Force max component initial, final = 0.287345 7.38138e-12 Final line search alpha, max atom move = 1 7.38138e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.242 | 25.242 | 25.242 | 0.0 | 92.69 Neigh | 0.48544 | 0.48544 | 0.48544 | 0.0 | 1.78 Comm | 0.33507 | 0.33507 | 0.33507 | 0.0 | 1.23 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0021381 | 0.0021381 | 0.0021381 | 0.0 | 0.01 Other | | 1.168 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46110 ave 46110 max 46110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46110 Ave neighs/atom = 397.5 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 : 1367995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367995 -334.85039 -334.85039 -14.341227 -155.54779 186.04996 -73.525851 -334.85039 0 1368000 -334.85047 -334.85047 -23.50972 -32.719986 -42.654793 4.8456176 -334.85047 0 1368100 -334.85049 -334.85049 -0.90843678 -1.3904936 1.8425722 -3.177389 -334.85049 0 1368200 -334.8505 -334.8505 -0.84850293 -0.7882009 -0.88494758 -0.87236032 -334.8505 0 1368300 -334.8505 -334.8505 -0.10344733 -0.16661462 -0.14843876 0.0047113995 -334.8505 0 1368400 -334.8505 -334.8505 -0.0030345673 0.011926018 0.025638367 -0.046668087 -334.8505 0 1368500 -334.8505 -334.8505 -0.0072133932 -0.0082683021 -0.0071179403 -0.0062539374 -334.8505 0 1368600 -334.8505 -334.8505 -0.0004118732 0.0025641389 -0.0026341241 -0.0011656344 -334.8505 0 1368700 -334.8505 -334.8505 -1.5624983e-06 -1.0353948e-05 -4.5494384e-06 1.0215891e-05 -334.8505 0 1368713 -334.8505 -334.8505 0.0003514174 0.00034024861 0.00035763016 0.00035637342 -334.8505 0 Loop time of 21.4173 on 1 procs for 718 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 = -334.850392632 -334.850495993 -334.850495993 Force two-norm initial, final = 0.304386 7.39824e-07 Force max component initial, final = 0.222089 4.26819e-07 Final line search alpha, max atom move = 1 4.26819e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.99 | 19.99 | 19.99 | 0.0 | 93.33 Neigh | 0.10652 | 0.10652 | 0.10652 | 0.0 | 0.50 Comm | 0.35509 | 0.35509 | 0.35509 | 0.0 | 1.66 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.022093 | 0.022093 | 0.022093 | 0.0 | 0.10 Other | | 0.9435 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 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 : 1368713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368713 -334.83625 -334.83625 13.184603 -252.99691 204.27859 88.27213 -334.83625 0 1368800 -334.8364 -334.8364 -2.809252 -2.9851483 -0.42750753 -5.0151001 -334.8364 0 1368900 -334.8364 -334.8364 0.24361521 1.3942881 -0.2100383 -0.4534042 -334.8364 0 1369000 -334.8364 -334.8364 0.16219453 0.047587397 -0.85049493 1.2894911 -334.8364 0 1369100 -334.8364 -334.8364 0.1149476 0.066607898 0.079593549 0.19864134 -334.8364 0 1369200 -334.8364 -334.8364 0.0042796867 0.0099960565 -0.022634101 0.025477105 -334.8364 0 1369300 -334.8364 -334.8364 0.0019237214 -0.0042983103 0.0059634541 0.0041060204 -334.8364 0 1369400 -334.8364 -334.8364 0.00013666496 0.00038330362 0.00063903064 -0.00061233936 -334.8364 0 1369500 -334.8364 -334.8364 -1.3621399e-09 -2.5943591e-08 3.9074878e-09 1.7949684e-08 -334.8364 0 1369600 -334.8364 -334.8364 1.0375109e-08 -2.8266854e-08 3.3157292e-08 2.6234889e-08 -334.8364 0 1369631 -334.8364 -334.8364 -1.2193577e-08 -1.9776548e-08 -7.889814e-09 -8.9143691e-09 -334.8364 0 Loop time of 27.3217 on 1 procs for 918 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 = -334.836254494 -334.836400683 -334.836400683 Force two-norm initial, final = 0.403854 3.02579e-11 Force max component initial, final = 0.301997 2.36133e-11 Final line search alpha, max atom move = 1 2.36133e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.294 | 25.294 | 25.294 | 0.0 | 92.58 Neigh | 0.13471 | 0.13471 | 0.13471 | 0.0 | 0.49 Comm | 0.49339 | 0.49339 | 0.49339 | 0.0 | 1.81 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.018837 | 0.018837 | 0.018837 | 0.0 | 0.07 Other | | 1.381 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46108 ave 46108 max 46108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46108 Ave neighs/atom = 397.483 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 : 1369631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369631 -334.79851 -334.79851 56.165296 -310.61476 219.83686 259.27378 -334.79851 0 1369700 -334.79907 -334.79907 -0.096627889 7.1021422 3.8047351 -11.196761 -334.79907 0 1369800 -334.79908 -334.79908 -1.0968887 -0.080149419 -3.381693 0.17117632 -334.79908 0 1369900 -334.79908 -334.79908 0.13658897 -1.0960759 -0.17938698 1.6852298 -334.79908 0 1370000 -334.79908 -334.79908 -0.035708719 0.20234237 0.31295688 -0.62242541 -334.79908 0 1370100 -334.79908 -334.79908 0.0016717163 -0.036491424 0.022029367 0.019477207 -334.79908 0 1370200 -334.79908 -334.79908 0.0010402957 0.00075069027 0.0010764727 0.0012937241 -334.79908 0 1370300 -334.79908 -334.79908 1.5526265e-06 1.911128e-06 3.1950178e-06 -4.4826632e-07 -334.79908 0 1370400 -334.79908 -334.79908 1.0021741e-06 2.948184e-06 -4.7690959e-06 4.827434e-06 -334.79908 0 1370442 -334.79908 -334.79908 -7.4707849e-08 -8.7929186e-08 -1.4921224e-07 1.301788e-08 -334.79908 0 Loop time of 24.5226 on 1 procs for 811 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 = -334.798512973 -334.799076194 -334.799076194 Force two-norm initial, final = 0.556456 2.08778e-10 Force max component initial, final = 0.370781 1.78088e-10 Final line search alpha, max atom move = 1 1.78088e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.066 | 22.066 | 22.066 | 0.0 | 89.98 Neigh | 0.83166 | 0.83166 | 0.83166 | 0.0 | 3.39 Comm | 0.50217 | 0.50217 | 0.50217 | 0.0 | 2.05 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.002053 | 0.002053 | 0.002053 | 0.0 | 0.01 Other | | 1.12 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46054 ave 46054 max 46054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46054 Ave neighs/atom = 397.017 Neighbor list builds = 61 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 : 1370442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370442 -334.74389 -334.74389 69.369325 -356.44069 215.75782 348.79085 -334.74389 0 1370500 -334.74488 -334.74488 1.07762 -5.1388268 -1.4252919 9.7969787 -334.74488 0 1370600 -334.74491 -334.74491 0.95355312 -0.25034864 2.3823795 0.72862855 -334.74491 0 1370700 -334.74491 -334.74491 0.033181268 0.093775791 0.051797378 -0.046029367 -334.74491 0 1370800 -334.74491 -334.74491 0.001835987 0.11798975 -0.067520432 -0.044961353 -334.74491 0 1370900 -334.74491 -334.74491 -3.1586566e-06 -0.00029842216 0.00011306655 0.00017587964 -334.74491 0 1371000 -334.74491 -334.74491 4.0538911e-07 2.0819388e-06 -4.0529722e-06 3.1872008e-06 -334.74491 0 1371100 -334.74491 -334.74491 -6.4887339e-09 9.8850892e-09 4.3223801e-08 -7.2575092e-08 -334.74491 0 1371200 -334.74491 -334.74491 -1.1837456e-10 -1.4429697e-09 -4.539747e-09 5.627593e-09 -334.74491 0 1371278 -334.74491 -334.74491 -1.068591e-09 -7.0087921e-10 1.0892576e-10 -2.6138196e-09 -334.74491 0 Loop time of 25.1031 on 1 procs for 836 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 = -334.743886142 -334.744908966 -334.744908966 Force two-norm initial, final = 0.660359 3.84374e-12 Force max component initial, final = 0.425517 3.11999e-12 Final line search alpha, max atom move = 1 3.11999e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.242 | 23.242 | 23.242 | 0.0 | 92.59 Neigh | 0.45757 | 0.45757 | 0.45757 | 0.0 | 1.82 Comm | 0.47474 | 0.47474 | 0.47474 | 0.0 | 1.89 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0019569 | 0.0019569 | 0.0019569 | 0.0 | 0.01 Other | | 0.9266 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46038 ave 46038 max 46038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46038 Ave neighs/atom = 396.879 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 : 1371278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371278 -334.79841 -334.79841 -72.110487 5.8197327 116.32034 -338.47153 -334.79841 0 1371300 -334.79915 -334.79915 3.1658372 14.017792 14.767124 -19.287404 -334.79915 0 1371400 -334.79931 -334.79931 -4.7500934 -12.402179 7.6933757 -9.5414766 -334.79931 0 1371500 -334.79931 -334.79931 -0.088524118 -0.2453204 0.025269687 -0.04552164 -334.79931 0 1371600 -334.79931 -334.79931 -0.015973675 -0.15556374 0.14457593 -0.036933222 -334.79931 0 1371700 -334.79931 -334.79931 -0.0017396099 -0.00062087181 -0.0034604679 -0.00113749 -334.79931 0 1371744 -334.79931 -334.79931 -0.0001956348 -0.00031034562 -8.3536574e-05 -0.00019302221 -334.79931 0 Loop time of 14.4313 on 1 procs for 466 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 = -334.798413933 -334.799309469 -334.799309469 Force two-norm initial, final = 0.443544 4.56978e-07 Force max component initial, final = 0.404105 3.70488e-07 Final line search alpha, max atom move = 1 3.70488e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.711 | 12.711 | 12.711 | 0.0 | 88.08 Neigh | 0.49979 | 0.49979 | 0.49979 | 0.0 | 3.46 Comm | 0.32123 | 0.32123 | 0.32123 | 0.0 | 2.23 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.058091 | 0.058091 | 0.058091 | 0.0 | 0.40 Other | | 0.8407 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46022 ave 46022 max 46022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46022 Ave neighs/atom = 396.741 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 : 1371744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371744 -334.74144 -334.74144 66.260741 -387.26073 226.21252 359.83043 -334.74144 0 1371800 -334.7425 -334.7425 13.990872 4.2432687 1.613617 36.11573 -334.7425 0 1371900 -334.74253 -334.74253 -0.88270865 -0.10535807 -1.2183948 -1.324373 -334.74253 0 1372000 -334.74253 -334.74253 -0.64381356 -1.7221481 -0.37352491 0.16423235 -334.74253 0 1372100 -334.74253 -334.74253 0.16237715 -1.2142906 1.5097624 0.19165964 -334.74253 0 1372200 -334.74253 -334.74253 -0.013614267 -0.017299697 -0.0092613099 -0.014281795 -334.74253 0 1372246 -334.74253 -334.74253 0.0053788193 0.008755487 0.0038712474 0.0035097235 -334.74253 0 Loop time of 15.4256 on 1 procs for 502 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 = -334.741435525 -334.742531894 -334.742531894 Force two-norm initial, final = 0.698332 1.3075e-05 Force max component initial, final = 0.462307 1.0457e-05 Final line search alpha, max atom move = 1 1.0457e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.118 | 14.118 | 14.118 | 0.0 | 91.52 Neigh | 0.35749 | 0.35749 | 0.35749 | 0.0 | 2.32 Comm | 0.20783 | 0.20783 | 0.20783 | 0.0 | 1.35 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.01 Other | | 0.7413 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45826 ave 45826 max 45826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45826 Ave neighs/atom = 395.052 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 : 1372246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372246 -334.68024 -334.68024 81.007641 -358.5022 206.91299 394.61214 -334.68024 0 1372300 -334.68143 -334.68143 -5.019659 32.112118 23.145464 -70.316559 -334.68143 0 1372400 -334.68147 -334.68147 0.63664139 0.69245765 -0.035341832 1.2528084 -334.68147 0 1372500 -334.68147 -334.68147 0.45003958 0.64476153 -0.093818894 0.79917611 -334.68147 0 1372600 -334.68147 -334.68147 -0.22224506 -0.27490244 -0.18395167 -0.20788106 -334.68147 0 1372700 -334.68147 -334.68147 0.076965443 0.091164245 0.01957147 0.12016061 -334.68147 0 1372800 -334.68147 -334.68147 0.012881956 0.018310097 0.0069046393 0.013431131 -334.68147 0 1372900 -334.68147 -334.68147 0.0033427697 0.0042402488 0.0017088112 0.0040792489 -334.68147 0 1373000 -334.68147 -334.68147 0.0013254123 0.00044743374 0.0022811286 0.0012476745 -334.68147 0 1373065 -334.68147 -334.68147 -8.0859885e-07 -4.9343861e-06 -1.91103e-05 2.1618889e-05 -334.68147 0 Loop time of 24.353 on 1 procs for 819 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 = -334.680235395 -334.681468566 -334.681468566 Force two-norm initial, final = 0.696683 3.55242e-08 Force max component initial, final = 0.471128 2.58076e-08 Final line search alpha, max atom move = 1 2.58076e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.717 | 22.717 | 22.717 | 0.0 | 93.28 Neigh | 0.43122 | 0.43122 | 0.43122 | 0.0 | 1.77 Comm | 0.2266 | 0.2266 | 0.2266 | 0.0 | 0.93 Output | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.00 Modify | 0.022517 | 0.022517 | 0.022517 | 0.0 | 0.09 Other | | 0.9543 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45819 ave 45819 max 45819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45819 Ave neighs/atom = 394.991 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 : 1373065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373065 -334.62129 -334.62129 80.68082 -326.77786 184.69844 384.12188 -334.62129 0 1373100 -334.62236 -334.62236 -3.6575709 7.783833 -7.8155781 -10.940968 -334.62236 0 1373200 -334.62242 -334.62242 -3.6167365 4.4957782 -7.2335667 -8.1124209 -334.62242 0 1373300 -334.62242 -334.62242 0.25143228 3.1115838 0.23982687 -2.5971139 -334.62242 0 1373400 -334.62242 -334.62242 -0.018090353 0.32239997 -0.4886219 0.11195088 -334.62242 0 1373500 -334.62242 -334.62242 -0.16356694 -0.39080233 0.00064812359 -0.1005466 -334.62242 0 1373557 -334.62242 -334.62242 0.0083348183 0.010373744 0.0055522741 0.0090784367 -334.62242 0 Loop time of 14.7708 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.621286129 -334.622420049 -334.622420049 Force two-norm initial, final = 0.655123 2.8412e-05 Force max component initial, final = 0.458657 1.23916e-05 Final line search alpha, max atom move = 1 1.23916e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.182 | 13.182 | 13.182 | 0.0 | 89.25 Neigh | 0.61684 | 0.61684 | 0.61684 | 0.0 | 4.18 Comm | 0.20719 | 0.20719 | 0.20719 | 0.0 | 1.40 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.01 Other | | 0.7631 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45807 ave 45807 max 45807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45807 Ave neighs/atom = 394.888 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 : 1373557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373557 -334.56962 -334.56962 65.118416 -291.02663 149.78325 336.59863 -334.56962 0 1373600 -334.57045 -334.57045 -6.2431286 -12.550149 6.8103589 -12.989596 -334.57045 0 1373700 -334.57048 -334.57048 -2.2329623 -3.865444 -0.42100194 -2.412441 -334.57048 0 1373800 -334.57048 -334.57048 0.062180104 -0.0033288279 0.032826092 0.15704305 -334.57048 0 1373900 -334.57048 -334.57048 0.00061198809 0.002712562 0.0038520285 -0.0047286262 -334.57048 0 1374000 -334.57048 -334.57048 7.0277963e-09 5.7095451e-07 4.6993453e-07 -1.0198057e-06 -334.57048 0 1374008 -334.57048 -334.57048 4.7691472e-08 1.8144717e-07 -1.0851745e-07 7.0144694e-08 -334.57048 0 Loop time of 13.035 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 = -334.569622884 -334.570482927 -334.570482927 Force two-norm initial, final = 0.572771 1.45214e-09 Force max component initial, final = 0.401959 3.80627e-10 Final line search alpha, max atom move = 1 3.80627e-10 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.813 | 11.813 | 11.813 | 0.0 | 90.62 Neigh | 0.34774 | 0.34774 | 0.34774 | 0.0 | 2.67 Comm | 0.21492 | 0.21492 | 0.21492 | 0.0 | 1.65 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.021358 | 0.021358 | 0.021358 | 0.0 | 0.16 Other | | 0.6381 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45794 ave 45794 max 45794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45794 Ave neighs/atom = 394.776 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374008 -334.52892 -334.52892 46.427093 -230.96093 108.72676 261.51545 -334.52892 0 1374100 -334.52944 -334.52944 1.573671 4.1941376 1.5929664 -1.0660911 -334.52944 0 1374200 -334.52944 -334.52944 0.22755925 0.93292479 0.40763145 -0.65787849 -334.52944 0 1374300 -334.52944 -334.52944 0.27021091 1.0573258 -0.27838341 0.031690304 -334.52944 0 1374400 -334.52944 -334.52944 0.012721147 0.09377721 -0.063691307 0.0080775369 -334.52944 0 1374500 -334.52944 -334.52944 0.0022985924 0.003282286 -0.00050551066 0.0041190018 -334.52944 0 1374600 -334.52944 -334.52944 1.8527658e-05 0.00010433001 -0.00011235767 6.3610627e-05 -334.52944 0 1374658 -334.52944 -334.52944 9.6533803e-06 5.1849728e-05 -4.5829043e-05 2.2939456e-05 -334.52944 0 Loop time of 18.8475 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 = -334.528922539 -334.52944492 -334.52944492 Force two-norm initial, final = 0.445994 8.77696e-08 Force max component initial, final = 0.312327 6.19398e-08 Final line search alpha, max atom move = 1 6.19398e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.535 | 17.535 | 17.535 | 0.0 | 93.03 Neigh | 0.37648 | 0.37648 | 0.37648 | 0.0 | 2.00 Comm | 0.24749 | 0.24749 | 0.24749 | 0.0 | 1.31 Output | 0.016587 | 0.016587 | 0.016587 | 0.0 | 0.09 Modify | 0.0014575 | 0.0014575 | 0.0014575 | 0.0 | 0.01 Other | | 0.6709 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45590 ave 45590 max 45590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45590 Ave neighs/atom = 393.017 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374658 -334.50202 -334.50202 16.707991 -163.96614 71.119058 142.97106 -334.50202 0 1374700 -334.50222 -334.50222 5.8277836 12.854245 -0.40322718 5.032333 -334.50222 0 1374800 -334.50223 -334.50223 0.084514499 0.18673959 -0.041519137 0.10832304 -334.50223 0 1374900 -334.50223 -334.50223 -0.055422085 -0.25572501 0.1722185 -0.082759744 -334.50223 0 1375000 -334.50223 -334.50223 -0.023668717 -0.021381059 -0.037796943 -0.01182815 -334.50223 0 1375100 -334.50223 -334.50223 -1.5322538e-05 -1.628563e-05 -3.2503305e-05 2.8213211e-06 -334.50223 0 1375200 -334.50223 -334.50223 3.7009119e-08 1.345372e-07 -4.7730191e-08 2.4220351e-08 -334.50223 0 1375210 -334.50223 -334.50223 1.5092602e-08 3.2133816e-09 2.9849902e-08 1.2214524e-08 -334.50223 0 Loop time of 15.7053 on 1 procs for 552 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 = -334.502016014 -334.50222733 -334.50222733 Force two-norm initial, final = 0.279872 5.01693e-11 Force max component initial, final = 0.195838 3.56506e-11 Final line search alpha, max atom move = 1 3.56506e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.166 | 14.166 | 14.166 | 0.0 | 90.20 Neigh | 0.38254 | 0.38254 | 0.38254 | 0.0 | 2.44 Comm | 0.28694 | 0.28694 | 0.28694 | 0.0 | 1.83 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.01 Other | | 0.8686 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45570 ave 45570 max 45570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45570 Ave neighs/atom = 392.845 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 : 1375210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375210 -334.49067 -334.49067 13.530885 -68.252829 24.645094 84.200388 -334.49067 0 1375300 -334.49071 -334.49071 -0.58445965 0.93915964 -0.031164395 -2.6613742 -334.49071 0 1375400 -334.49071 -334.49071 -0.24573339 -1.0157581 0.32107498 -0.042517028 -334.49071 0 1375500 -334.49071 -334.49071 -0.11235152 -0.020290063 -0.26180112 -0.054963377 -334.49071 0 1375600 -334.49071 -334.49071 -0.044333519 -0.014945405 -0.073104168 -0.044950986 -334.49071 0 1375686 -334.49071 -334.49071 -0.00016625439 0.00010271248 6.7176713e-05 -0.00066865237 -334.49071 0 Loop time of 13.3511 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.490666822 -334.490714127 -334.490714127 Force two-norm initial, final = 0.135498 9.28619e-07 Force max component initial, final = 0.10057 7.98625e-07 Final line search alpha, max atom move = 1 7.98625e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.566 | 12.566 | 12.566 | 0.0 | 94.12 Neigh | 0.04968 | 0.04968 | 0.04968 | 0.0 | 0.37 Comm | 0.25787 | 0.25787 | 0.25787 | 0.0 | 1.93 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.01 Other | | 0.4761 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45614 ave 45614 max 45614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45614 Ave neighs/atom = 393.224 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 : 1375686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375686 -334.49541 -334.49541 -14.033153 16.554875 -11.60093 -47.053403 -334.49541 0 1375700 -334.49542 -334.49542 4.3370847 -5.1470187 1.9291274 16.229145 -334.49542 0 1375800 -334.49542 -334.49542 -0.36365282 -0.37158414 -0.2324759 -0.48689843 -334.49542 0 1375900 -334.49542 -334.49542 0.16165061 0.1753582 0.082443304 0.22715033 -334.49542 0 1376000 -334.49542 -334.49542 0.029874841 0.010302639 0.038261787 0.041060097 -334.49542 0 1376024 -334.49542 -334.49542 -0.00027784682 -0.00094396249 -0.021033858 0.02114428 -334.49542 0 Loop time of 9.63642 on 1 procs for 338 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.495410477 -334.495424742 -334.495424742 Force two-norm initial, final = 0.0629752 3.82069e-05 Force max component initial, final = 0.0562025 2.52557e-05 Final line search alpha, max atom move = 1 2.52557e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9582 | 8.9582 | 8.9582 | 0.0 | 92.96 Neigh | 0.14285 | 0.14285 | 0.14285 | 0.0 | 1.48 Comm | 0.12974 | 0.12974 | 0.12974 | 0.0 | 1.35 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.01 Other | | 0.4046 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45618 ave 45618 max 45618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45618 Ave neighs/atom = 393.259 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 : 1376024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376024 -334.516 -334.516 -27.482694 105.99577 -60.230569 -128.21328 -334.516 0 1376100 -334.51614 -334.51614 -0.27041776 0.013922194 0.085282381 -0.91045787 -334.51614 0 1376200 -334.51614 -334.51614 0.26636883 -0.27374506 0.65360098 0.41925056 -334.51614 0 1376300 -334.51614 -334.51614 -0.44802373 -0.4666357 0.027910668 -0.90534615 -334.51614 0 1376400 -334.51614 -334.51614 0.25490872 0.22855596 0.26269504 0.27347517 -334.51614 0 1376457 -334.51614 -334.51614 0.0067309148 0.009717821 0.0094763993 0.00099852413 -334.51614 0 Loop time of 12.4574 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.515999936 -334.516139266 -334.516139266 Force two-norm initial, final = 0.216509 2.952e-05 Force max component initial, final = 0.15314 1.16056e-05 Final line search alpha, max atom move = 1 1.16056e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.379 | 11.379 | 11.379 | 0.0 | 91.34 Neigh | 0.29132 | 0.29132 | 0.29132 | 0.0 | 2.34 Comm | 0.18844 | 0.18844 | 0.18844 | 0.0 | 1.51 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.01 Other | | 0.5976 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45654 ave 45654 max 45654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45654 Ave neighs/atom = 393.569 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 : 1376457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376457 -334.55117 -334.55117 -45.857163 183.09033 -95.436236 -225.22558 -334.55117 0 1376500 -334.55153 -334.55153 -4.3533661 -8.0367839 -3.5778125 -1.445502 -334.55153 0 1376600 -334.55156 -334.55156 0.015839728 0.53660741 0.31714476 -0.80623298 -334.55156 0 1376700 -334.55156 -334.55156 -0.45156147 -0.53095209 -0.83921523 0.015482904 -334.55156 0 1376800 -334.55156 -334.55156 0.52420392 0.32443309 0.80424455 0.44393412 -334.55156 0 1376900 -334.55156 -334.55156 0.011427424 0.026805795 0.0072801266 0.00019634976 -334.55156 0 1376943 -334.55156 -334.55156 -0.0067525802 -0.0019394273 -0.015476651 -0.0028416628 -334.55156 0 Loop time of 14.1352 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 = -334.551167592 -334.551559984 -334.551559984 Force two-norm initial, final = 0.373319 2.33354e-05 Force max component initial, final = 0.269001 1.8485e-05 Final line search alpha, max atom move = 1 1.8485e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.88 | 12.88 | 12.88 | 0.0 | 91.12 Neigh | 0.43255 | 0.43255 | 0.43255 | 0.0 | 3.06 Comm | 0.21871 | 0.21871 | 0.21871 | 0.0 | 1.55 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.01 Other | | 0.6022 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45876 ave 45876 max 45876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45876 Ave neighs/atom = 395.483 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 : 1376943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376943 -334.59842 -334.59842 -58.666114 256.90768 -132.39387 -300.51215 -334.59842 0 1377000 -334.5991 -334.5991 -18.063749 -5.6576034 -28.064854 -20.468788 -334.5991 0 1377100 -334.59912 -334.59912 1.310397 2.9124124 2.9430489 -1.9242702 -334.59912 0 1377200 -334.59913 -334.59913 0.51090043 0.83921402 -0.8501459 1.5436332 -334.59913 0 1377300 -334.59913 -334.59913 0.0054805413 -0.038397455 0.018533902 0.036305177 -334.59913 0 1377400 -334.59913 -334.59913 -0.0021977684 -0.0033488523 -0.00084660634 -0.0023978465 -334.59913 0 1377420 -334.59913 -334.59913 0.00072601775 0.00096328581 0.00062638706 0.00058838037 -334.59913 0 Loop time of 13.7281 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 = -334.598417208 -334.599127142 -334.599127142 Force two-norm initial, final = 0.508902 1.61245e-06 Force max component initial, final = 0.358895 1.15008e-06 Final line search alpha, max atom move = 1 1.15008e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.498 | 12.498 | 12.498 | 0.0 | 91.04 Neigh | 0.40353 | 0.40353 | 0.40353 | 0.0 | 2.94 Comm | 0.25469 | 0.25469 | 0.25469 | 0.0 | 1.86 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.01 Other | | 0.5702 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45916 ave 45916 max 45916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45916 Ave neighs/atom = 395.828 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 : 1377420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377420 -334.65449 -334.65449 -62.099693 321.96628 -163.05953 -345.20584 -334.65449 0 1377500 -334.65547 -334.65547 -0.80495088 0.77868021 -1.477227 -1.7163059 -334.65547 0 1377600 -334.65548 -334.65548 -0.32464792 2.0104158 -1.5177184 -1.4666412 -334.65548 0 1377700 -334.65548 -334.65548 0.59334634 -0.15368588 0.75525407 1.1784708 -334.65548 0 1377800 -334.65548 -334.65548 0.0008065606 0.00365714 0.0060666239 -0.0073040822 -334.65548 0 1377856 -334.65548 -334.65548 9.3035117e-06 -0.00025792445 0.00060577262 -0.00031993764 -334.65548 0 Loop time of 12.6948 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 = -334.654487315 -334.655475511 -334.655475511 Force two-norm initial, final = 0.609046 7.37774e-06 Force max component initial, final = 0.412235 1.89526e-06 Final line search alpha, max atom move = 1 1.89526e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.419 | 11.419 | 11.419 | 0.0 | 89.95 Neigh | 0.42888 | 0.42888 | 0.42888 | 0.0 | 3.38 Comm | 0.29663 | 0.29663 | 0.29663 | 0.0 | 2.34 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.01 Other | | 0.5487 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45926 ave 45926 max 45926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45926 Ave neighs/atom = 395.914 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 : 1377856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377856 -334.71496 -334.71496 -75.665199 343.26407 -192.50367 -377.75599 -334.71496 0 1377900 -334.71606 -334.71606 -8.874741 14.128349 -26.911738 -13.840834 -334.71606 0 1378000 -334.71614 -334.71614 1.7932937 2.6463081 2.1376088 0.59596414 -334.71614 0 1378100 -334.71614 -334.71614 0.26944548 0.031969725 0.2327575 0.54360923 -334.71614 0 1378200 -334.71614 -334.71614 0.024619432 0.17305465 0.05508527 -0.15428162 -334.71614 0 1378300 -334.71614 -334.71614 -0.00018415112 -0.048221549 0.036809154 0.010859942 -334.71614 0 1378400 -334.71614 -334.71614 -0.0062491227 0.008417944 -0.017744357 -0.0094209552 -334.71614 0 1378462 -334.71614 -334.71614 -0.00076992061 0.00099966377 -0.0029553845 -0.0003540411 -334.71614 0 Loop time of 17.8521 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 = -334.714964141 -334.716139066 -334.716139066 Force two-norm initial, final = 0.664801 3.81134e-06 Force max component initial, final = 0.451062 3.52917e-06 Final line search alpha, max atom move = 1 3.52917e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.747 | 15.747 | 15.747 | 0.0 | 88.21 Neigh | 0.82284 | 0.82284 | 0.82284 | 0.0 | 4.61 Comm | 0.39467 | 0.39467 | 0.39467 | 0.0 | 2.21 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0014124 | 0.0014124 | 0.0014124 | 0.0 | 0.01 Other | | 0.886 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45966 ave 45966 max 45966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45966 Ave neighs/atom = 396.259 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 : 1378462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378462 -334.7742 -334.7742 -66.847949 373.27675 -216.01528 -357.80532 -334.7742 0 1378500 -334.77527 -334.77527 4.1166215 -23.05825 -25.34797 60.756084 -334.77527 0 1378600 -334.77533 -334.77533 -2.3887199 -2.7134982 -1.710605 -2.7420566 -334.77533 0 1378700 -334.77533 -334.77533 0.21810567 0.26355345 0.4579579 -0.06719433 -334.77533 0 1378800 -334.77533 -334.77533 -0.039806235 -0.039022277 -0.0061158719 -0.074280557 -334.77533 0 1378900 -334.77533 -334.77533 0.0080026054 -0.031842643 -0.036555423 0.092405883 -334.77533 0 1378955 -334.77533 -334.77533 -0.000197347 -0.002869551 0.0019440511 0.0003334589 -334.77533 0 Loop time of 14.4131 on 1 procs for 493 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 = -334.774197452 -334.775326873 -334.775326873 Force two-norm initial, final = 0.681365 4.35994e-06 Force max component initial, final = 0.445663 3.42447e-06 Final line search alpha, max atom move = 1 3.42447e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.77 | 12.77 | 12.77 | 0.0 | 88.60 Neigh | 0.6703 | 0.6703 | 0.6703 | 0.0 | 4.65 Comm | 0.2608 | 0.2608 | 0.2608 | 0.0 | 1.81 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0013473 | 0.0013473 | 0.0013473 | 0.0 | 0.01 Other | | 0.71 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46163 ave 46163 max 46163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46163 Ave neighs/atom = 397.957 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378955 -334.8252 -334.8252 -63.128608 368.8493 -240.16186 -318.07327 -334.8252 0 1379000 -334.82606 -334.82606 -28.946193 -16.816355 -28.792296 -41.229929 -334.82606 0 1379100 -334.8261 -334.8261 -0.65089978 -0.0062550821 -0.49822005 -1.4482242 -334.8261 0 1379200 -334.8261 -334.8261 -0.19162723 -0.19525072 -0.12424807 -0.25538289 -334.8261 0 1379300 -334.8261 -334.8261 0.03616962 0.027062128 0.042032658 0.039414075 -334.8261 0 1379388 -334.8261 -334.8261 0.00056113171 0.0028632737 0.0018074513 -0.0029873299 -334.8261 0 Loop time of 12.9218 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.825195165 -334.826102206 -334.826102206 Force two-norm initial, final = 0.657821 5.80995e-06 Force max component initial, final = 0.440334 3.56669e-06 Final line search alpha, max atom move = 1 3.56669e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.478 | 11.478 | 11.478 | 0.0 | 88.82 Neigh | 0.5555 | 0.5555 | 0.5555 | 0.0 | 4.30 Comm | 0.14859 | 0.14859 | 0.14859 | 0.0 | 1.15 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.01 Other | | 0.7388 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46195 ave 46195 max 46195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46195 Ave neighs/atom = 398.233 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 : 1379388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379388 -334.86067 -334.86067 -43.746773 338.35743 -247.53169 -222.06607 -334.86067 0 1379400 -334.86108 -334.86108 1.5710003 -10.105767 -0.27688997 15.095658 -334.86108 0 1379500 -334.86116 -334.86116 -2.7693759 -1.8460119 -6.4238809 -0.03823502 -334.86116 0 1379600 -334.86117 -334.86117 -1.5004297 0.49409159 -1.2312252 -3.7641556 -334.86117 0 1379700 -334.86117 -334.86117 -1.4394457 -1.5663448 -2.2163938 -0.5355986 -334.86117 0 1379800 -334.86118 -334.86118 0.93435502 -0.26557158 1.4525717 1.616065 -334.86118 0 1379900 -334.86118 -334.86118 -0.22140745 0.078325429 -0.33579355 -0.40675422 -334.86118 0 1380000 -334.86118 -334.86118 0.10264575 0.073989317 0.10006881 0.13387911 -334.86118 0 1380100 -334.86118 -334.86118 0.0045930878 0.03752851 -0.025173091 0.0014238452 -334.86118 0 1380200 -334.86118 -334.86118 -6.0619545e-06 -8.7023358e-06 -1.9838447e-05 1.035492e-05 -334.86118 0 1380206 -334.86118 -334.86118 -4.0092352e-05 8.6859097e-05 -0.00013947959 -6.7656568e-05 -334.86118 0 Loop time of 23.3991 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.860670494 -334.861176612 -334.861176612 Force two-norm initial, final = 0.571742 2.14049e-07 Force max component initial, final = 0.403895 1.66529e-07 Final line search alpha, max atom move = 1 1.66529e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.981 | 20.981 | 20.981 | 0.0 | 89.66 Neigh | 0.41793 | 0.41793 | 0.41793 | 0.0 | 1.79 Comm | 0.45522 | 0.45522 | 0.45522 | 0.0 | 1.95 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.0018718 | 0.0018718 | 0.0018718 | 0.0 | 0.01 Other | | 1.543 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46231 ave 46231 max 46231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46231 Ave neighs/atom = 398.543 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 : 1380206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380206 -334.87387 -334.87387 -21.913817 280.87089 -246.3242 -100.28814 -334.87387 0 1380300 -334.87403 -334.87403 1.6904752 -0.40255926 3.4080342 2.0659506 -334.87403 0 1380400 -334.87403 -334.87403 0.45875499 0.43603788 1.1741658 -0.23393873 -334.87403 0 1380500 -334.87403 -334.87403 -0.39186925 -0.35985081 -0.12970078 -0.68605615 -334.87403 0 1380600 -334.87403 -334.87403 -0.033152783 -0.035115005 -0.027596396 -0.036746947 -334.87403 0 1380700 -334.87403 -334.87403 6.0933892e-07 -7.2511092e-07 6.7884286e-06 -4.2353009e-06 -334.87403 0 1380796 -334.87403 -334.87403 -1.2069326e-06 -1.5756084e-06 -9.5250566e-08 -1.9499388e-06 -334.87403 0 Loop time of 16.7454 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 = -334.873872615 -334.874032087 -334.874032087 Force two-norm initial, final = 0.462895 3.01801e-09 Force max component initial, final = 0.335252 2.32756e-09 Final line search alpha, max atom move = 1 2.32756e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.352 | 15.352 | 15.352 | 0.0 | 91.68 Neigh | 0.1828 | 0.1828 | 0.1828 | 0.0 | 1.09 Comm | 0.28416 | 0.28416 | 0.28416 | 0.0 | 1.70 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 0.01 Other | | 0.9249 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46223 ave 46223 max 46223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46223 Ave neighs/atom = 398.474 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 : 1380796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380796 -334.85971 -334.85971 12.686932 196.05086 -236.17884 78.188786 -334.85971 0 1380800 -334.85979 -334.85979 4.195235 -77.976632 112.93972 -22.377387 -334.85979 0 1380900 -334.85983 -334.85983 -0.30022135 0.86726828 -2.1571779 0.3892456 -334.85983 0 1381000 -334.85983 -334.85983 0.46923597 0.14320064 -0.42249756 1.6870048 -334.85983 0 1381100 -334.85983 -334.85983 0.28962525 -0.65397177 0.62871555 0.89413196 -334.85983 0 1381200 -334.85983 -334.85983 0.027847778 -0.031331338 0.0095023784 0.10537229 -334.85983 0 1381300 -334.85983 -334.85983 0.042892068 0.026338531 0.050199074 0.052138598 -334.85983 0 1381400 -334.85983 -334.85983 -3.1710892e-05 0.00036271104 -0.00025827235 -0.00019957137 -334.85983 0 1381470 -334.85983 -334.85983 1.5915589e-06 1.3969074e-05 -1.5803075e-05 6.6086779e-06 -334.85983 0 Loop time of 19.0909 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.859708369 -334.859833817 -334.859833817 Force two-norm initial, final = 0.379726 5.24989e-08 Force max component initial, final = 0.281898 1.88669e-08 Final line search alpha, max atom move = 1 1.88669e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.202 | 17.202 | 17.202 | 0.0 | 90.10 Neigh | 0.093471 | 0.093471 | 0.093471 | 0.0 | 0.49 Comm | 0.4816 | 0.4816 | 0.4816 | 0.0 | 2.52 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.0015507 | 0.0015507 | 0.0015507 | 0.0 | 0.01 Other | | 1.312 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46213 ave 46213 max 46213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46213 Ave neighs/atom = 398.388 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 : 1381470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381470 -334.816 -334.816 44.872475 97.393778 -211.57476 248.79841 -334.816 0 1381500 -334.81656 -334.81656 -12.325648 -43.608869 9.9416437 -3.3097196 -334.81656 0 1381600 -334.8166 -334.8166 0.96190216 -2.792733 0.24750854 5.4309309 -334.8166 0 1381700 -334.81661 -334.81661 0.38703619 0.71527047 0.48541868 -0.039580589 -334.81661 0 1381800 -334.81661 -334.81661 0.041959501 -0.048037489 0.29821198 -0.12429599 -334.81661 0 1381900 -334.81661 -334.81661 -0.043270673 -0.019895547 0.011347782 -0.12126425 -334.81661 0 1382000 -334.81661 -334.81661 -0.00020319815 -0.00032032621 0.00017358556 -0.0004628538 -334.81661 0 1382019 -334.81661 -334.81661 1.946241e-05 -0.00012836356 0.00012322386 6.3526929e-05 -334.81661 0 Loop time of 15.7387 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 = -334.815996288 -334.816605252 -334.816605252 Force two-norm initial, final = 0.418587 4.7198e-07 Force max component initial, final = 0.296967 1.53214e-07 Final line search alpha, max atom move = 1 1.53214e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.471 | 14.471 | 14.471 | 0.0 | 91.94 Neigh | 0.4167 | 0.4167 | 0.4167 | 0.0 | 2.65 Comm | 0.33711 | 0.33711 | 0.33711 | 0.0 | 2.14 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.01 Other | | 0.5129 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46194 ave 46194 max 46194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46194 Ave neighs/atom = 398.224 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382019 -334.74371 -334.74371 73.701029 -18.460684 -187.01613 426.57991 -334.74371 0 1382100 -334.74525 -334.74525 -2.0483911 -6.0925903 -1.7275314 1.6749486 -334.74525 0 1382200 -334.74527 -334.74527 0.25565913 0.2432696 1.4973326 -0.97362485 -334.74527 0 1382300 -334.74527 -334.74527 0.40657884 0.52173255 0.70502522 -0.0070212485 -334.74527 0 1382400 -334.74527 -334.74527 0.017241435 0.052604037 -0.046476164 0.045596433 -334.74527 0 1382476 -334.74527 -334.74527 -0.011073568 0.049445597 -0.015746227 -0.066920073 -334.74527 0 Loop time of 13.5819 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.743713223 -334.745267697 -334.745267697 Force two-norm initial, final = 0.57961 0.000105226 Force max component initial, final = 0.509204 7.98685e-05 Final line search alpha, max atom move = 1 7.98685e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.094 | 12.094 | 12.094 | 0.0 | 89.05 Neigh | 0.57998 | 0.57998 | 0.57998 | 0.0 | 4.27 Comm | 0.30439 | 0.30439 | 0.30439 | 0.0 | 2.24 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.01 Other | | 0.6022 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46182 ave 46182 max 46182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46182 Ave neighs/atom = 398.121 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 : 1382476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382476 -334.6473 -334.6473 113.60214 -110.0115 -147.23613 598.05405 -334.6473 0 1382500 -334.64986 -334.64986 -29.635789 67.481448 -56.06976 -100.31906 -334.64986 0 1382600 -334.65011 -334.65011 -4.2084181 -8.5592784 -1.5226012 -2.5433747 -334.65011 0 1382700 -334.65011 -334.65011 0.72266064 0.63316723 1.3271063 0.20770837 -334.65011 0 1382800 -334.65011 -334.65011 0.17404299 0.84573903 -0.67276904 0.34915899 -334.65011 0 1382900 -334.65011 -334.65011 -0.19271447 -0.006341993 -0.12055402 -0.4512474 -334.65011 0 1383000 -334.65011 -334.65011 0.0069952703 0.010435305 0.016451196 -0.0059006902 -334.65011 0 1383100 -334.65011 -334.65011 0.0010299612 0.0016531907 0.00077594661 0.00066074621 -334.65011 0 1383200 -334.65011 -334.65011 3.0053422e-06 -1.982578e-05 2.4941872e-05 3.8999349e-06 -334.65011 0 1383300 -334.65011 -334.65011 1.8082057e-08 5.9224538e-07 5.6762468e-08 -5.9476168e-07 -334.65011 0 1383400 -334.65011 -334.65011 2.3212298e-09 2.4507274e-09 6.2244419e-09 -1.7114798e-09 -334.65011 0 Loop time of 26.4733 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 = -334.647299053 -334.650113924 -334.650113924 Force two-norm initial, final = 0.778341 1.08397e-11 Force max component initial, final = 0.713972 7.43269e-12 Final line search alpha, max atom move = 1 7.43269e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.185 | 24.185 | 24.185 | 0.0 | 91.35 Neigh | 0.70005 | 0.70005 | 0.70005 | 0.0 | 2.64 Comm | 0.48675 | 0.48675 | 0.48675 | 0.0 | 1.84 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.0019319 | 0.0019319 | 0.0019319 | 0.0 | 0.01 Other | | 1.1 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46157 ave 46157 max 46157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46157 Ave neighs/atom = 397.905 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 : 1383400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383400 -334.53362 -334.53362 144.32825 -188.44391 -111.10899 732.53765 -334.53362 0 1383500 -334.53762 -334.53762 -1.6367359 1.243434 -2.3559066 -3.7977352 -334.53762 0 1383600 -334.53764 -334.53764 -0.073019101 -0.28508061 -0.99728081 1.0633041 -334.53764 0 1383700 -334.53764 -334.53764 -0.0011451305 -1.4908027 0.31678098 1.1705863 -334.53764 0 1383800 -334.53764 -334.53764 -0.016764544 -0.034733666 -0.017091873 0.0015319064 -334.53764 0 1383900 -334.53764 -334.53764 -0.054789687 -0.04356315 -0.046159031 -0.074646879 -334.53764 0 1384000 -334.53764 -334.53764 -0.0099082398 -0.013036927 -0.013757889 -0.0029299039 -334.53764 0 1384100 -334.53764 -334.53764 0.0038981205 -0.00060549796 0.0037582502 0.0085416093 -334.53764 0 1384130 -334.53764 -334.53764 0.00035333832 0.00055570979 0.00010973608 0.00039456909 -334.53764 0 Loop time of 21.1463 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 = -334.533620357 -334.537640055 -334.537640055 Force two-norm initial, final = 0.949562 6.51141e-06 Force max component initial, final = 0.874676 1.62767e-06 Final line search alpha, max atom move = 1 1.62767e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.421 | 19.421 | 19.421 | 0.0 | 91.84 Neigh | 0.53426 | 0.53426 | 0.53426 | 0.0 | 2.53 Comm | 0.34964 | 0.34964 | 0.34964 | 0.0 | 1.65 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.01 Other | | 0.84 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46111 ave 46111 max 46111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46111 Ave neighs/atom = 397.509 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 : 1384130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384130 -334.41052 -334.41052 160.4596 -257.35508 -84.384597 823.11849 -334.41052 0 1384200 -334.41519 -334.41519 -29.397588 -39.908489 -41.980805 -6.3034708 -334.41519 0 1384300 -334.4153 -334.4153 1.8584678 0.53939766 5.6620842 -0.62607844 -334.4153 0 1384400 -334.41531 -334.41531 -0.069576294 1.3542654 -0.43347629 -1.129518 -334.41531 0 1384500 -334.41531 -334.41531 -0.008765856 0.019017232 -0.025897809 -0.019416991 -334.41531 0 1384565 -334.41531 -334.41531 0.0054817872 0.01075618 -0.0050238569 0.010713039 -334.41531 0 Loop time of 13.1373 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 = -334.410521464 -334.415309675 -334.415309675 Force two-norm initial, final = 1.07388 3.81148e-05 Force max component initial, final = 0.983065 1.28529e-05 Final line search alpha, max atom move = 1 1.28529e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.523 | 11.523 | 11.523 | 0.0 | 87.72 Neigh | 0.90213 | 0.90213 | 0.90213 | 0.0 | 6.87 Comm | 0.21904 | 0.21904 | 0.21904 | 0.0 | 1.67 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.01 Other | | 0.4915 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46286 ave 46286 max 46286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46286 Ave neighs/atom = 399.017 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384565 -334.28537 -334.28537 167.01257 -294.99207 -59.816328 855.84609 -334.28537 0 1384600 -334.29003 -334.29003 0.66759731 20.459278 -10.085102 -8.371384 -334.29003 0 1384700 -334.2903 -334.2903 -4.0111139 -0.054648811 -7.340407 -4.6382858 -334.2903 0 1384800 -334.29031 -334.29031 -2.4790682 -3.0823854 3.3899077 -7.7447269 -334.29031 0 1384900 -334.29033 -334.29033 0.026286373 -0.29501429 2.5705363 -2.1966629 -334.29033 0 1385000 -334.29033 -334.29033 0.0084269324 0.0092717797 0.0092751243 0.0067338932 -334.29033 0 1385091 -334.29033 -334.29033 -0.00016135898 0.0013946863 -0.0020657921 0.00018702886 -334.29033 0 Loop time of 15.424 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.285374764 -334.290325929 -334.290325929 Force two-norm initial, final = 1.12316 3.02954e-06 Force max component initial, final = 1.02242 2.4684e-06 Final line search alpha, max atom move = 1 2.4684e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.795 | 13.795 | 13.795 | 0.0 | 89.44 Neigh | 0.59447 | 0.59447 | 0.59447 | 0.0 | 3.85 Comm | 0.2482 | 0.2482 | 0.2482 | 0.0 | 1.61 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.01 Other | | 0.7853 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46258 ave 46258 max 46258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46258 Ave neighs/atom = 398.776 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385091 -334.16462 -334.16462 171.22362 -299.84562 -33.199123 846.71559 -334.16462 0 1385100 -334.1682 -334.1682 -30.024278 10.269562 -170.32413 69.981733 -334.1682 0 1385200 -334.16928 -334.16928 -1.2319152 -20.654628 -3.3189049 20.277788 -334.16928 0 1385300 -334.16931 -334.16931 0.36250724 0.91951194 0.25423443 -0.086224646 -334.16931 0 1385400 -334.16931 -334.16931 0.14496919 -0.090827944 0.3154629 0.21027262 -334.16931 0 1385469 -334.16931 -334.16931 -0.0031475987 -0.02395543 0.04142 -0.026907366 -334.16931 0 Loop time of 11.439 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.16462105 -334.169310754 -334.169310754 Force two-norm initial, final = 1.11193 7.3224e-05 Force max component initial, final = 1.01179 4.95055e-05 Final line search alpha, max atom move = 1 4.95055e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.009 | 10.009 | 10.009 | 0.0 | 87.50 Neigh | 0.7972 | 0.7972 | 0.7972 | 0.0 | 6.97 Comm | 0.11641 | 0.11641 | 0.11641 | 0.0 | 1.02 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.01 Other | | 0.5154 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46196 ave 46196 max 46196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46196 Ave neighs/atom = 398.241 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 : 1385469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385469 -334.05339 -334.05339 154.6161 -312.48429 -20.749782 797.08238 -334.05339 0 1385500 -334.05704 -334.05704 -42.591985 -49.889019 -41.292769 -36.594166 -334.05704 0 1385600 -334.05741 -334.05741 -10.557041 -16.202657 -12.800041 -2.6684236 -334.05741 0 1385700 -334.05741 -334.05741 -0.14330136 -0.11220375 -0.27230942 -0.045390897 -334.05741 0 1385800 -334.05741 -334.05741 -0.29772799 -0.26158554 -0.44637825 -0.18522019 -334.05741 0 1385900 -334.05741 -334.05741 0.00036027923 -0.0011385439 -0.0027480492 0.0049674307 -334.05741 0 1386000 -334.05741 -334.05741 -2.9345947e-05 -2.4256807e-05 1.1494962e-05 -7.5275995e-05 -334.05741 0 1386100 -334.05741 -334.05741 4.1205098e-07 6.0028479e-07 2.876267e-07 3.4824146e-07 -334.05741 0 1386123 -334.05741 -334.05741 4.1364326e-06 3.45844e-06 2.5211954e-06 6.4296623e-06 -334.05741 0 Loop time of 18.9286 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.053393992 -334.057412637 -334.057412637 Force two-norm initial, final = 1.05787 9.27269e-09 Force max component initial, final = 0.95275 7.68413e-09 Final line search alpha, max atom move = 1 7.68413e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.983 | 16.983 | 16.983 | 0.0 | 89.72 Neigh | 0.50547 | 0.50547 | 0.50547 | 0.0 | 2.67 Comm | 0.31425 | 0.31425 | 0.31425 | 0.0 | 1.66 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.01 Other | | 1.124 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46117 ave 46117 max 46117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46117 Ave neighs/atom = 397.56 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 : 1386123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386123 -333.95534 -333.95534 137.94631 -282.09006 -16.732096 712.66109 -333.95534 0 1386200 -333.95846 -333.95846 -30.464336 -7.8972441 -41.300045 -42.195717 -333.95846 0 1386300 -333.9585 -333.9585 -0.92768337 -2.4183808 -0.68397744 0.31930808 -333.9585 0 1386400 -333.95851 -333.95851 -0.3659374 -0.56839578 -2.6922868 2.1628704 -333.95851 0 1386500 -333.95851 -333.95851 0.032077276 0.041216126 0.025721548 0.029294153 -333.95851 0 1386600 -333.95851 -333.95851 2.2232206e-05 2.2692168e-05 2.2747127e-05 2.1257324e-05 -333.95851 0 1386700 -333.95851 -333.95851 -5.5541201e-08 1.546842e-07 -2.0626829e-08 -3.0068097e-07 -333.95851 0 1386720 -333.95851 -333.95851 -7.946815e-08 -4.196095e-08 -6.3132632e-08 -1.3331087e-07 -333.95851 0 Loop time of 17.2508 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 = -333.955337573 -333.958508567 -333.958508567 Force two-norm initial, final = 0.946415 2.00931e-10 Force max component initial, final = 0.852062 1.59366e-10 Final line search alpha, max atom move = 1 1.59366e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.482 | 15.482 | 15.482 | 0.0 | 89.75 Neigh | 0.55844 | 0.55844 | 0.55844 | 0.0 | 3.24 Comm | 0.27324 | 0.27324 | 0.27324 | 0.0 | 1.58 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.033901 | 0.033901 | 0.033901 | 0.0 | 0.20 Other | | 0.903 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46081 ave 46081 max 46081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46081 Ave neighs/atom = 397.25 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 : 1386720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386720 -333.87336 -333.87336 106.66812 -248.53312 -13.183585 581.72107 -333.87336 0 1386800 -333.87551 -333.87551 2.1177854 2.5904136 1.8307781 1.9321644 -333.87551 0 1386900 -333.87552 -333.87552 -0.51183631 -0.11938583 0.17733015 -1.5934533 -333.87552 0 1387000 -333.87552 -333.87552 1.5374944 2.335196 2.7662928 -0.48900552 -333.87552 0 1387100 -333.87552 -333.87552 0.029317683 -0.059664708 0.17464579 -0.027028037 -333.87552 0 1387200 -333.87552 -333.87552 0.010223211 0.005400819 0.0070823573 0.018186458 -333.87552 0 1387300 -333.87552 -333.87552 0.0091888762 0.0077300923 0.01390265 0.0059338862 -333.87552 0 1387378 -333.87552 -333.87552 0.00038252782 0.00096910456 -0.0013371372 0.0015156161 -333.87552 0 Loop time of 18.7203 on 1 procs for 658 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.873359613 -333.875520167 -333.875520167 Force two-norm initial, final = 0.781945 2.74892e-06 Force max component initial, final = 0.695677 1.81232e-06 Final line search alpha, max atom move = 1 1.81232e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.91 | 16.91 | 16.91 | 0.0 | 90.33 Neigh | 0.40499 | 0.40499 | 0.40499 | 0.0 | 2.16 Comm | 0.3698 | 0.3698 | 0.3698 | 0.0 | 1.98 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0014501 | 0.0014501 | 0.0014501 | 0.0 | 0.01 Other | | 1.034 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46052 ave 46052 max 46052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46052 Ave neighs/atom = 397 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387378 -333.80927 -333.80927 93.066527 -194.23364 2.4834122 470.94981 -333.80927 0 1387400 -333.81048 -333.81048 8.9129868 -20.940391 20.844724 26.834628 -333.81048 0 1387500 -333.81061 -333.81061 1.2085467 -1.7241834 1.2694585 4.080365 -333.81061 0 1387600 -333.81062 -333.81062 -1.5235894 -2.8890263 0.61285182 -2.2945938 -333.81062 0 1387700 -333.81062 -333.81062 0.039885211 0.030123555 0.19993316 -0.11040109 -333.81062 0 1387800 -333.81062 -333.81062 0.056105913 0.034221144 0.069432043 0.064664551 -333.81062 0 1387900 -333.81062 -333.81062 5.4270767e-05 -5.8622788e-05 0.00027383302 -5.2397935e-05 -333.81062 0 1387937 -333.81062 -333.81062 -6.780913e-06 -2.4586468e-05 -2.1804543e-06 6.4241835e-06 -333.81062 0 Loop time of 16.1533 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 = -333.809265596 -333.810619923 -333.810619923 Force two-norm initial, final = 0.628713 4.91267e-08 Force max component initial, final = 0.563313 2.9417e-08 Final line search alpha, max atom move = 1 2.9417e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.626 | 14.626 | 14.626 | 0.0 | 90.54 Neigh | 0.38363 | 0.38363 | 0.38363 | 0.0 | 2.37 Comm | 0.36763 | 0.36763 | 0.36763 | 0.0 | 2.28 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.01 Other | | 0.7747 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46060 ave 46060 max 46060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46060 Ave neighs/atom = 397.069 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387937 -333.76458 -333.76458 61.992572 -145.0606 6.9938995 324.04442 -333.76458 0 1388000 -333.76522 -333.76522 -6.7022259 -9.2112101 2.4311379 -13.326605 -333.76522 0 1388100 -333.76523 -333.76523 0.1547748 -0.15967904 0.46846598 0.15553746 -333.76523 0 1388200 -333.76524 -333.76524 -0.053723098 0.13026558 -0.24824955 -0.043185331 -333.76524 0 1388300 -333.76524 -333.76524 -0.015462893 -0.01626651 -0.015155515 -0.014966654 -333.76524 0 1388400 -333.76524 -333.76524 0.00074093585 0.00086271325 0.00068326003 0.00067683427 -333.76524 0 1388500 -333.76524 -333.76524 3.040423e-06 7.0357068e-08 3.1807619e-06 5.87015e-06 -333.76524 0 1388600 -333.76524 -333.76524 6.5260172e-08 8.1796517e-08 9.4516949e-08 1.9467051e-08 -333.76524 0 1388657 -333.76524 -333.76524 2.0909909e-08 4.4571524e-08 -3.7102684e-09 2.1868471e-08 -333.76524 0 Loop time of 20.4334 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 = -333.764577002 -333.765235433 -333.765235433 Force two-norm initial, final = 0.438319 6.08185e-11 Force max component initial, final = 0.387659 5.33326e-11 Final line search alpha, max atom move = 1 5.33326e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.697 | 18.697 | 18.697 | 0.0 | 91.50 Neigh | 0.32907 | 0.32907 | 0.32907 | 0.0 | 1.61 Comm | 0.42343 | 0.42343 | 0.42343 | 0.0 | 2.07 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.042327 | 0.042327 | 0.042327 | 0.0 | 0.21 Other | | 0.9412 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46052 ave 46052 max 46052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46052 Ave neighs/atom = 397 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 : 1388657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388657 -333.7401 -333.7401 34.842535 -78.623541 5.2055437 177.9456 -333.7401 0 1388700 -333.74029 -333.74029 3.9938087 -3.1796618 9.1309555 6.0301322 -333.74029 0 1388800 -333.7403 -333.7403 1.6510023 0.87972167 2.4891386 1.5841467 -333.7403 0 1388900 -333.7403 -333.7403 0.055110467 0.22151001 0.0085953862 -0.064773991 -333.7403 0 1389000 -333.7403 -333.7403 0.011452068 0.024535176 -0.0052698545 0.015090882 -333.7403 0 1389100 -333.7403 -333.7403 -3.1087961e-07 1.2846023e-06 2.1482656e-05 -2.3699897e-05 -333.7403 0 1389200 -333.7403 -333.7403 1.8463904e-08 1.6521943e-08 6.0344874e-09 3.283528e-08 -333.7403 0 1389300 -333.7403 -333.7403 6.3245649e-09 1.303227e-08 2.6082436e-09 3.3331813e-09 -333.7403 0 1389400 -333.7403 -333.7403 -2.4644275e-08 -2.0510039e-08 -3.1502655e-08 -2.192013e-08 -333.7403 0 1389424 -333.7403 -333.7403 -4.9117597e-09 1.886669e-09 -4.8562831e-09 -1.1765665e-08 -333.7403 0 Loop time of 21.52 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 = -333.740097049 -333.740300739 -333.740300739 Force two-norm initial, final = 0.240449 1.55593e-11 Force max component initial, final = 0.212902 1.40766e-11 Final line search alpha, max atom move = 1 1.40766e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.863 | 19.863 | 19.863 | 0.0 | 92.30 Neigh | 0.23623 | 0.23623 | 0.23623 | 0.0 | 1.10 Comm | 0.36348 | 0.36348 | 0.36348 | 0.0 | 1.69 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0017016 | 0.0017016 | 0.0017016 | 0.0 | 0.01 Other | | 1.055 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46060 ave 46060 max 46060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46060 Ave neighs/atom = 397.069 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 : 1389424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389424 -333.73629 -333.73629 0.31268607 -18.235371 -0.54967157 19.7231 -333.73629 0 1389500 -333.73631 -333.73631 -1.1310522 -2.7314112 0.42789037 -1.0896358 -333.73631 0 1389600 -333.73631 -333.73631 0.41965907 1.1750903 -0.55491652 0.63880342 -333.73631 0 1389700 -333.73631 -333.73631 0.22806429 0.24784257 0.41467429 0.021676007 -333.73631 0 1389800 -333.73631 -333.73631 0.047863172 0.21570886 -0.13731717 0.065197826 -333.73631 0 1389841 -333.73631 -333.73631 0.02447859 0.013182331 0.032623261 0.027630179 -333.73631 0 Loop time of 11.7535 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.736291468 -333.736307988 -333.736307988 Force two-norm initial, final = 0.0362109 5.49993e-05 Force max component initial, final = 0.0235991 3.90343e-05 Final line search alpha, max atom move = 1 3.90343e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.951 | 10.951 | 10.951 | 0.0 | 93.17 Neigh | 0.04855 | 0.04855 | 0.04855 | 0.0 | 0.41 Comm | 0.11116 | 0.11116 | 0.11116 | 0.0 | 0.95 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.01 Other | | 0.6422 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46080 ave 46080 max 46080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46080 Ave neighs/atom = 397.241 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 : 1389841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389841 -333.75325 -333.75325 -22.052791 51.33214 2.6691852 -120.1597 -333.75325 0 1389900 -333.75334 -333.75334 -2.1922467 -3.1665858 -5.879367 2.4692126 -333.75334 0 1390000 -333.75335 -333.75335 -2.1877642 -5.073526 -1.5819897 0.092223066 -333.75335 0 1390100 -333.75335 -333.75335 -1.1464477 -2.1096614 -1.6380469 0.30836507 -333.75335 0 1390200 -333.75335 -333.75335 -1.1630573 -0.63885654 -1.3102218 -1.5400935 -333.75335 0 1390300 -333.75335 -333.75335 0.11544317 0.049705136 0.18181262 0.11481175 -333.75335 0 1390323 -333.75335 -333.75335 -0.037005927 -0.0046539127 -0.064503047 -0.041860822 -333.75335 0 Loop time of 13.9062 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 = -333.753246837 -333.753349598 -333.753349598 Force two-norm initial, final = 0.161942 9.32946e-05 Force max component initial, final = 0.143774 7.71773e-05 Final line search alpha, max atom move = 1 7.71773e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.678 | 12.678 | 12.678 | 0.0 | 91.17 Neigh | 0.4772 | 0.4772 | 0.4772 | 0.0 | 3.43 Comm | 0.22563 | 0.22563 | 0.22563 | 0.0 | 1.62 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.01 Other | | 0.5238 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 1390323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390323 -333.7907 -333.7907 -60.980493 99.543719 -6.3760685 -276.10913 -333.7907 0 1390400 -333.79116 -333.79116 -1.2863655 -0.22006167 -0.42323492 -3.2157999 -333.79116 0 1390500 -333.79117 -333.79117 0.1913956 0.11940928 -0.067398923 0.52217644 -333.79117 0 1390600 -333.79117 -333.79117 0.027812572 0.11433567 0.037788195 -0.068686146 -333.79117 0 1390700 -333.79117 -333.79117 -0.026579344 -0.036913586 -0.019156315 -0.023668132 -333.79117 0 1390800 -333.79117 -333.79117 -0.0002428587 -0.00038600357 0.00017108995 -0.00051366248 -333.79117 0 1390900 -333.79117 -333.79117 -8.3796588e-09 -2.1211349e-08 -8.6691381e-08 8.2763753e-08 -333.79117 0 1390958 -333.79117 -333.79117 -2.2783346e-08 -5.5147951e-08 -1.0901263e-08 -2.3008238e-09 -333.79117 0 Loop time of 18.2992 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.790699566 -333.791166288 -333.791166288 Force two-norm initial, final = 0.362296 1.01576e-10 Force max component initial, final = 0.330358 6.59718e-11 Final line search alpha, max atom move = 1 6.59718e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.6 | 16.6 | 16.6 | 0.0 | 90.72 Neigh | 0.3781 | 0.3781 | 0.3781 | 0.0 | 2.07 Comm | 0.36518 | 0.36518 | 0.36518 | 0.0 | 2.00 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.01 Other | | 0.954 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46125 ave 46125 max 46125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46125 Ave neighs/atom = 397.629 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 : 1390958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390958 -333.8479 -333.8479 -74.180783 173.33347 3.6577298 -399.53355 -333.8479 0 1391000 -333.84886 -333.84886 20.744161 23.915434 20.883279 17.43377 -333.84886 0 1391100 -333.84893 -333.84893 2.7948804 3.2126967 3.5855814 1.586363 -333.84893 0 1391200 -333.84893 -333.84893 0.37572017 0.52611966 1.2028262 -0.60178533 -333.84893 0 1391300 -333.84893 -333.84893 -0.12343534 -0.04430951 -0.20630649 -0.11969001 -333.84893 0 1391400 -333.84893 -333.84893 0.011413167 0.017572735 0.021364938 -0.0046981731 -333.84893 0 1391500 -333.84893 -333.84893 1.5625996e-05 0.00010629113 -0.00017123955 0.0001118264 -333.84893 0 1391600 -333.84893 -333.84893 1.1175483e-06 -1.0824422e-05 1.1491783e-05 2.6852841e-06 -333.84893 0 1391700 -333.84893 -333.84893 9.6003442e-09 -6.3535396e-08 6.6309653e-08 2.6026775e-08 -333.84893 0 1391742 -333.84893 -333.84893 7.3284179e-08 -8.4258759e-08 1.5576582e-07 1.4834548e-07 -333.84893 0 Loop time of 23.0084 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 = -333.847898431 -333.848931473 -333.848931473 Force two-norm initial, final = 0.537655 2.82482e-10 Force max component initial, final = 0.477981 1.86334e-10 Final line search alpha, max atom move = 1 1.86334e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.508 | 20.508 | 20.508 | 0.0 | 89.13 Neigh | 1.0572 | 1.0572 | 1.0572 | 0.0 | 4.60 Comm | 0.5343 | 0.5343 | 0.5343 | 0.0 | 2.32 Output | 0.016672 | 0.016672 | 0.016672 | 0.0 | 0.07 Modify | 0.0017066 | 0.0017066 | 0.0017066 | 0.0 | 0.01 Other | | 0.8903 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46122 ave 46122 max 46122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46122 Ave neighs/atom = 397.603 Neighbor list builds = 122 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391742 -333.92354 -333.92354 -107.40675 206.05622 5.4953253 -533.77179 -333.92354 0 1391800 -333.92529 -333.92529 -0.53056294 -9.5419097 -4.3703325 12.320553 -333.92529 0 1391900 -333.92536 -333.92536 0.60244806 13.833638 3.1463218 -15.172615 -333.92536 0 1392000 -333.92536 -333.92536 -0.4117817 -1.0139933 -1.1284886 0.90713686 -333.92536 0 1392100 -333.92536 -333.92536 0.17665616 -0.0096731823 0.46090691 0.078734747 -333.92536 0 1392200 -333.92536 -333.92536 0.20339912 0.4381241 0.0091589027 0.16291436 -333.92536 0 1392300 -333.92536 -333.92536 0.10800188 -0.0063755877 0.1690421 0.16133912 -333.92536 0 1392400 -333.92536 -333.92536 0.012660328 0.015535421 0.0059348011 0.016510763 -333.92536 0 1392500 -333.92536 -333.92536 -0.00018995365 4.4451488e-05 7.4864463e-05 -0.00068917691 -333.92536 0 1392600 -333.92536 -333.92536 -6.3939858e-09 -1.6215318e-09 -2.4117567e-08 6.5571414e-09 -333.92536 0 1392684 -333.92536 -333.92536 -1.5389324e-09 -9.211395e-09 8.1006804e-09 -3.5060827e-09 -333.92536 0 Loop time of 26.9566 on 1 procs for 942 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.923535326 -333.925361921 -333.925361921 Force two-norm initial, final = 0.706326 1.86278e-11 Force max component initial, final = 0.63849 1.10148e-11 Final line search alpha, max atom move = 1 1.10148e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.745 | 24.745 | 24.745 | 0.0 | 91.80 Neigh | 0.61053 | 0.61053 | 0.61053 | 0.0 | 2.26 Comm | 0.45124 | 0.45124 | 0.45124 | 0.0 | 1.67 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0020664 | 0.0020664 | 0.0020664 | 0.0 | 0.01 Other | | 1.147 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46105 ave 46105 max 46105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46105 Ave neighs/atom = 397.457 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 : 1392684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392684 -334.01616 -334.01616 -112.83573 259.74807 17.543722 -615.79899 -334.01616 0 1392700 -334.01824 -334.01824 -134.80193 -170.032 -108.9355 -125.43828 -334.01824 0 1392800 -334.01878 -334.01878 2.338651 -1.0364628 4.5791355 3.4732804 -334.01878 0 1392900 -334.0188 -334.0188 -0.087831174 1.2445792 -1.0751037 -0.43296901 -334.0188 0 1393000 -334.0188 -334.0188 0.86004378 0.90021513 0.27705753 1.4028587 -334.0188 0 1393100 -334.0188 -334.0188 -0.095089358 -0.11304678 -0.062897321 -0.10932397 -334.0188 0 1393200 -334.0188 -334.0188 0.01621045 0.018599739 0.0001569458 0.029874664 -334.0188 0 1393300 -334.0188 -334.0188 -0.00037503789 0.0068108518 -0.011541921 0.0036059551 -334.0188 0 1393400 -334.0188 -334.0188 0.00043311705 0.0013209822 -0.00054024721 0.00051861614 -334.0188 0 1393500 -334.0188 -334.0188 -1.2052727e-06 2.1319095e-06 -2.400763e-07 -5.5076511e-06 -334.0188 0 1393589 -334.0188 -334.0188 -2.5065314e-08 2.4705452e-08 -8.72627e-11 -9.9814132e-08 -334.0188 0 Loop time of 26.0816 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 = -334.016160172 -334.018800085 -334.018800085 Force two-norm initial, final = 0.826637 1.23574e-10 Force max component initial, final = 0.736469 1.19388e-10 Final line search alpha, max atom move = 1 1.19388e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.141 | 24.141 | 24.141 | 0.0 | 92.56 Neigh | 0.71633 | 0.71633 | 0.71633 | 0.0 | 2.75 Comm | 0.31146 | 0.31146 | 0.31146 | 0.0 | 1.19 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.001967 | 0.001967 | 0.001967 | 0.0 | 0.01 Other | | 0.9103 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46146 ave 46146 max 46146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46146 Ave neighs/atom = 397.81 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 : 1393589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393589 -334.12309 -334.12309 -136.72109 284.6391 28.024638 -722.827 -334.12309 0 1393600 -334.12574 -334.12574 72.964038 -13.718368 187.54965 45.06083 -334.12574 0 1393700 -334.12658 -334.12658 -15.894174 -15.067385 -6.500569 -26.114569 -334.12658 0 1393800 -334.12662 -334.12662 -0.2712063 0.020517738 0.2732859 -1.1074225 -334.12662 0 1393900 -334.12663 -334.12663 0.11189552 0.50683124 -0.3566832 0.18553852 -334.12663 0 1394000 -334.12663 -334.12663 0.013720488 -0.00020966599 -0.0060527159 0.047423847 -334.12663 0 1394100 -334.12663 -334.12663 -0.00088700158 -0.00044144093 9.8249996e-05 -0.0023178138 -334.12663 0 1394200 -334.12663 -334.12663 -0.00034623045 -0.0007681119 -0.0012244572 0.00095387774 -334.12663 0 1394300 -334.12663 -334.12663 7.8809737e-06 8.1567696e-06 7.7324171e-06 7.7537343e-06 -334.12663 0 1394400 -334.12663 -334.12663 -3.5657525e-08 -3.9362855e-08 -3.7019183e-08 -3.0590536e-08 -334.12663 0 1394500 -334.12663 -334.12663 1.5068873e-09 6.9571024e-10 8.5760946e-10 2.9673422e-09 -334.12663 0 1394541 -334.12663 -334.12663 -2.4804969e-09 -3.4424615e-09 -1.1580154e-09 -2.841014e-09 -334.12663 0 Loop time of 27.6508 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.123086737 -334.126625278 -334.126625278 Force two-norm initial, final = 0.959946 8.86743e-12 Force max component initial, final = 0.864282 4.11418e-12 Final line search alpha, max atom move = 1 4.11418e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.563 | 24.563 | 24.563 | 0.0 | 88.83 Neigh | 1.2398 | 1.2398 | 1.2398 | 0.0 | 4.48 Comm | 0.48486 | 0.48486 | 0.48486 | 0.0 | 1.75 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.0020957 | 0.0020957 | 0.0020957 | 0.0 | 0.01 Other | | 1.361 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46152 ave 46152 max 46152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46152 Ave neighs/atom = 397.862 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 : 1394541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394541 -334.24084 -334.24084 -147.00255 302.74375 36.985614 -780.73702 -334.24084 0 1394600 -334.24489 -334.24489 35.442666 24.618983 45.941408 35.767608 -334.24489 0 1394700 -334.24506 -334.24506 17.777228 20.682944 13.904604 18.744136 -334.24506 0 1394800 -334.24507 -334.24507 1.4723336 1.5466682 1.117614 1.7527186 -334.24507 0 1394900 -334.24508 -334.24508 0.035824492 0.21079198 -0.12595334 0.022634834 -334.24508 0 1394971 -334.24508 -334.24508 -0.0079709192 -0.015996114 -0.0071724726 -0.00074417102 -334.24508 0 Loop time of 13.2929 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.240844029 -334.24507523 -334.24507523 Force two-norm initial, final = 1.03556 3.96664e-05 Force max component initial, final = 0.933293 1.91118e-05 Final line search alpha, max atom move = 1 1.91118e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.151 | 11.151 | 11.151 | 0.0 | 83.89 Neigh | 1.1662 | 1.1662 | 1.1662 | 0.0 | 8.77 Comm | 0.28334 | 0.28334 | 0.28334 | 0.0 | 2.13 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.01 Other | | 0.6913 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46176 ave 46176 max 46176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46176 Ave neighs/atom = 398.069 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394971 -334.36493 -334.36493 -148.43856 293.52629 54.118179 -792.96016 -334.36493 0 1395000 -334.36898 -334.36898 -33.258766 -25.722686 -57.909963 -16.143648 -334.36898 0 1395100 -334.36952 -334.36952 2.4628877 6.9096136 13.482756 -13.003706 -334.36952 0 1395200 -334.36955 -334.36955 0.017039871 -0.051826794 0.04248726 0.060459146 -334.36955 0 1395300 -334.36955 -334.36955 -0.16485337 -0.059040186 -0.13391562 -0.30160431 -334.36955 0 1395400 -334.36955 -334.36955 0.04052565 0.03224654 0.031042174 0.058288234 -334.36955 0 1395451 -334.36955 -334.36955 0.0023791758 -0.028540376 0.1001388 -0.064460901 -334.36955 0 Loop time of 14.3805 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 = -334.364926951 -334.369552437 -334.369552437 Force two-norm initial, final = 1.04846 0.00014846 Force max component initial, final = 0.947656 0.00011965 Final line search alpha, max atom move = 1 0.00011965 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.627 | 12.627 | 12.627 | 0.0 | 87.81 Neigh | 0.9296 | 0.9296 | 0.9296 | 0.0 | 6.46 Comm | 0.24358 | 0.24358 | 0.24358 | 0.0 | 1.69 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.01 Other | | 0.5792 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46217 ave 46217 max 46217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46217 Ave neighs/atom = 398.422 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 : 1395451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395451 -334.48943 -334.48943 -149.27925 264.3164 72.094669 -784.24883 -334.48943 0 1395500 -334.49367 -334.49367 23.752773 40.904496 0.51617066 29.837652 -334.49367 0 1395600 -334.49401 -334.49401 15.986508 16.437487 -9.016926 40.538962 -334.49401 0 1395700 -334.49402 -334.49402 -0.36184552 0.63580256 -0.71989302 -1.0014461 -334.49402 0 1395800 -334.49402 -334.49402 -0.84093545 -0.84181826 -3.2875621 1.606574 -334.49402 0 1395900 -334.49402 -334.49402 0.099613039 0.020243512 0.097781457 0.18081415 -334.49402 0 1396000 -334.49402 -334.49402 0.02645182 0.053808897 0.023635212 0.0019113514 -334.49402 0 1396100 -334.49402 -334.49402 0.060542019 0.067999579 0.043679802 0.069946675 -334.49402 0 1396200 -334.49402 -334.49402 -0.00030400195 0.0015304796 -0.0025502296 0.00010774419 -334.49402 0 1396300 -334.49402 -334.49402 -1.2861741e-07 -5.6500138e-07 -4.4630717e-07 6.2545634e-07 -334.49402 0 1396400 -334.49402 -334.49402 5.7243052e-09 8.1423026e-09 1.2514887e-09 7.7791243e-09 -334.49402 0 1396427 -334.49402 -334.49402 -5.4885942e-08 -3.2752875e-08 -4.5812292e-08 -8.6092659e-08 -334.49402 0 Loop time of 28.2017 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 = -334.489425028 -334.49401635 -334.49401635 Force two-norm initial, final = 1.02865 1.30207e-10 Force max component initial, final = 0.936992 1.02884e-10 Final line search alpha, max atom move = 1 1.02884e-10 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.683 | 25.683 | 25.683 | 0.0 | 91.07 Neigh | 0.71031 | 0.71031 | 0.71031 | 0.0 | 2.52 Comm | 0.44538 | 0.44538 | 0.44538 | 0.0 | 1.58 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0020869 | 0.0020869 | 0.0020869 | 0.0 | 0.01 Other | | 1.361 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46033 ave 46033 max 46033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46033 Ave neighs/atom = 396.836 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 : 1396427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396427 -334.60728 -334.60728 -146.73294 200.76261 95.198377 -736.15981 -334.60728 0 1396500 -334.6112 -334.6112 -69.847814 -72.055602 -97.592453 -39.895386 -334.6112 0 1396600 -334.61137 -334.61137 -3.7391145 -3.0424284 -5.7161211 -2.4587941 -334.61137 0 1396700 -334.61137 -334.61137 -0.34713055 -1.0158996 -0.041193584 0.015701585 -334.61137 0 1396800 -334.61137 -334.61137 -0.17175268 -0.019171097 0.031831902 -0.52791883 -334.61137 0 1396900 -334.61137 -334.61137 -0.073042714 -0.18682793 -0.020432304 -0.011867908 -334.61137 0 1397000 -334.61137 -334.61137 -0.10224051 -0.17086613 -0.13726937 0.0014139629 -334.61137 0 1397100 -334.61137 -334.61137 -0.023134414 -0.047463308 -0.0055427894 -0.016397143 -334.61137 0 1397200 -334.61137 -334.61137 0.0018367514 -0.013685644 0.017869158 0.0013267401 -334.61137 0 1397300 -334.61137 -334.61137 0.00012050357 0.00020516291 0.00010451853 5.1829274e-05 -334.61137 0 1397400 -334.61137 -334.61137 1.4690637e-06 -3.4488081e-06 5.9852636e-06 1.8707356e-06 -334.61137 0 1397466 -334.61137 -334.61137 -1.0629668e-08 -3.4276289e-08 9.2169054e-08 -8.9781768e-08 -334.61137 0 Loop time of 30.7357 on 1 procs for 1039 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 = -334.607279735 -334.611373365 -334.611373365 Force two-norm initial, final = 0.953083 1.95615e-10 Force max component initial, final = 0.879314 1.10067e-10 Final line search alpha, max atom move = 1 1.10067e-10 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.469 | 27.469 | 27.469 | 0.0 | 89.37 Neigh | 1.196 | 1.196 | 1.196 | 0.0 | 3.89 Comm | 0.48666 | 0.48666 | 0.48666 | 0.0 | 1.58 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0023093 | 0.0023093 | 0.0023093 | 0.0 | 0.01 Other | | 1.581 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46061 ave 46061 max 46061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46061 Ave neighs/atom = 397.078 Neighbor list builds = 138 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 : 1397466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397466 -334.71093 -334.71093 -121.65421 138.8021 131.12846 -634.8932 -334.71093 0 1397500 -334.71383 -334.71383 -52.360465 -61.108575 -74.011682 -21.961138 -334.71383 0 1397600 -334.71407 -334.71407 -1.8219553 -0.031266946 -3.1442926 -2.2903062 -334.71407 0 1397700 -334.71408 -334.71408 -1.2916061 -0.19975067 -2.4665725 -1.2084951 -334.71408 0 1397800 -334.71408 -334.71408 0.017309159 0.55868977 -0.35713215 -0.14963014 -334.71408 0 1397900 -334.71408 -334.71408 0.101673 0.042352376 0.1328225 0.12984413 -334.71408 0 1398000 -334.71408 -334.71408 0.00049239489 0.0032814173 0.0010804737 -0.0028847063 -334.71408 0 1398048 -334.71408 -334.71408 0.00073972701 0.0028107671 0.00098919019 -0.0015807762 -334.71408 0 Loop time of 17.1588 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.710932272 -334.714080788 -334.714080788 Force two-norm initial, final = 0.822329 5.64622e-06 Force max component initial, final = 0.75818 3.35535e-06 Final line search alpha, max atom move = 1 3.35535e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.153 | 15.153 | 15.153 | 0.0 | 88.31 Neigh | 0.73587 | 0.73587 | 0.73587 | 0.0 | 4.29 Comm | 0.25406 | 0.25406 | 0.25406 | 0.0 | 1.48 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0012562 | 0.0012562 | 0.0012562 | 0.0 | 0.01 Other | | 1.015 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46072 ave 46072 max 46072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46072 Ave neighs/atom = 397.172 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 : 1398048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398048 -334.79324 -334.79324 -86.879793 52.096906 165.53561 -478.2719 -334.79324 0 1398100 -334.79511 -334.79511 4.2660638 -3.8117479 7.4188644 9.191075 -334.79511 0 1398200 -334.7952 -334.7952 -1.4742825 0.24089732 -2.034678 -2.6290668 -334.7952 0 1398300 -334.7952 -334.7952 -1.3500251 -3.024161 -0.320434 -0.70548047 -334.7952 0 1398400 -334.7952 -334.7952 -0.075661033 -0.19181694 -0.013690614 -0.021475549 -334.7952 0 1398500 -334.7952 -334.7952 -0.0023934594 -0.0020745117 -0.0029822214 -0.0021236451 -334.7952 0 1398600 -334.7952 -334.7952 0.0002685203 -9.9551234e-05 0.00069863479 0.00020647735 -334.7952 0 1398700 -334.7952 -334.7952 -4.2014636e-07 -2.1909195e-06 -1.6314059e-06 2.5618864e-06 -334.7952 0 1398800 -334.7952 -334.7952 4.168672e-08 1.1740111e-09 5.038699e-08 7.3499158e-08 -334.7952 0 1398870 -334.7952 -334.7952 -4.6664728e-09 -4.7334042e-09 -5.0142424e-09 -4.2517717e-09 -334.7952 0 Loop time of 23.5893 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.793240749 -334.795196879 -334.795196879 Force two-norm initial, final = 0.63232 1.39953e-11 Force max component initial, final = 0.571034 5.98532e-12 Final line search alpha, max atom move = 1 5.98532e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.396 | 21.396 | 21.396 | 0.0 | 90.70 Neigh | 0.55464 | 0.55464 | 0.55464 | 0.0 | 2.35 Comm | 0.48236 | 0.48236 | 0.48236 | 0.0 | 2.04 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.022157 | 0.022157 | 0.022157 | 0.0 | 0.09 Other | | 1.134 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46122 ave 46122 max 46122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46122 Ave neighs/atom = 397.603 Neighbor list builds = 70 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398870 -334.84869 -334.84869 -61.751522 -46.797995 192.29039 -330.74695 -334.84869 0 1398900 -334.84949 -334.84949 -11.832263 -23.321216 -5.607917 -6.5676551 -334.84949 0 1399000 -334.8496 -334.8496 11.995239 16.006509 1.0017986 18.977411 -334.8496 0 1399100 -334.8496 -334.8496 0.27060094 0.18367453 0.76709444 -0.13896615 -334.8496 0 1399200 -334.8496 -334.8496 0.1980412 0.35864312 0.16241802 0.073062446 -334.8496 0 1399300 -334.8496 -334.8496 0.14134138 -0.089144842 0.077184764 0.43598421 -334.8496 0 1399400 -334.8496 -334.8496 0.0010144063 -0.0048825492 -0.0052359132 0.013161681 -334.8496 0 1399500 -334.8496 -334.8496 0.0014406935 0.0015940836 -0.0015207653 0.0042487621 -334.8496 0 1399518 -334.8496 -334.8496 0.012014459 0.0030643475 0.012093625 0.020885404 -334.8496 0 Loop time of 18.9268 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 = -334.848693039 -334.84959768 -334.84959768 Force two-norm initial, final = 0.475208 2.99282e-05 Force max component initial, final = 0.394841 2.49359e-05 Final line search alpha, max atom move = 1 2.49359e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.931 | 16.931 | 16.931 | 0.0 | 89.45 Neigh | 0.83893 | 0.83893 | 0.83893 | 0.0 | 4.43 Comm | 0.40946 | 0.40946 | 0.40946 | 0.0 | 2.16 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0014303 | 0.0014303 | 0.0014303 | 0.0 | 0.01 Other | | 0.746 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 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 : 1399518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399518 -334.87446 -334.87446 -27.965224 -153.22659 219.82233 -150.49141 -334.87446 0 1399600 -334.8747 -334.8747 -5.127454 -0.28409777 -5.9100762 -9.1881881 -334.8747 0 1399700 -334.8747 -334.8747 0.13578078 -0.85904689 -1.3792689 2.6456582 -334.8747 0 1399800 -334.8747 -334.8747 -1.0137436 0.22547277 -0.67919988 -2.5875037 -334.8747 0 1399900 -334.8747 -334.8747 -0.014721581 0.00064793599 -0.12213961 0.077326933 -334.8747 0 1400000 -334.8747 -334.8747 0.031585102 0.047584984 0.03008146 0.017088862 -334.8747 0 1400100 -334.8747 -334.8747 -0.0039881247 -0.0037098341 0.015309328 -0.023563868 -334.8747 0 1400200 -334.8747 -334.8747 -0.0033037509 -0.0025245677 -0.003818811 -0.0035678739 -334.8747 0 1400300 -334.8747 -334.8747 5.0692591e-08 6.2341178e-08 7.65883e-08 1.3148294e-08 -334.8747 0 1400400 -334.8747 -334.8747 2.7786791e-10 -9.1198384e-09 1.0243552e-09 8.9290869e-09 -334.8747 0 1400486 -334.8747 -334.8747 5.4787139e-10 2.8859552e-09 1.5904476e-09 -2.8327886e-09 -334.8747 0 Loop time of 27.5344 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 = -334.874463443 -334.874702691 -334.874702691 Force two-norm initial, final = 0.371212 6.5408e-12 Force max component initial, final = 0.262398 3.44528e-12 Final line search alpha, max atom move = 1 3.44528e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.188 | 25.188 | 25.188 | 0.0 | 91.48 Neigh | 0.56663 | 0.56663 | 0.56663 | 0.0 | 2.06 Comm | 0.5078 | 0.5078 | 0.5078 | 0.0 | 1.84 Output | 0.020711 | 0.020711 | 0.020711 | 0.0 | 0.08 Modify | 0.0021644 | 0.0021644 | 0.0021644 | 0.0 | 0.01 Other | | 1.249 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 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 : 1400486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400486 -334.87135 -334.87135 6.804942 -256.34588 237.64069 39.120025 -334.87135 0 1400500 -334.87144 -334.87144 2.2572517 0.83836832 5.2163043 0.7170825 -334.87144 0 1400600 -334.87144 -334.87144 -0.20749076 -0.039788085 -0.15956934 -0.42311485 -334.87144 0 1400700 -334.87144 -334.87144 0.052777764 -0.015408537 0.24349171 -0.069749882 -334.87144 0 1400800 -334.87144 -334.87144 0.027351014 0.034331665 0.045172295 0.0025490812 -334.87144 0 1400808 -334.87144 -334.87144 0.016783525 0.054082903 -0.012144518 0.0084121887 -334.87144 0 Loop time of 9.19659 on 1 procs for 322 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.871347065 -334.871440399 -334.871440399 Force two-norm initial, final = 0.420244 6.74114e-05 Force max component initial, final = 0.305983 6.45725e-05 Final line search alpha, max atom move = 1 6.45725e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.253 | 8.253 | 8.253 | 0.0 | 89.74 Neigh | 0.13209 | 0.13209 | 0.13209 | 0.0 | 1.44 Comm | 0.22223 | 0.22223 | 0.22223 | 0.0 | 2.42 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.01 Other | | 0.5884 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46108 ave 46108 max 46108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46108 Ave neighs/atom = 397.483 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 : 1400808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400808 -334.84352 -334.84352 28.473736 -324.83279 238.14065 172.11335 -334.84352 0 1400900 -334.84387 -334.84387 -2.499063 -4.3052517 -0.50877651 -2.6831607 -334.84387 0 1401000 -334.84387 -334.84387 -0.14010299 -0.097586741 -0.049212463 -0.27350976 -334.84387 0 1401100 -334.84387 -334.84387 0.0063528093 0.0097671614 0.020515909 -0.011224642 -334.84387 0 1401200 -334.84387 -334.84387 -0.00021972292 0.0026839384 0.0030879937 -0.0064311009 -334.84387 0 1401214 -334.84387 -334.84387 -0.00055294568 -0.00035801045 -0.00073993697 -0.0005608896 -334.84387 0 Loop time of 11.6988 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 = -334.843521806 -334.843868674 -334.843868674 Force two-norm initial, final = 0.52672 1.43612e-06 Force max component initial, final = 0.387735 8.83038e-07 Final line search alpha, max atom move = 1 8.83038e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.702 | 10.702 | 10.702 | 0.0 | 91.48 Neigh | 0.26757 | 0.26757 | 0.26757 | 0.0 | 2.29 Comm | 0.34506 | 0.34506 | 0.34506 | 0.0 | 2.95 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.01 Other | | 0.3831 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46046 ave 46046 max 46046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46046 Ave neighs/atom = 396.948 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 : 1401214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401214 -334.79734 -334.79734 55.061322 -365.32533 239.92681 290.58248 -334.79734 0 1401300 -334.79811 -334.79811 -1.5318506 -2.7456374 -1.2304633 -0.61945106 -334.79811 0 1401400 -334.79812 -334.79812 -0.96362021 -0.14530139 -2.0995018 -0.64605746 -334.79812 0 1401500 -334.79812 -334.79812 0.43939094 1.0387748 0.34311281 -0.063714779 -334.79812 0 1401600 -334.79812 -334.79812 -0.3683017 -0.30751572 -0.28222169 -0.51516768 -334.79812 0 1401700 -334.79812 -334.79812 -0.00014151222 -8.9062471e-05 -0.00014035604 -0.00019511816 -334.79812 0 1401800 -334.79812 -334.79812 -3.9735111e-06 -1.2441441e-05 -1.3251664e-05 1.3772572e-05 -334.79812 0 1401900 -334.79812 -334.79812 -2.6440982e-08 -4.1658593e-08 -2.7377828e-08 -1.0286527e-08 -334.79812 0 1402000 -334.79812 -334.79812 -1.3990345e-09 -7.9961749e-09 -1.3755766e-08 1.7554837e-08 -334.79812 0 1402024 -334.79812 -334.79812 1.0776627e-09 -2.6785795e-09 4.0921104e-09 1.8194571e-09 -334.79812 0 Loop time of 23.2094 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 = -334.797343949 -334.798117613 -334.798117613 Force two-norm initial, final = 0.635104 7.71095e-12 Force max component initial, final = 0.436086 4.88389e-12 Final line search alpha, max atom move = 1 4.88389e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.515 | 21.515 | 21.515 | 0.0 | 92.70 Neigh | 0.56859 | 0.56859 | 0.56859 | 0.0 | 2.45 Comm | 0.34702 | 0.34702 | 0.34702 | 0.0 | 1.50 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.022078 | 0.022078 | 0.022078 | 0.0 | 0.10 Other | | 0.7561 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46027 ave 46027 max 46027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46027 Ave neighs/atom = 396.784 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 : 1402024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402024 -334.84797 -334.84797 -69.129767 5.7789094 100.24243 -313.41064 -334.84797 0 1402100 -334.84871 -334.84871 -5.6847188 -17.874128 -3.1898623 4.0098335 -334.84871 0 1402200 -334.84874 -334.84874 -0.45758463 0.30787101 -1.0435275 -0.63709745 -334.84874 0 1402300 -334.84874 -334.84874 -0.34398118 -0.040770868 -1.5653507 0.57417799 -334.84874 0 1402400 -334.84874 -334.84874 0.0088615589 -0.033298075 -0.093432371 0.15331512 -334.84874 0 1402500 -334.84874 -334.84874 -0.094993017 -0.085341021 -0.10689043 -0.0927476 -334.84874 0 1402600 -334.84874 -334.84874 0.00046877804 0.00089321795 -6.313867e-05 0.00057625484 -334.84874 0 1402700 -334.84874 -334.84874 -0.00040929021 -0.00025090789 -0.00062910925 -0.00034785351 -334.84874 0 1402800 -334.84874 -334.84874 -1.2142967e-08 -1.1988308e-07 -1.0451267e-07 1.8796685e-07 -334.84874 0 1402829 -334.84874 -334.84874 -1.7389938e-08 -1.4048459e-08 -1.3637491e-08 -2.4483864e-08 -334.84874 0 Loop time of 23.7616 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 = -334.847967012 -334.848743642 -334.848743642 Force two-norm initial, final = 0.408083 4.53447e-11 Force max component initial, final = 0.374146 2.92316e-11 Final line search alpha, max atom move = 1 2.92316e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.233 | 21.233 | 21.233 | 0.0 | 89.36 Neigh | 1.0351 | 1.0351 | 1.0351 | 0.0 | 4.36 Comm | 0.51395 | 0.51395 | 0.51395 | 0.0 | 2.16 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.022183 | 0.022183 | 0.022183 | 0.0 | 0.09 Other | | 0.957 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45824 ave 45824 max 45824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45824 Ave neighs/atom = 395.034 Neighbor list builds = 122 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402829 -334.79763 -334.79763 62.99244 -392.3569 263.44622 317.888 -334.79763 0 1402900 -334.79853 -334.79853 -0.57229067 0.16007966 -0.23113438 -1.6458173 -334.79853 0 1403000 -334.79853 -334.79853 -0.19427643 -0.02581946 0.46832634 -1.0253362 -334.79853 0 1403100 -334.79853 -334.79853 -0.070739816 -0.082254501 -0.35979452 0.22982957 -334.79853 0 1403200 -334.79853 -334.79853 -0.012230809 -0.017941722 -0.0062312399 -0.012519466 -334.79853 0 1403300 -334.79853 -334.79853 -3.1546721e-06 -3.8486175e-05 -4.8279344e-05 7.7301503e-05 -334.79853 0 1403400 -334.79853 -334.79853 1.4500901e-08 1.0733809e-07 -8.4477885e-08 2.0642494e-08 -334.79853 0 1403500 -334.79853 -334.79853 5.3513428e-09 2.6498623e-08 1.1690094e-08 -2.2134689e-08 -334.79853 0 1403588 -334.79853 -334.79853 6.5084504e-09 9.1316379e-10 1.2332623e-08 6.2795646e-09 -334.79853 0 Loop time of 21.782 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 = -334.797633077 -334.798533436 -334.798533436 Force two-norm initial, final = 0.689251 2.04243e-11 Force max component initial, final = 0.468346 1.47186e-11 Final line search alpha, max atom move = 1 1.47186e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.865 | 19.865 | 19.865 | 0.0 | 91.20 Neigh | 0.43321 | 0.43321 | 0.43321 | 0.0 | 1.99 Comm | 0.3476 | 0.3476 | 0.3476 | 0.0 | 1.60 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.042342 | 0.042342 | 0.042342 | 0.0 | 0.19 Other | | 1.093 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45810 ave 45810 max 45810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45810 Ave neighs/atom = 394.914 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403588 -334.7416 -334.7416 77.765908 -364.76214 239.8039 358.25596 -334.7416 0 1403600 -334.74246 -334.74246 2.5950661 -60.204812 -117.28888 185.27889 -334.74246 0 1403700 -334.74265 -334.74265 -0.065122578 -0.69534457 -2.4351166 2.9350934 -334.74265 0 1403800 -334.74266 -334.74266 -1.4496174 -3.0530564 -1.8556414 0.55984551 -334.74266 0 1403900 -334.74266 -334.74266 -0.13980361 0.56531637 -0.46651041 -0.51821678 -334.74266 0 1404000 -334.74266 -334.74266 -0.36264165 -0.64961331 0.14838391 -0.58669557 -334.74266 0 1404072 -334.74266 -334.74266 -0.0076115548 -0.014097666 -0.0063356556 -0.0024013423 -334.74266 0 Loop time of 14.2842 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 = -334.741601798 -334.742659463 -334.742659463 Force two-norm initial, final = 0.685847 2.5271e-05 Force max component initial, final = 0.435445 1.6837e-05 Final line search alpha, max atom move = 1 1.6837e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.549 | 12.549 | 12.549 | 0.0 | 87.85 Neigh | 0.70526 | 0.70526 | 0.70526 | 0.0 | 4.94 Comm | 0.25843 | 0.25843 | 0.25843 | 0.0 | 1.81 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.021421 | 0.021421 | 0.021421 | 0.0 | 0.15 Other | | 0.7499 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45831 ave 45831 max 45831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45831 Ave neighs/atom = 395.095 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 : 1404072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404072 -334.68661 -334.68661 75.501708 -333.51032 205.48806 354.52738 -334.68661 0 1404100 -334.68752 -334.68752 2.4967645 -6.1525405 8.2843826 5.3584513 -334.68752 0 1404200 -334.6876 -334.6876 -1.6724324 -4.9423279 -0.9863171 0.9113478 -334.6876 0 1404300 -334.6876 -334.6876 -0.25177067 -0.95926117 -0.22658624 0.43053541 -334.6876 0 1404400 -334.6876 -334.6876 -0.071424231 -0.20321643 -0.029683526 0.018627262 -334.6876 0 1404500 -334.6876 -334.6876 -0.0012562325 -0.0012218033 -0.00135431 -0.0011925843 -334.6876 0 1404592 -334.6876 -334.6876 -1.0797655e-06 -2.2965712e-06 1.1540962e-06 -2.0968216e-06 -334.6876 0 Loop time of 15.0407 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 = -334.686606375 -334.687603788 -334.687603788 Force two-norm initial, final = 0.642869 4.00166e-09 Force max component initial, final = 0.423273 2.74299e-09 Final line search alpha, max atom move = 1 2.74299e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.699 | 13.699 | 13.699 | 0.0 | 91.08 Neigh | 0.39248 | 0.39248 | 0.39248 | 0.0 | 2.61 Comm | 0.35315 | 0.35315 | 0.35315 | 0.0 | 2.35 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.021484 | 0.021484 | 0.021484 | 0.0 | 0.14 Other | | 0.5748 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45783 ave 45783 max 45783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45783 Ave neighs/atom = 394.681 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 : 1404592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404592 -334.63788 -334.63788 57.79405 -300.43374 162.43312 311.38276 -334.63788 0 1404600 -334.63847 -334.63847 -21.836542 -64.396987 43.903353 -45.015993 -334.63847 0 1404700 -334.63864 -334.63864 3.7352923 3.4999778 6.6721776 1.0337215 -334.63864 0 1404800 -334.63864 -334.63864 0.15404729 0.53280756 0.011356025 -0.082021725 -334.63864 0 1404900 -334.63864 -334.63864 -0.087030091 -0.14250702 -0.11169321 -0.0068900439 -334.63864 0 1405000 -334.63864 -334.63864 0.22399825 0.21756512 0.17271147 0.28171814 -334.63864 0 1405100 -334.63864 -334.63864 -0.030381525 -0.028611928 -0.058966499 -0.0035661479 -334.63864 0 1405200 -334.63864 -334.63864 0.015736586 -0.009375859 0.0042236775 0.052361939 -334.63864 0 1405300 -334.63864 -334.63864 6.4119765e-05 0.00036967549 0.00065629653 -0.00083361272 -334.63864 0 1405341 -334.63864 -334.63864 -0.0055806807 -0.00078133797 -0.017891592 0.0019308877 -334.63864 0 Loop time of 21.437 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.637878986 -334.638643644 -334.638643644 Force two-norm initial, final = 0.562593 2.24823e-05 Force max component initial, final = 0.371802 2.13618e-05 Final line search alpha, max atom move = 1 2.13618e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.755 | 19.755 | 19.755 | 0.0 | 92.15 Neigh | 0.47697 | 0.47697 | 0.47697 | 0.0 | 2.22 Comm | 0.1822 | 0.1822 | 0.1822 | 0.0 | 0.85 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.01 Other | | 1.021 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45578 ave 45578 max 45578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45578 Ave neighs/atom = 392.914 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 : 1405341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405341 -334.59935 -334.59935 39.96238 -232.58439 124.56389 227.90765 -334.59935 0 1405400 -334.5998 -334.5998 -3.2386593 17.31885 -1.0842454 -25.950583 -334.5998 0 1405500 -334.59981 -334.59981 0.49274172 1.0546489 1.0982958 -0.67471958 -334.59981 0 1405600 -334.59981 -334.59981 0.049905888 -0.88094889 0.60134842 0.42931813 -334.59981 0 1405700 -334.59981 -334.59981 0.25495942 0.6075434 0.20592155 -0.04858669 -334.59981 0 1405800 -334.59981 -334.59981 0.032133914 0.034109321 0.036755711 0.025536711 -334.59981 0 1405900 -334.59981 -334.59981 1.8985112e-05 5.1081737e-05 2.6310256e-05 -2.0436656e-05 -334.59981 0 1405923 -334.59981 -334.59981 -1.5096674e-05 -4.0805033e-06 -1.2627494e-05 -2.8582024e-05 -334.59981 0 Loop time of 16.6852 on 1 procs for 582 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.599353675 -334.599814504 -334.599814504 Force two-norm initial, final = 0.425142 1.72194e-07 Force max component initial, final = 0.277737 4.02674e-08 Final line search alpha, max atom move = 1 4.02674e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.453 | 15.453 | 15.453 | 0.0 | 92.61 Neigh | 0.26013 | 0.26013 | 0.26013 | 0.0 | 1.56 Comm | 0.26112 | 0.26112 | 0.26112 | 0.0 | 1.57 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.01 Other | | 0.7096 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46038 ave 46038 max 46038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46038 Ave neighs/atom = 396.879 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 : 1405923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405923 -334.57393 -334.57393 16.297134 -168.20231 76.350785 140.74293 -334.57393 0 1406000 -334.57412 -334.57412 -1.1817234 -0.98183966 -3.4082595 0.84492905 -334.57412 0 1406100 -334.57412 -334.57412 0.62268356 0.81543539 0.30978505 0.74283024 -334.57412 0 1406200 -334.57412 -334.57412 0.1796499 -0.023269687 0.3601331 0.20208629 -334.57412 0 1406300 -334.57412 -334.57412 0.035490982 0.050475683 0.030233186 0.025764077 -334.57412 0 1406400 -334.57412 -334.57412 0.018319536 0.019719755 0.036019804 -0.0007809506 -334.57412 0 1406500 -334.57412 -334.57412 -1.5573438e-06 -0.00011349482 0.00016269766 -5.3874874e-05 -334.57412 0 1406599 -334.57412 -334.57412 2.2125439e-06 1.7734793e-06 2.9720874e-06 1.8920651e-06 -334.57412 0 Loop time of 19.1508 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 = -334.573928045 -334.574121106 -334.574121106 Force two-norm initial, final = 0.283051 4.81324e-09 Force max component initial, final = 0.20087 3.54914e-09 Final line search alpha, max atom move = 1 3.54914e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.616 | 17.616 | 17.616 | 0.0 | 91.99 Neigh | 0.15645 | 0.15645 | 0.15645 | 0.0 | 0.82 Comm | 0.33249 | 0.33249 | 0.33249 | 0.0 | 1.74 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.0014763 | 0.0014763 | 0.0014763 | 0.0 | 0.01 Other | | 1.044 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45594 ave 45594 max 45594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45594 Ave neighs/atom = 393.052 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 : 1406599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406599 -334.56328 -334.56328 11.019438 -65.717547 29.038701 69.737161 -334.56328 0 1406600 -334.56329 -334.56329 -10.274645 -12.581427 1.8337891 -20.076296 -334.56329 0 1406700 -334.56332 -334.56332 -0.92207569 -0.082799919 -3.2810935 0.59766636 -334.56332 0 1406800 -334.56332 -334.56332 0.096849587 0.30310355 0.62138803 -0.63394282 -334.56332 0 1406900 -334.56332 -334.56332 -0.071687781 0.25471677 -0.044400851 -0.42537927 -334.56332 0 1407000 -334.56332 -334.56332 -0.031180748 -0.026623086 -0.048431087 -0.018488069 -334.56332 0 1407100 -334.56332 -334.56332 0.0046273537 0.0066822904 0.0014736007 0.00572617 -334.56332 0 1407200 -334.56332 -334.56332 -0.0018952563 -0.00089125054 -0.0035304671 -0.0012640514 -334.56332 0 1407268 -334.56332 -334.56332 -0.00035457902 -0.00096956327 -0.00037519216 0.00028101836 -334.56332 0 Loop time of 18.8432 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 = -334.563282277 -334.563322696 -334.563322696 Force two-norm initial, final = 0.12217 1.32904e-06 Force max component initial, final = 0.0832833 1.15798e-06 Final line search alpha, max atom move = 1 1.15798e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.58 | 17.58 | 17.58 | 0.0 | 93.29 Neigh | 0.055399 | 0.055399 | 0.055399 | 0.0 | 0.29 Comm | 0.33897 | 0.33897 | 0.33897 | 0.0 | 1.80 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.021846 | 0.021846 | 0.021846 | 0.0 | 0.12 Other | | 0.847 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45606 ave 45606 max 45606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45606 Ave neighs/atom = 393.155 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 : 1407268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407268 -334.5682 -334.5682 -15.981489 18.349108 -15.693868 -50.599706 -334.5682 0 1407300 -334.56821 -334.56821 -1.534545 -4.7908727 4.3996012 -4.2123636 -334.56821 0 1407400 -334.56822 -334.56822 0.68367302 2.1132278 -0.74109017 0.67888143 -334.56822 0 1407500 -334.56822 -334.56822 0.059273719 -0.02106625 0.15764479 0.041242616 -334.56822 0 1407600 -334.56822 -334.56822 0.039552687 0.042625436 -0.071419979 0.1474526 -334.56822 0 1407642 -334.56822 -334.56822 0.038168667 0.081144018 0.029375923 0.0039860597 -334.56822 0 Loop time of 10.6678 on 1 procs for 374 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.56820192 -334.568216714 -334.568216714 Force two-norm initial, final = 0.0684872 0.000104087 Force max component initial, final = 0.0604297 9.69041e-05 Final line search alpha, max atom move = 1 9.69041e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9041 | 9.9041 | 9.9041 | 0.0 | 92.84 Neigh | 0.020549 | 0.020549 | 0.020549 | 0.0 | 0.19 Comm | 0.12891 | 0.12891 | 0.12891 | 0.0 | 1.21 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.01 Other | | 0.6132 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45630 ave 45630 max 45630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45630 Ave neighs/atom = 393.362 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 : 1407642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407642 -334.58826 -334.58826 -38.676144 98.587183 -70.777326 -143.83829 -334.58826 0 1407700 -334.5884 -334.5884 -6.6020963 -1.4121567 -9.4430239 -8.9511082 -334.5884 0 1407800 -334.5884 -334.5884 0.14900101 0.5027701 -0.096092523 0.040325444 -334.5884 0 1407900 -334.5884 -334.5884 0.13969851 0.033547526 -0.00390314 0.38945113 -334.5884 0 1408000 -334.5884 -334.5884 0.033422577 0.053014529 0.05707863 -0.0098254269 -334.5884 0 1408100 -334.5884 -334.5884 0.00020275989 0.00015848731 0.00032840059 0.00012139175 -334.5884 0 1408146 -334.5884 -334.5884 -1.4012082e-05 -1.2041737e-05 -1.0064163e-05 -1.9930346e-05 -334.5884 0 Loop time of 14.4357 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.588262013 -334.588404847 -334.588404847 Force two-norm initial, final = 0.229485 3.1987e-08 Force max component initial, final = 0.171778 2.38023e-08 Final line search alpha, max atom move = 1 2.38023e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.278 | 13.278 | 13.278 | 0.0 | 91.98 Neigh | 0.23583 | 0.23583 | 0.23583 | 0.0 | 1.63 Comm | 0.28695 | 0.28695 | 0.28695 | 0.0 | 1.99 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.01 Other | | 0.6339 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45671 ave 45671 max 45671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45671 Ave neighs/atom = 393.716 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 : 1408146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408146 -334.62215 -334.62215 -30.304985 200.99823 -105.07845 -186.83473 -334.62215 0 1408200 -334.62248 -334.62248 -0.060513615 1.2267837 -1.210214 -0.19811056 -334.62248 0 1408300 -334.6225 -334.6225 -0.24985503 -0.079687963 -0.30114892 -0.3687282 -334.6225 0 1408400 -334.6225 -334.6225 -0.015229281 0.047227556 -0.014486922 -0.078428477 -334.6225 0 1408500 -334.6225 -334.6225 0.0027049535 -0.0043198569 0.01056249 0.0018722274 -334.6225 0 1408600 -334.6225 -334.6225 2.661036e-05 -0.00020349206 0.00037988784 -9.6564694e-05 -334.6225 0 1408700 -334.6225 -334.6225 2.4132688e-08 1.0322234e-07 6.5036823e-08 -9.58611e-08 -334.6225 0 1408800 -334.6225 -334.6225 3.4654695e-09 5.5927717e-09 1.7913538e-09 3.0122829e-09 -334.6225 0 1408866 -334.6225 -334.6225 -2.6065097e-10 -2.7761398e-10 -8.1071579e-10 3.0637685e-10 -334.6225 0 Loop time of 20.4188 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 = -334.622150782 -334.622495525 -334.622495525 Force two-norm initial, final = 0.358778 1.61091e-12 Force max component initial, final = 0.240027 9.68186e-13 Final line search alpha, max atom move = 1 9.68186e-13 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.007 | 19.007 | 19.007 | 0.0 | 93.08 Neigh | 0.22198 | 0.22198 | 0.22198 | 0.0 | 1.09 Comm | 0.31659 | 0.31659 | 0.31659 | 0.0 | 1.55 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0015271 | 0.0015271 | 0.0015271 | 0.0 | 0.01 Other | | 0.8716 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45689 ave 45689 max 45689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45689 Ave neighs/atom = 393.871 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 : 1408866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408866 -334.66718 -334.66718 -54.054911 268.4092 -147.38329 -283.19064 -334.66718 0 1408900 -334.66778 -334.66778 45.363858 39.22477 60.400304 36.466499 -334.66778 0 1409000 -334.66783 -334.66783 -1.609247 -4.1425817 -0.095944146 -0.58921499 -334.66783 0 1409100 -334.66783 -334.66783 -0.99920266 -1.1701442 -0.90820737 -0.91925643 -334.66783 0 1409200 -334.66783 -334.66783 -0.76624559 -0.6045453 -0.18304927 -1.5111422 -334.66783 0 1409300 -334.66783 -334.66783 -0.0090859423 -0.021950788 0.13185588 -0.13716291 -334.66783 0 1409400 -334.66783 -334.66783 -5.0544192e-05 0.0001112208 -0.00023973835 -2.3115035e-05 -334.66783 0 1409500 -334.66783 -334.66783 -7.9336313e-05 1.6351855e-05 -0.00020519299 -4.9167806e-05 -334.66783 0 1409600 -334.66783 -334.66783 4.0146124e-08 9.0845975e-08 5.1738418e-08 -2.2146021e-08 -334.66783 0 1409667 -334.66783 -334.66783 2.3120537e-08 1.7810059e-08 2.2529164e-08 2.9022387e-08 -334.66783 0 Loop time of 22.9331 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 = -334.667182984 -334.667833193 -334.667833193 Force two-norm initial, final = 0.507902 5.07508e-11 Force max component initial, final = 0.338163 3.46593e-11 Final line search alpha, max atom move = 1 3.46593e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.01 | 21.01 | 21.01 | 0.0 | 91.62 Neigh | 0.38732 | 0.38732 | 0.38732 | 0.0 | 1.69 Comm | 0.35507 | 0.35507 | 0.35507 | 0.0 | 1.55 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.022159 | 0.022159 | 0.022159 | 0.0 | 0.10 Other | | 1.158 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45715 ave 45715 max 45715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45715 Ave neighs/atom = 394.095 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409667 -334.71996 -334.71996 -59.643642 327.61547 -185.24126 -321.30513 -334.71996 0 1409700 -334.72079 -334.72079 9.7178587 7.4446818 -6.5835717 28.292466 -334.72079 0 1409800 -334.72084 -334.72084 -0.33061052 -1.9866509 1.7455296 -0.75071033 -334.72084 0 1409900 -334.72084 -334.72084 0.051606823 0.18852359 0.030721022 -0.064424139 -334.72084 0 1410000 -334.72084 -334.72084 0.013817679 0.0050224847 -0.0044262616 0.040856812 -334.72084 0 1410100 -334.72084 -334.72084 -0.00037327957 -0.00048271028 -0.00053141705 -0.00010571137 -334.72084 0 1410200 -334.72084 -334.72084 -9.5635467e-06 4.6197983e-05 -6.7249562e-05 -7.6390609e-06 -334.72084 0 1410300 -334.72084 -334.72084 4.3848807e-07 4.9835788e-07 4.8593422e-07 3.3117211e-07 -334.72084 0 1410376 -334.72084 -334.72084 -1.1567564e-08 -1.3013938e-09 -5.3508765e-09 -2.8050423e-08 -334.72084 0 Loop time of 20.3732 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 = -334.719957989 -334.720843771 -334.720843771 Force two-norm initial, final = 0.602099 4.41428e-11 Force max component initial, final = 0.39118 3.34965e-11 Final line search alpha, max atom move = 1 3.34965e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.457 | 18.457 | 18.457 | 0.0 | 90.60 Neigh | 0.50813 | 0.50813 | 0.50813 | 0.0 | 2.49 Comm | 0.48629 | 0.48629 | 0.48629 | 0.0 | 2.39 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0014646 | 0.0014646 | 0.0014646 | 0.0 | 0.01 Other | | 0.9198 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45974 ave 45974 max 45974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45974 Ave neighs/atom = 396.328 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 : 1410376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410376 -334.77568 -334.77568 -71.296467 352.4722 -220.98712 -345.37448 -334.77568 0 1410400 -334.7766 -334.7766 -5.2412653 -7.8451757 -10.250145 2.3715246 -334.7766 0 1410500 -334.77669 -334.77669 5.0857158 -1.1580393 11.445325 4.9698621 -334.77669 0 1410600 -334.7767 -334.7767 1.7468059 1.0231301 3.4030206 0.81426692 -334.7767 0 1410700 -334.7767 -334.7767 0.84177057 -0.22438174 1.3455103 1.4041832 -334.7767 0 1410800 -334.7767 -334.7767 0.120215 -0.18133851 0.30635768 0.23562583 -334.7767 0 1410900 -334.7767 -334.7767 -0.17062036 -0.33586106 -0.16831684 -0.0076831899 -334.7767 0 1411000 -334.7767 -334.7767 0.012024249 0.063570648 -0.0081907565 -0.019307144 -334.7767 0 1411100 -334.7767 -334.7767 0.013148843 0.010809348 0.010370637 0.018266544 -334.7767 0 1411200 -334.7767 -334.7767 0.00010449068 2.4603793e-05 0.00018421427 0.00010465398 -334.7767 0 1411300 -334.7767 -334.7767 1.7473702e-07 -5.8701116e-07 8.9382947e-07 2.1739273e-07 -334.7767 0 1411400 -334.7767 -334.7767 2.3886935e-08 8.1442071e-09 4.0128588e-08 2.338801e-08 -334.7767 0 1411408 -334.7767 -334.7767 9.9642242e-09 1.1245059e-08 1.2342504e-08 6.3051103e-09 -334.7767 0 Loop time of 29.6407 on 1 procs for 1032 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.775679403 -334.776699885 -334.776699885 Force two-norm initial, final = 0.657015 2.22688e-11 Force max component initial, final = 0.420821 1.47375e-11 Final line search alpha, max atom move = 1 1.47375e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.482 | 27.482 | 27.482 | 0.0 | 92.72 Neigh | 0.39921 | 0.39921 | 0.39921 | 0.0 | 1.35 Comm | 0.34542 | 0.34542 | 0.34542 | 0.0 | 1.17 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.0022376 | 0.0022376 | 0.0022376 | 0.0 | 0.01 Other | | 1.411 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45983 ave 45983 max 45983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45983 Ave neighs/atom = 396.405 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 : 1411408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411408 -334.82856 -334.82856 -60.592705 381.81565 -247.14728 -316.44648 -334.82856 0 1411500 -334.82949 -334.82949 -0.31032232 0.38337582 -2.4594289 1.1450861 -334.82949 0 1411600 -334.82949 -334.82949 0.54835578 0.25525186 1.9080901 -0.51827459 -334.82949 0 1411700 -334.82949 -334.82949 0.16120697 0.38843092 -0.066520565 0.16171055 -334.82949 0 1411800 -334.82949 -334.82949 0.0031723065 0.0083475582 -0.0021846314 0.0033539926 -334.82949 0 1411900 -334.82949 -334.82949 0.0001836474 0.00025794966 0.00018373335 0.0001092592 -334.82949 0 1411925 -334.82949 -334.82949 -1.5994347e-07 -4.4339016e-08 5.0708748e-08 -4.8620013e-07 -334.82949 0 Loop time of 14.8939 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 = -334.828558944 -334.829492283 -334.829492283 Force two-norm initial, final = 0.671372 1.74815e-09 Force max component initial, final = 0.455808 5.80489e-10 Final line search alpha, max atom move = 1 5.80489e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.295 | 13.295 | 13.295 | 0.0 | 89.26 Neigh | 0.52453 | 0.52453 | 0.52453 | 0.0 | 3.52 Comm | 0.36881 | 0.36881 | 0.36881 | 0.0 | 2.48 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.01 Other | | 0.7044 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45995 ave 45995 max 45995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45995 Ave neighs/atom = 396.509 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 : 1411925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411925 -334.87152 -334.87152 -49.831548 375.099 -262.99473 -261.59892 -334.87152 0 1412000 -334.87219 -334.87219 2.6419772 4.6942499 2.666588 0.5650937 -334.87219 0 1412100 -334.87219 -334.87219 0.5801764 -1.0624323 0.68520004 2.1177615 -334.87219 0 1412200 -334.87219 -334.87219 0.18715113 0.54587332 0.66842282 -0.65284276 -334.87219 0 1412300 -334.87219 -334.87219 -0.0045748832 0.14358155 -0.25626395 0.098957749 -334.87219 0 1412400 -334.87219 -334.87219 -0.00018111671 -0.00047243399 -3.94249e-05 -3.1491245e-05 -334.87219 0 1412500 -334.87219 -334.87219 -4.0164886e-05 -6.9049982e-05 -4.0171514e-05 -1.1273162e-05 -334.87219 0 1412600 -334.87219 -334.87219 -2.0597678e-08 -4.0738483e-08 -3.0453821e-08 9.3992716e-09 -334.87219 0 1412687 -334.87219 -334.87219 -1.5129049e-08 -5.4479729e-09 -1.4858755e-08 -2.5080419e-08 -334.87219 0 Loop time of 21.9202 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 = -334.871516503 -334.872193909 -334.872193909 Force two-norm initial, final = 0.63665 3.64454e-11 Force max component initial, final = 0.44775 2.99412e-11 Final line search alpha, max atom move = 1 2.99412e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.959 | 19.959 | 19.959 | 0.0 | 91.05 Neigh | 0.37989 | 0.37989 | 0.37989 | 0.0 | 1.73 Comm | 0.34403 | 0.34403 | 0.34403 | 0.0 | 1.57 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.0016708 | 0.0016708 | 0.0016708 | 0.0 | 0.01 Other | | 1.235 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46203 ave 46203 max 46203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46203 Ave neighs/atom = 398.302 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 : 1412687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412687 -334.8972 -334.8972 -26.68882 344.22761 -268.3384 -155.95567 -334.8972 0 1412700 -334.89748 -334.89748 16.425095 6.3630341 27.466901 15.44535 -334.89748 0 1412800 -334.89752 -334.89752 0.073971122 -2.3816175 2.4424455 0.16108533 -334.89752 0 1412900 -334.89753 -334.89753 -1.1210314 -1.9591544 -0.33001086 -1.073929 -334.89753 0 1413000 -334.89753 -334.89753 0.073767347 0.66394138 0.33072613 -0.77336546 -334.89753 0 1413100 -334.89753 -334.89753 -0.0074519773 0.034541278 0.13143992 -0.18833713 -334.89753 0 1413200 -334.89753 -334.89753 -0.048256746 -0.032765257 -0.052135636 -0.059869344 -334.89753 0 1413300 -334.89753 -334.89753 -0.00023381392 -0.0015396822 0.0032814678 -0.0024432273 -334.89753 0 1413306 -334.89753 -334.89753 -0.0053876408 -0.0048568824 -0.0050262543 -0.0062797856 -334.89753 0 Loop time of 17.531 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.89720201 -334.897526404 -334.897526404 Force two-norm initial, final = 0.556191 1.15235e-05 Force max component initial, final = 0.41087 7.49607e-06 Final line search alpha, max atom move = 1 7.49607e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.096 | 16.096 | 16.096 | 0.0 | 91.82 Neigh | 0.17537 | 0.17537 | 0.17537 | 0.0 | 1.00 Comm | 0.38269 | 0.38269 | 0.38269 | 0.0 | 2.18 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.042109 | 0.042109 | 0.042109 | 0.0 | 0.24 Other | | 0.8345 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46235 ave 46235 max 46235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46235 Ave neighs/atom = 398.578 Neighbor list builds = 27 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 : 1413306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413306 -334.89928 -334.89928 -5.0812603 284.55555 -279.04601 -20.753324 -334.89928 0 1413400 -334.89939 -334.89939 0.1782812 0.91721872 0.043171769 -0.42554689 -334.89939 0 1413500 -334.89939 -334.89939 0.48642873 0.64076346 0.025621626 0.79290111 -334.89939 0 1413600 -334.89939 -334.89939 -0.19048275 -0.023997074 -0.55569398 0.0082428103 -334.89939 0 1413700 -334.89939 -334.89939 0.58264948 0.26913793 0.68787637 0.79093414 -334.89939 0 1413800 -334.89939 -334.89939 0.079889505 -0.11015479 -0.0045366194 0.35435992 -334.89939 0 1413900 -334.89939 -334.89939 0.012362217 0.028867267 0.056750868 -0.048531483 -334.89939 0 1414000 -334.89939 -334.89939 -0.002323122 -0.0041269733 -0.0029220937 7.9701101e-05 -334.89939 0 1414100 -334.89939 -334.89939 2.3209643e-06 2.3110177e-06 3.1051136e-06 1.5467616e-06 -334.89939 0 1414123 -334.89939 -334.89939 -1.0844588e-07 -1.1812146e-07 -1.1417813e-07 -9.3038063e-08 -334.89939 0 Loop time of 23.0528 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 = -334.899276732 -334.899388969 -334.899388969 Force two-norm initial, final = 0.476622 2.75416e-10 Force max component initial, final = 0.339633 1.40943e-10 Final line search alpha, max atom move = 1 1.40943e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.636 | 21.636 | 21.636 | 0.0 | 93.85 Neigh | 0.002902 | 0.002902 | 0.002902 | 0.0 | 0.01 Comm | 0.28203 | 0.28203 | 0.28203 | 0.0 | 1.22 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0017514 | 0.0017514 | 0.0017514 | 0.0 | 0.01 Other | | 1.13 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46227 ave 46227 max 46227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46227 Ave neighs/atom = 398.509 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 : 1414123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414123 -334.87327 -334.87327 21.821211 196.63915 -266.09396 134.91844 -334.87327 0 1414200 -334.87352 -334.87352 0.010669963 -2.2687243 -1.719326 4.0200601 -334.87352 0 1414300 -334.87352 -334.87352 2.9007683 5.4334671 1.5002418 1.768596 -334.87352 0 1414400 -334.87353 -334.87353 1.0151947 0.64349253 1.2351065 1.1669852 -334.87353 0 1414500 -334.87353 -334.87353 0.19483878 0.12075682 0.47502357 -0.011264065 -334.87353 0 1414600 -334.87353 -334.87353 0.013063907 0.063179311 -0.021784444 -0.0022031466 -334.87353 0 1414633 -334.87353 -334.87353 -0.010901879 -0.01087441 -0.0099907049 -0.011840523 -334.87353 0 Loop time of 14.4935 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.873265999 -334.873526151 -334.873526151 Force two-norm initial, final = 0.430566 2.61586e-05 Force max component initial, final = 0.317596 1.41315e-05 Final line search alpha, max atom move = 1 1.41315e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.063 | 13.063 | 13.063 | 0.0 | 90.13 Neigh | 0.25823 | 0.25823 | 0.25823 | 0.0 | 1.78 Comm | 0.40613 | 0.40613 | 0.40613 | 0.0 | 2.80 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.01 Other | | 0.7644 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46237 ave 46237 max 46237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46237 Ave neighs/atom = 398.595 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 : 1414633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414633 -334.81767 -334.81767 57.760008 96.070754 -251.45637 328.66564 -334.81767 0 1414700 -334.81861 -334.81861 -14.272971 -3.6063908 -10.245132 -28.96739 -334.81861 0 1414800 -334.81862 -334.81862 -0.20229613 1.6063582 -0.67703037 -1.5362162 -334.81862 0 1414900 -334.81863 -334.81863 0.024179971 -0.38662188 0.53084339 -0.071681595 -334.81863 0 1415000 -334.81863 -334.81863 -0.020033899 -0.041209422 -0.016763596 -0.0021286801 -334.81863 0 1415100 -334.81863 -334.81863 -0.013615502 -0.032334301 -0.0040319489 -0.004480258 -334.81863 0 1415200 -334.81863 -334.81863 0.0017856178 0.0099369003 -0.013709592 0.0091295449 -334.81863 0 1415300 -334.81863 -334.81863 0.007497109 0.0038534552 0.011422224 0.0072156477 -334.81863 0 1415400 -334.81863 -334.81863 4.560387e-05 -0.00060836944 0.0008140013 -6.8820251e-05 -334.81863 0 1415480 -334.81863 -334.81863 -8.3697396e-07 -5.1287495e-07 -1.2141385e-06 -7.8390838e-07 -334.81863 0 Loop time of 24.2235 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 = -334.817665938 -334.818625356 -334.818625356 Force two-norm initial, final = 0.522167 1.85724e-09 Force max component initial, final = 0.392292 1.4496e-09 Final line search alpha, max atom move = 1 1.4496e-09 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.144 | 22.144 | 22.144 | 0.0 | 91.42 Neigh | 0.32674 | 0.32674 | 0.32674 | 0.0 | 1.35 Comm | 0.36167 | 0.36167 | 0.36167 | 0.0 | 1.49 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.022231 | 0.022231 | 0.022231 | 0.0 | 0.09 Other | | 1.368 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46202 ave 46202 max 46202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46202 Ave neighs/atom = 398.293 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 : 1415480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415480 -334.73424 -334.73424 99.912811 -19.085228 -206.29281 525.11647 -334.73424 0 1415500 -334.73606 -334.73606 2.5263867 6.0651338 -21.265759 22.779786 -334.73606 0 1415600 -334.73636 -334.73636 0.28102875 -0.44499256 0.48566867 0.80241013 -334.73636 0 1415700 -334.73637 -334.73637 0.84794178 2.1926805 0.34903783 0.0021070589 -334.73637 0 1415800 -334.73637 -334.73637 1.7446606 0.9588685 2.9204311 1.3546821 -334.73637 0 1415900 -334.73637 -334.73637 0.022835124 0.051473817 0.0010945961 0.015936958 -334.73637 0 1416000 -334.73637 -334.73637 0.00094049977 0.0016046627 0.00068879818 0.00052803844 -334.73637 0 1416100 -334.73637 -334.73637 2.5446151e-08 3.2781701e-07 4.4033105e-07 -6.918096e-07 -334.73637 0 1416141 -334.73637 -334.73637 -1.8998374e-08 -6.7771264e-08 -5.1206344e-08 6.1982486e-08 -334.73637 0 Loop time of 19.5911 on 1 procs for 661 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.734236198 -334.736368001 -334.736368001 Force two-norm initial, final = 0.699643 6.43679e-10 Force max component initial, final = 0.626828 1.84455e-10 Final line search alpha, max atom move = 1 1.84455e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.668 | 17.668 | 17.668 | 0.0 | 90.19 Neigh | 0.66869 | 0.66869 | 0.66869 | 0.0 | 3.41 Comm | 0.48307 | 0.48307 | 0.48307 | 0.0 | 2.47 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0014744 | 0.0014744 | 0.0014744 | 0.0 | 0.01 Other | | 0.7691 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46190 ave 46190 max 46190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46190 Ave neighs/atom = 398.19 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 : 1416141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416141 -334.62824 -334.62824 124.64677 -116.23101 -172.48822 662.65953 -334.62824 0 1416200 -334.63153 -334.63153 -7.11379 -10.583699 -20.378378 9.6207063 -334.63153 0 1416300 -334.63165 -334.63165 3.9535034 7.4774924 0.2385254 4.1444924 -334.63165 0 1416400 -334.63165 -334.63165 0.39998158 1.0017031 -0.24028731 0.43852892 -334.63165 0 1416500 -334.63165 -334.63165 0.13329288 0.33352868 -0.049393443 0.11574339 -334.63165 0 1416600 -334.63165 -334.63165 0.0054996996 0.01251222 0.021555196 -0.017568318 -334.63165 0 1416700 -334.63165 -334.63165 0.00095981188 0.00055663087 0.0010290815 0.0012937232 -334.63165 0 1416800 -334.63165 -334.63165 5.0040912e-06 1.2722268e-05 1.3026366e-05 -1.073636e-05 -334.63165 0 1416900 -334.63165 -334.63165 -5.7300738e-07 -8.8745692e-07 -6.8346991e-07 -1.480953e-07 -334.63165 0 1417000 -334.63165 -334.63165 2.3570951e-08 -6.2371973e-09 6.9399295e-08 7.5507549e-09 -334.63165 0 1417078 -334.63165 -334.63165 4.727216e-09 7.8428955e-10 6.9189477e-09 6.4784106e-09 -334.63165 0 Loop time of 27.0367 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 = -334.628235365 -334.631647868 -334.631647868 Force two-norm initial, final = 0.86358 1.15511e-11 Force max component initial, final = 0.791131 8.26255e-12 Final line search alpha, max atom move = 1 8.26255e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.718 | 24.718 | 24.718 | 0.0 | 91.43 Neigh | 0.48094 | 0.48094 | 0.48094 | 0.0 | 1.78 Comm | 0.56367 | 0.56367 | 0.56367 | 0.0 | 2.08 Output | 0.020703 | 0.020703 | 0.020703 | 0.0 | 0.08 Modify | 0.0020528 | 0.0020528 | 0.0020528 | 0.0 | 0.01 Other | | 1.251 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46129 ave 46129 max 46129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46129 Ave neighs/atom = 397.664 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 : 1417078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417078 -334.50661 -334.50661 157.02249 -192.99176 -135.68195 799.74119 -334.50661 0 1417100 -334.51066 -334.51066 13.289999 76.063725 0.4564938 -36.650222 -334.51066 0 1417200 -334.51115 -334.51115 1.3785877 1.4298054 2.6516495 0.054308265 -334.51115 0 1417300 -334.51117 -334.51117 0.46306037 0.42735463 0.52334188 0.43848462 -334.51117 0 1417400 -334.51117 -334.51117 -0.055300573 -0.02618021 -0.029992753 -0.10972876 -334.51117 0 1417500 -334.51117 -334.51117 -0.00021792584 -0.002468694 0.0014054797 0.00040943677 -334.51117 0 1417579 -334.51117 -334.51117 1.4706396e-05 1.9333529e-05 -5.3086308e-05 7.7871968e-05 -334.51117 0 Loop time of 14.9418 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 = -334.506606237 -334.511170798 -334.511170798 Force two-norm initial, final = 1.03447 1.19017e-07 Force max component initial, final = 0.95497 9.29653e-08 Final line search alpha, max atom move = 1 9.29653e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.287 | 13.287 | 13.287 | 0.0 | 88.92 Neigh | 0.81664 | 0.81664 | 0.81664 | 0.0 | 5.47 Comm | 0.22951 | 0.22951 | 0.22951 | 0.0 | 1.54 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.01 Other | | 0.6075 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46300 ave 46300 max 46300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46300 Ave neighs/atom = 399.138 Neighbor list builds = 91 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417579 -334.37727 -334.37727 169.29854 -256.87608 -104.73852 869.51023 -334.37727 0 1417600 -334.38188 -334.38188 22.502532 192.20697 -85.101989 -39.597389 -334.38188 0 1417700 -334.38249 -334.38249 -6.5673814 2.3721355 -7.7919654 -14.282314 -334.38249 0 1417800 -334.3825 -334.3825 1.8641194 0.61659737 3.503646 1.4721148 -334.3825 0 1417900 -334.3825 -334.3825 1.472393 0.69443211 0.20939542 3.5133516 -334.3825 0 1418000 -334.3825 -334.3825 0.11541875 0.15093969 0.089297263 0.10601928 -334.3825 0 1418100 -334.3825 -334.3825 -0.053740327 -0.021799063 -0.064291005 -0.075130912 -334.3825 0 1418200 -334.3825 -334.3825 -0.00086616382 -0.00095959073 0.013035335 -0.014674236 -334.3825 0 1418287 -334.3825 -334.3825 0.0042116525 0.0055586228 0.0049642421 0.0021120926 -334.3825 0 Loop time of 20.8074 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 = -334.377265479 -334.38250255 -334.38250255 Force two-norm initial, final = 1.13121 9.28008e-06 Force max component initial, final = 1.03853 6.64257e-06 Final line search alpha, max atom move = 1 6.64257e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.621 | 18.621 | 18.621 | 0.0 | 89.49 Neigh | 0.7442 | 0.7442 | 0.7442 | 0.0 | 3.58 Comm | 0.51872 | 0.51872 | 0.51872 | 0.0 | 2.49 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.022039 | 0.022039 | 0.022039 | 0.0 | 0.11 Other | | 0.9009 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46302 ave 46302 max 46302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46302 Ave neighs/atom = 399.155 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418287 -334.24746 -334.24746 177.18437 -289.97562 -74.478837 896.00756 -334.24746 0 1418300 -334.25181 -334.25181 83.433801 211.76745 37.030963 1.5029857 -334.25181 0 1418400 -334.25281 -334.25281 3.833827 13.264921 -7.5169232 5.7534831 -334.25281 0 1418500 -334.25282 -334.25282 0.67352285 -0.79775477 1.4627212 1.3556021 -334.25282 0 1418600 -334.25282 -334.25282 -0.099061238 -0.24335885 0.39225922 -0.44608408 -334.25282 0 1418700 -334.25282 -334.25282 0.02083666 0.067533922 0.035703361 -0.040727302 -334.25282 0 1418800 -334.25282 -334.25282 0.0079911071 0.014699878 -0.026384716 0.035658159 -334.25282 0 1418900 -334.25282 -334.25282 0.0091268215 0.024451363 0.0021517156 0.00077738584 -334.25282 0 1419000 -334.25282 -334.25282 2.3610737e-06 -0.00065632001 0.00061595148 4.7451758e-05 -334.25282 0 1419100 -334.25282 -334.25282 5.8570278e-09 2.116722e-09 -5.0543831e-09 2.0508744e-08 -334.25282 0 1419200 -334.25282 -334.25282 1.2255332e-08 1.2287672e-08 2.8164251e-08 -3.6859285e-09 -334.25282 0 1419276 -334.25282 -334.25282 -4.7547761e-09 -3.4464185e-08 9.9022471e-10 1.9209632e-08 -334.25282 0 Loop time of 28.3115 on 1 procs for 989 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.2474594 -334.252818601 -334.252818601 Force two-norm initial, final = 1.1696 4.83256e-11 Force max component initial, final = 1.07046 4.11972e-11 Final line search alpha, max atom move = 1 4.11972e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.123 | 26.123 | 26.123 | 0.0 | 92.27 Neigh | 0.53607 | 0.53607 | 0.53607 | 0.0 | 1.89 Comm | 0.36722 | 0.36722 | 0.36722 | 0.0 | 1.30 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.0021057 | 0.0021057 | 0.0021057 | 0.0 | 0.01 Other | | 1.283 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46234 ave 46234 max 46234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46234 Ave neighs/atom = 398.569 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 : 1419276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419276 -334.12344 -334.12344 171.15092 -296.74255 -56.292786 866.4881 -334.12344 0 1419300 -334.12785 -334.12785 -6.3378262 -12.782532 -13.853698 7.6227516 -334.12785 0 1419400 -334.12836 -334.12836 14.205627 3.6316435 6.7375373 32.247699 -334.12836 0 1419500 -334.12837 -334.12837 0.56480175 -0.015870238 4.2906694 -2.5803939 -334.12837 0 1419600 -334.12837 -334.12837 -0.41245129 0.66434933 -1.8747909 -0.026912309 -334.12837 0 1419700 -334.12837 -334.12837 -0.0073401502 -0.045982027 0.17582703 -0.15186545 -334.12837 0 1419800 -334.12837 -334.12837 -0.0061463542 0.010589868 -0.011635981 -0.01739295 -334.12837 0 1419900 -334.12837 -334.12837 0.0001128248 -6.5217325e-05 0.0001602795 0.00024341223 -334.12837 0 1419988 -334.12837 -334.12837 -0.00025803855 -0.00026013118 -0.0002598569 -0.00025412758 -334.12837 0 Loop time of 20.7533 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 = -334.123441587 -334.128374713 -334.128374713 Force two-norm initial, final = 1.13587 5.3569e-07 Force max component initial, final = 1.0355 3.11037e-07 Final line search alpha, max atom move = 1 3.11037e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.706 | 18.706 | 18.706 | 0.0 | 90.13 Neigh | 0.7067 | 0.7067 | 0.7067 | 0.0 | 3.41 Comm | 0.27352 | 0.27352 | 0.27352 | 0.0 | 1.32 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.021868 | 0.021868 | 0.021868 | 0.0 | 0.11 Other | | 1.045 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46172 ave 46172 max 46172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46172 Ave neighs/atom = 398.034 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 : 1419988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419988 -334.00994 -334.00994 158.25402 -298.71302 -36.852451 810.32754 -334.00994 0 1420000 -334.01319 -334.01319 16.72228 -103.93325 101.20068 52.899404 -334.01319 0 1420100 -334.01407 -334.01407 23.481362 25.603986 8.2238699 36.61623 -334.01407 0 1420200 -334.01411 -334.01411 -0.42802377 2.133683 -2.3049361 -1.1128182 -334.01411 0 1420300 -334.01411 -334.01411 0.28314835 0.74101371 -0.0095573847 0.11798873 -334.01411 0 1420400 -334.01411 -334.01411 -0.29582491 -0.65439816 -0.25013591 0.017059339 -334.01411 0 1420500 -334.01411 -334.01411 -0.0045149769 -0.0076383438 0.0076241242 -0.013530711 -334.01411 0 1420600 -334.01411 -334.01411 0.0048476492 0.0020944843 0.0011605412 0.011287922 -334.01411 0 1420650 -334.01411 -334.01411 0.00068730555 0.0003386046 0.0011393735 0.00058393854 -334.01411 0 Loop time of 19.311 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 = -334.009943346 -334.014111561 -334.014111561 Force two-norm initial, final = 1.06874 1.62852e-06 Force max component initial, final = 0.968666 1.36228e-06 Final line search alpha, max atom move = 1 1.36228e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.679 | 17.679 | 17.679 | 0.0 | 91.55 Neigh | 0.55964 | 0.55964 | 0.55964 | 0.0 | 2.90 Comm | 0.42047 | 0.42047 | 0.42047 | 0.0 | 2.18 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0014477 | 0.0014477 | 0.0014477 | 0.0 | 0.01 Other | | 0.6498 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46137 ave 46137 max 46137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46137 Ave neighs/atom = 397.733 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 : 1420650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420650 -333.91056 -333.91056 140.05465 -279.7674 -26.194201 726.12555 -333.91056 0 1420700 -333.91363 -333.91363 5.7096704 15.990686 -10.128864 11.267189 -333.91363 0 1420800 -333.91378 -333.91378 -0.96790842 -6.5163702 -13.050201 16.662846 -333.91378 0 1420900 -333.91379 -333.91379 -0.70552185 -0.69610428 0.47537558 -1.8958369 -333.91379 0 1421000 -333.91379 -333.91379 -0.70250103 -0.092535836 -0.96672088 -1.0482464 -333.91379 0 1421100 -333.91379 -333.91379 -0.4386454 -0.50996743 -0.44202677 -0.363942 -333.91379 0 1421200 -333.91379 -333.91379 -0.10083244 0.012509793 -0.37080144 0.055794315 -333.91379 0 1421300 -333.91379 -333.91379 -0.021472839 -0.044505691 0.030400787 -0.050313613 -333.91379 0 1421400 -333.91379 -333.91379 -0.00086763843 -0.0088887525 -0.002789414 0.0090752513 -333.91379 0 1421500 -333.91379 -333.91379 -4.1010955e-06 3.6673279e-05 2.0036737e-05 -6.9013303e-05 -333.91379 0 1421545 -333.91379 -333.91379 2.3858293e-05 0.00017181072 0.00010164258 -0.00020187842 -333.91379 0 Loop time of 26.5244 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 = -333.910560364 -333.913789951 -333.913789951 Force two-norm initial, final = 0.961552 3.42117e-07 Force max component initial, final = 0.868247 2.4136e-07 Final line search alpha, max atom move = 1 2.4136e-07 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.416 | 23.416 | 23.416 | 0.0 | 88.28 Neigh | 1.3629 | 1.3629 | 1.3629 | 0.0 | 5.14 Comm | 0.47621 | 0.47621 | 0.47621 | 0.0 | 1.80 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.0020039 | 0.0020039 | 0.0020039 | 0.0 | 0.01 Other | | 1.267 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46087 ave 46087 max 46087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46087 Ave neighs/atom = 397.302 Neighbor list builds = 158 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421545 -333.82777 -333.82777 116.5672 -237.47499 -17.601167 604.77777 -333.82777 0 1421600 -333.82995 -333.82995 6.9168735 -7.4238561 17.633993 10.540484 -333.82995 0 1421700 -333.83001 -333.83001 -1.1967097 -0.79897402 -4.6316999 1.840545 -333.83001 0 1421800 -333.83001 -333.83001 -3.373435 -4.4227052 -4.0037569 -1.6938431 -333.83001 0 1421900 -333.83002 -333.83002 0.27610757 0.29698412 0.24469542 0.28664318 -333.83002 0 1422000 -333.83002 -333.83002 0.00012951143 0.00011276436 0.00013698506 0.00013878486 -333.83002 0 1422100 -333.83002 -333.83002 4.9137453e-08 1.1808462e-05 8.4798199e-06 -2.0140869e-05 -333.83002 0 1422200 -333.83002 -333.83002 9.1321815e-09 -4.8055327e-08 6.7512895e-08 7.9389768e-09 -333.83002 0 1422300 -333.83002 -333.83002 4.0050187e-08 7.7181268e-08 -9.8725875e-08 1.4169517e-07 -333.83002 0 1422340 -333.83002 -333.83002 3.6037262e-09 -8.4041322e-10 2.3582712e-09 9.2933204e-09 -333.83002 0 Loop time of 22.864 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 = -333.82777245 -333.830015073 -333.830015073 Force two-norm initial, final = 0.802791 1.70103e-11 Force max component initial, final = 0.723322 1.11138e-11 Final line search alpha, max atom move = 1 1.11138e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.75 | 20.75 | 20.75 | 0.0 | 90.75 Neigh | 0.46439 | 0.46439 | 0.46439 | 0.0 | 2.03 Comm | 0.44106 | 0.44106 | 0.44106 | 0.0 | 1.93 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.022153 | 0.022153 | 0.022153 | 0.0 | 0.10 Other | | 1.186 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 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 : 1422340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422340 -333.76333 -333.76333 88.752049 -193.6333 -8.4486141 468.33807 -333.76333 0 1422400 -333.76464 -333.76464 -11.928444 -13.234744 -5.7445278 -16.806061 -333.76464 0 1422500 -333.76468 -333.76468 2.4895085 1.6290701 3.0424383 2.7970172 -333.76468 0 1422600 -333.76468 -333.76468 0.95302713 1.12975 -1.8924941 3.6218255 -333.76468 0 1422700 -333.76469 -333.76469 -0.093865255 -0.13156052 0.089642106 -0.23967735 -333.76469 0 1422800 -333.76469 -333.76469 -0.0014515583 -0.0057690772 0.0030534059 -0.0016390038 -333.76469 0 1422846 -333.76469 -333.76469 -0.0037344881 -0.0032783006 -0.0052927597 -0.002632404 -333.76469 0 Loop time of 14.8164 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 = -333.763332174 -333.764685136 -333.764685136 Force two-norm initial, final = 0.625989 8.41758e-06 Force max component initial, final = 0.560251 6.33214e-06 Final line search alpha, max atom move = 1 6.33214e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.413 | 13.413 | 13.413 | 0.0 | 90.53 Neigh | 0.47584 | 0.47584 | 0.47584 | 0.0 | 3.21 Comm | 0.16207 | 0.16207 | 0.16207 | 0.0 | 1.09 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.021541 | 0.021541 | 0.021541 | 0.0 | 0.15 Other | | 0.7432 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46084 ave 46084 max 46084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46084 Ave neighs/atom = 397.276 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 : 1422846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422846 -333.71859 -333.71859 62.205989 -141.66105 2.1456301 326.13339 -333.71859 0 1422900 -333.71923 -333.71923 2.1475034 -1.2481202 -5.4475662 13.138197 -333.71923 0 1423000 -333.71925 -333.71925 0.23726849 1.5741587 -0.98504767 0.12269449 -333.71925 0 1423100 -333.71925 -333.71925 -0.0088860883 -0.0046599344 -0.030577996 0.0085796658 -333.71925 0 1423200 -333.71925 -333.71925 -6.9062186e-05 -0.00042621597 -1.9714861e-05 0.00023874427 -333.71925 0 1423235 -333.71925 -333.71925 -0.054752339 -0.037449746 -0.065705457 -0.061101812 -333.71925 0 Loop time of 11.1521 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.718592456 -333.719252234 -333.719252234 Force two-norm initial, final = 0.438998 0.000116519 Force max component initial, final = 0.3902 7.86181e-05 Final line search alpha, max atom move = 1 7.86181e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.067 | 10.067 | 10.067 | 0.0 | 90.27 Neigh | 0.32133 | 0.32133 | 0.32133 | 0.0 | 2.88 Comm | 0.23866 | 0.23866 | 0.23866 | 0.0 | 2.14 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.01 Other | | 0.5237 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 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 : 1423235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423235 -333.69438 -333.69438 36.165278 -75.837803 5.0236055 179.31003 -333.69438 0 1423300 -333.69458 -333.69458 1.3086716 -3.5077704 3.5596279 3.8741573 -333.69458 0 1423400 -333.69459 -333.69459 0.48490767 1.1147862 0.44141827 -0.10148148 -333.69459 0 1423500 -333.69459 -333.69459 -0.1360799 -0.23787832 -0.10375566 -0.066605708 -333.69459 0 1423571 -333.69459 -333.69459 -0.058848841 -0.068529788 -0.070774732 -0.037242001 -333.69459 0 Loop time of 9.74233 on 1 procs for 336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.694382002 -333.694585597 -333.694585597 Force two-norm initial, final = 0.24058 0.000128826 Force max component initial, final = 0.214558 8.46905e-05 Final line search alpha, max atom move = 1 8.46905e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7833 | 8.7833 | 8.7833 | 0.0 | 90.16 Neigh | 0.20795 | 0.20795 | 0.20795 | 0.0 | 2.13 Comm | 0.23833 | 0.23833 | 0.23833 | 0.0 | 2.45 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.01 Other | | 0.5119 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46076 ave 46076 max 46076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46076 Ave neighs/atom = 397.207 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 : 1423571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423571 -333.69107 -333.69107 2.9651564 -12.137528 1.9655557 19.067441 -333.69107 0 1423600 -333.69109 -333.69109 -1.9800836 -2.7538179 0.080676672 -3.2671094 -333.69109 0 1423700 -333.69109 -333.69109 -0.3174826 -0.73996052 -1.4552237 1.2427365 -333.69109 0 1423800 -333.69109 -333.69109 0.80078869 1.2166097 -0.12770698 1.3134634 -333.69109 0 1423900 -333.69109 -333.69109 0.69114837 1.231071 0.87354085 -0.031166739 -333.69109 0 1424000 -333.69109 -333.69109 0.077194437 0.3642752 0.1467543 -0.27944619 -333.69109 0 1424100 -333.69109 -333.69109 -0.042701298 -0.02571453 -0.039138678 -0.063250687 -333.69109 0 1424200 -333.69109 -333.69109 -0.00031778534 -0.0014412267 6.8657923e-05 0.0004192128 -333.69109 0 1424300 -333.69109 -333.69109 6.3562398e-07 -0.0001112077 4.65058e-05 6.660877e-05 -333.69109 0 1424400 -333.69109 -333.69109 6.9933837e-08 1.0489563e-07 5.2550666e-08 5.2355216e-08 -333.69109 0 1424456 -333.69109 -333.69109 -1.2040752e-09 -1.6613808e-09 4.4920953e-09 -6.4429399e-09 -333.69109 0 Loop time of 24.8486 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.691074367 -333.69109146 -333.69109146 Force two-norm initial, final = 0.0318101 1.21698e-11 Force max component initial, final = 0.0228171 7.70994e-12 Final line search alpha, max atom move = 1 7.70994e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.981 | 22.981 | 22.981 | 0.0 | 92.49 Neigh | 0.093057 | 0.093057 | 0.093057 | 0.0 | 0.37 Comm | 0.48422 | 0.48422 | 0.48422 | 0.0 | 1.95 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.022235 | 0.022235 | 0.022235 | 0.0 | 0.09 Other | | 1.267 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46096 ave 46096 max 46096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46096 Ave neighs/atom = 397.379 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 : 1424456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424456 -333.70869 -333.70869 -26.437778 47.505486 1.3293169 -128.14814 -333.70869 0 1424500 -333.70879 -333.70879 4.1789739 0.041818975 6.7381194 5.7569832 -333.70879 0 1424600 -333.7088 -333.7088 -1.8313676 -5.3164558 2.8498511 -3.0274982 -333.7088 0 1424700 -333.7088 -333.7088 0.29911183 0.44151065 0.8040752 -0.34825035 -333.7088 0 1424800 -333.7088 -333.7088 0.27238902 0.34004494 -0.51499623 0.99211834 -333.7088 0 1424900 -333.7088 -333.7088 -0.011140425 0.02315571 -0.054633097 -0.0019438882 -333.7088 0 1425000 -333.7088 -333.7088 -2.9713508e-05 -4.6294446e-05 -1.1580464e-05 -3.1265612e-05 -333.7088 0 1425100 -333.7088 -333.7088 -1.7317393e-07 -3.9332999e-07 1.1731944e-07 -2.4351123e-07 -333.7088 0 1425179 -333.7088 -333.7088 -5.5797985e-08 8.2140942e-08 -1.8286563e-07 -6.6669264e-08 -333.7088 0 Loop time of 20.6627 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 = -333.708687337 -333.708799013 -333.708799013 Force two-norm initial, final = 0.169321 2.57708e-10 Force max component initial, final = 0.15335 2.18821e-10 Final line search alpha, max atom move = 1 2.18821e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.106 | 19.106 | 19.106 | 0.0 | 92.46 Neigh | 0.31914 | 0.31914 | 0.31914 | 0.0 | 1.54 Comm | 0.39719 | 0.39719 | 0.39719 | 0.0 | 1.92 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.017904 | 0.017904 | 0.017904 | 0.0 | 0.09 Other | | 0.8225 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46128 ave 46128 max 46128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46128 Ave neighs/atom = 397.655 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 : 1425179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425179 -333.74699 -333.74699 -58.713425 101.88413 4.8766994 -282.9011 -333.74699 0 1425200 -333.7474 -333.7474 3.8428417 22.607957 -6.420079 -4.6593526 -333.7474 0 1425300 -333.74748 -333.74748 -3.4157957 -3.4062644 -4.3446427 -2.4964798 -333.74748 0 1425400 -333.74748 -333.74748 0.0030483218 -0.2063102 0.0074801067 0.20797506 -333.74748 0 1425500 -333.74748 -333.74748 0.00021883136 0.00082638702 0.0014202733 -0.0015901662 -333.74748 0 1425516 -333.74748 -333.74748 0.00073131692 0.0011521783 0.00078497976 0.00025679266 -333.74748 0 Loop time of 9.90668 on 1 procs for 337 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.746993373 -333.747479804 -333.747479804 Force two-norm initial, final = 0.371115 2.10152e-06 Force max component initial, final = 0.338521 1.37847e-06 Final line search alpha, max atom move = 1 1.37847e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7705 | 8.7705 | 8.7705 | 0.0 | 88.53 Neigh | 0.41994 | 0.41994 | 0.41994 | 0.0 | 4.24 Comm | 0.20747 | 0.20747 | 0.20747 | 0.0 | 2.09 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.01 Other | | 0.5079 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46133 ave 46133 max 46133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46133 Ave neighs/atom = 397.698 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 : 1425516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425516 -333.80534 -333.80534 -75.869729 170.2213 9.8381085 -407.66859 -333.80534 0 1425600 -333.8064 -333.8064 -3.3041871 3.2291189 -2.2798339 -10.861846 -333.8064 0 1425700 -333.80641 -333.80641 -1.8324552 -1.226325 -2.194457 -2.0765836 -333.80641 0 1425800 -333.80641 -333.80641 0.1262292 0.42311762 0.63834387 -0.68277389 -333.80641 0 1425900 -333.80641 -333.80641 -0.18297281 -0.42299565 -0.23565885 0.10973608 -333.80641 0 1425976 -333.80641 -333.80641 -0.0018957368 -0.012140913 0.014393358 -0.0079396555 -333.80641 0 Loop time of 13.8168 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.805340572 -333.806411983 -333.806411983 Force two-norm initial, final = 0.545793 3.535e-05 Force max component initial, final = 0.487767 1.72197e-05 Final line search alpha, max atom move = 1 1.72197e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.52 | 11.52 | 11.52 | 0.0 | 83.38 Neigh | 0.9 | 0.9 | 0.9 | 0.0 | 6.51 Comm | 0.42166 | 0.42166 | 0.42166 | 0.0 | 3.05 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.021425 | 0.021425 | 0.021425 | 0.0 | 0.16 Other | | 0.9536 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46134 ave 46134 max 46134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46134 Ave neighs/atom = 397.707 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 : 1425976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425976 -333.88256 -333.88256 -96.12454 212.55423 26.213775 -527.14162 -333.88256 0 1426000 -333.88415 -333.88415 -17.425622 -100.46848 31.783238 16.408381 -333.88415 0 1426100 -333.88438 -333.88438 -17.678001 -15.620387 -25.853274 -11.560342 -333.88438 0 1426200 -333.88441 -333.88441 -2.860328 1.4921633 -4.9365805 -5.1365667 -333.88441 0 1426300 -333.88441 -333.88441 1.053005 0.68566456 -0.064263948 2.5376142 -333.88441 0 1426400 -333.88441 -333.88441 1.4331305 0.98478465 1.4576108 1.8569962 -333.88441 0 1426500 -333.88441 -333.88441 0.15055974 0.16242032 0.16905407 0.12020483 -333.88441 0 1426600 -333.88441 -333.88441 -0.10654303 -0.20287836 -0.17586982 0.059119083 -333.88441 0 1426700 -333.88441 -333.88441 -0.0093164447 -0.024839591 0.040565821 -0.043675564 -333.88441 0 1426800 -333.88441 -333.88441 0.00023147509 -0.00039487262 0.0010396858 4.9612102e-05 -333.88441 0 1426900 -333.88441 -333.88441 0.0027089395 0.0026892497 0.0016615276 0.0037760411 -333.88441 0 1427000 -333.88441 -333.88441 0.00033087127 0.00019066124 -0.00017384651 0.00097579909 -333.88441 0 1427100 -333.88441 -333.88441 7.0856006e-05 0.00016845676 -0.0002670801 0.00031119135 -333.88441 0 1427200 -333.88441 -333.88441 -1.1081381e-08 -1.9207561e-07 1.727803e-07 -1.3948832e-08 -333.88441 0 1427249 -333.88441 -333.88441 -1.6169369e-08 -2.3837903e-08 -1.2589034e-08 -1.2081169e-08 -333.88441 0 Loop time of 37.5074 on 1 procs for 1273 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.882558027 -333.884412134 -333.884412134 Force two-norm initial, final = 0.703375 4.5518e-11 Force max component initial, final = 0.630625 2.8508e-11 Final line search alpha, max atom move = 1 2.8508e-11 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.514 | 33.514 | 33.514 | 0.0 | 89.35 Neigh | 1.5195 | 1.5195 | 1.5195 | 0.0 | 4.05 Comm | 0.82482 | 0.82482 | 0.82482 | 0.0 | 2.20 Output | 0.021034 | 0.021034 | 0.021034 | 0.0 | 0.06 Modify | 0.0029402 | 0.0029402 | 0.0029402 | 0.0 | 0.01 Other | | 1.626 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46121 ave 46121 max 46121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46121 Ave neighs/atom = 397.595 Neighbor list builds = 198 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427249 -333.97721 -333.97721 -119.45291 252.70599 29.669462 -640.73419 -333.97721 0 1427300 -333.97978 -333.97978 -7.5656871 6.8823194 -16.376468 -13.202913 -333.97978 0 1427400 -333.97994 -333.97994 -7.3636449 -12.731658 -9.0542699 -0.3050067 -333.97994 0 1427500 -333.97995 -333.97995 -3.2399064 -2.857091 -6.9196456 0.057017248 -333.97995 0 1427600 -333.97995 -333.97995 0.51977733 0.77872736 0.30296746 0.47763718 -333.97995 0 1427700 -333.97995 -333.97995 0.087184424 0.14045164 0.098316599 0.022785035 -333.97995 0 1427793 -333.97995 -333.97995 -0.011328943 -0.083395456 0.0051601142 0.044248512 -333.97995 0 Loop time of 16.4055 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 = -333.977206726 -333.979953941 -333.979953941 Force two-norm initial, final = 0.852036 0.000113278 Force max component initial, final = 0.766373 9.97079e-05 Final line search alpha, max atom move = 1 9.97079e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.218 | 14.218 | 14.218 | 0.0 | 86.67 Neigh | 1.143 | 1.143 | 1.143 | 0.0 | 6.97 Comm | 0.30589 | 0.30589 | 0.30589 | 0.0 | 1.86 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.01 Other | | 0.7369 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46146 ave 46146 max 46146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46146 Ave neighs/atom = 397.81 Neighbor list builds = 126 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 : 1427793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427793 -334.08661 -334.08661 -145.32382 278.4042 32.962129 -747.33778 -334.08661 0 1427800 -334.08906 -334.08906 55.554306 6.2999383 65.000046 95.362935 -334.08906 0 1427900 -334.09026 -334.09026 -43.975193 -61.1319 -35.224341 -35.56934 -334.09026 0 1428000 -334.09035 -334.09035 -1.4750821 -2.102774 -0.75283637 -1.569636 -334.09035 0 1428100 -334.09035 -334.09035 -0.37086343 -0.40061676 -0.23459225 -0.47738127 -334.09035 0 1428200 -334.09036 -334.09036 -0.029166325 -0.47249163 0.11640651 0.26858615 -334.09036 0 1428300 -334.09036 -334.09036 0.067647668 0.034618879 0.11896478 0.049359342 -334.09036 0 1428400 -334.09036 -334.09036 -0.0016449346 -0.0025848079 -0.0011671377 -0.0011828584 -334.09036 0 1428449 -334.09036 -334.09036 2.4644135e-05 6.5992436e-05 7.238144e-05 -6.4441471e-05 -334.09036 0 Loop time of 19.4083 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.086605111 -334.090355201 -334.090355201 Force two-norm initial, final = 0.985793 4.00511e-07 Force max component initial, final = 0.893686 8.65388e-08 Final line search alpha, max atom move = 1 8.65388e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.101 | 17.101 | 17.101 | 0.0 | 88.11 Neigh | 1.115 | 1.115 | 1.115 | 0.0 | 5.74 Comm | 0.44768 | 0.44768 | 0.44768 | 0.0 | 2.31 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0014858 | 0.0014858 | 0.0014858 | 0.0 | 0.01 Other | | 0.7423 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7457 ave 7457 max 7457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46152 ave 46152 max 46152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46152 Ave neighs/atom = 397.862 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 : 1428449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428449 -334.20779 -334.20779 -149.95489 302.27971 45.730276 -797.87466 -334.20779 0 1428500 -334.21191 -334.21191 -2.0450894 -50.039665 -78.913579 122.81798 -334.21191 0 1428600 -334.21223 -334.21223 -32.057434 -23.418498 -29.576348 -43.177456 -334.21223 0 1428700 -334.21224 -334.21224 -1.6670444 -0.35444891 -2.8674005 -1.779284 -334.21224 0 1428800 -334.21224 -334.21224 -0.49244402 -0.34418685 -0.58552269 -0.54762251 -334.21224 0 1428900 -334.21224 -334.21224 -0.0026197257 0.15658927 -0.21391093 0.049462488 -334.21224 0 1428984 -334.21224 -334.21224 0.011396081 -0.063746882 0.024332788 0.073602337 -334.21224 0 Loop time of 16.056 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 = -334.207792112 -334.21223991 -334.21223991 Force two-norm initial, final = 1.0563 0.000127073 Force max component initial, final = 0.953866 8.80087e-05 Final line search alpha, max atom move = 1 8.80087e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.838 | 13.838 | 13.838 | 0.0 | 86.18 Neigh | 1.1174 | 1.1174 | 1.1174 | 0.0 | 6.96 Comm | 0.36511 | 0.36511 | 0.36511 | 0.0 | 2.27 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.01 Other | | 0.7345 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46164 ave 46164 max 46164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46164 Ave neighs/atom = 397.966 Neighbor list builds = 118 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428984 -334.3361 -334.3361 -162.49528 279.41834 65.023637 -831.92783 -334.3361 0 1429000 -334.33998 -334.33998 -133.81898 -205.41702 16.429011 -212.46892 -334.33998 0 1429100 -334.34096 -334.34096 19.709074 4.487752 -1.4782185 56.117687 -334.34096 0 1429200 -334.3411 -334.3411 -3.7359644 -2.4028148 -6.552739 -2.2523394 -334.3411 0 1429300 -334.3411 -334.3411 0.49267232 0.60304373 -0.16310012 1.0380733 -334.3411 0 1429400 -334.3411 -334.3411 0.051877527 0.53773069 -1.101901 0.71980292 -334.3411 0 1429500 -334.3411 -334.3411 -0.0037642312 0.067056335 -0.0064045899 -0.071944439 -334.3411 0 1429600 -334.3411 -334.3411 0.00029655843 -0.0018576046 0.00050288759 0.0022443923 -334.3411 0 1429700 -334.3411 -334.3411 7.6858251e-06 1.4898557e-05 -2.0113612e-06 1.0170279e-05 -334.3411 0 1429800 -334.3411 -334.3411 -1.606954e-07 -4.9992481e-08 -1.5679277e-07 -2.7530095e-07 -334.3411 0 1429900 -334.3411 -334.3411 4.0991233e-09 2.7466495e-09 6.7361942e-09 2.8145262e-09 -334.3411 0 1429943 -334.3411 -334.3411 -6.17904e-09 2.6288191e-09 1.7960268e-09 -2.2961966e-08 -334.3411 0 Loop time of 28.7331 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.33610477 -334.341104585 -334.341104585 Force two-norm initial, final = 1.08892 2.84841e-11 Force max component initial, final = 0.994311 2.74495e-11 Final line search alpha, max atom move = 1 2.74495e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.046 | 25.046 | 25.046 | 0.0 | 87.17 Neigh | 1.7737 | 1.7737 | 1.7737 | 0.0 | 6.17 Comm | 0.45609 | 0.45609 | 0.45609 | 0.0 | 1.59 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.0021636 | 0.0021636 | 0.0021636 | 0.0 | 0.01 Other | | 1.454 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46233 ave 46233 max 46233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46233 Ave neighs/atom = 398.56 Neighbor list builds = 192 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429943 -334.46614 -334.46614 -154.45752 265.83001 88.842884 -818.04545 -334.46614 0 1430000 -334.4708 -334.4708 -16.553124 -24.980281 13.649541 -38.328632 -334.4708 0 1430100 -334.47114 -334.47114 1.6821758 -0.67856782 1.8375524 3.8875429 -334.47114 0 1430200 -334.47116 -334.47116 0.1494214 -1.292368 -0.080255291 1.8208875 -334.47116 0 1430300 -334.47116 -334.47116 -0.056874581 -0.20489631 0.18930214 -0.15502958 -334.47116 0 1430400 -334.47116 -334.47116 0.018080774 -0.21377344 0.27136884 -0.003353072 -334.47116 0 1430500 -334.47116 -334.47116 -0.23548328 -0.30950276 -0.08286692 -0.31408016 -334.47116 0 1430600 -334.47116 -334.47116 0.0033349482 0.059895599 0.053762034 -0.10365279 -334.47116 0 1430700 -334.47116 -334.47116 0.0002132636 -0.01468546 -0.0035933265 0.018918577 -334.47116 0 1430800 -334.47116 -334.47116 -2.2688041e-05 -2.1155826e-05 -3.5757526e-05 -1.1150773e-05 -334.47116 0 1430900 -334.47116 -334.47116 -2.5259873e-06 -5.4074843e-06 6.7325865e-07 -2.8437363e-06 -334.47116 0 1431000 -334.47116 -334.47116 2.1880593e-09 -4.9377576e-09 1.4417955e-08 -2.9160194e-09 -334.47116 0 1431002 -334.47116 -334.47116 -3.4252849e-08 -5.5647749e-08 -4.0046705e-08 -7.0640916e-09 -334.47116 0 Loop time of 31.1051 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 = -334.466144315 -334.471157269 -334.471157269 Force two-norm initial, final = 1.07105 8.32163e-11 Force max component initial, final = 0.977434 6.64544e-11 Final line search alpha, max atom move = 1 6.64544e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.689 | 27.689 | 27.689 | 0.0 | 89.02 Neigh | 1.2263 | 1.2263 | 1.2263 | 0.0 | 3.94 Comm | 0.59269 | 0.59269 | 0.59269 | 0.0 | 1.91 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.00 Modify | 0.0023091 | 0.0023091 | 0.0023091 | 0.0 | 0.01 Other | | 1.594 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46225 ave 46225 max 46225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46225 Ave neighs/atom = 398.491 Neighbor list builds = 139 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 : 1431002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431002 -334.59087 -334.59087 -151.73207 200.41872 121.58537 -777.20029 -334.59087 0 1431100 -334.59544 -334.59544 -0.62466481 0.62684699 -5.6310514 3.13021 -334.59544 0 1431200 -334.59545 -334.59545 0.51396164 -1.8372377 0.88623477 2.4928879 -334.59545 0 1431300 -334.59545 -334.59545 0.042165226 0.075814463 0.0021959316 0.048485283 -334.59545 0 1431400 -334.59545 -334.59545 -0.0041302569 -0.0036555816 -0.0059285678 -0.0028066212 -334.59545 0 1431500 -334.59545 -334.59545 -0.00034909582 -0.0011086465 -0.00062609862 0.00068745765 -334.59545 0 1431584 -334.59545 -334.59545 -1.431491e-06 -1.3491881e-06 -1.3443999e-06 -1.6008851e-06 -334.59545 0 Loop time of 16.9062 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.59087212 -334.595447183 -334.595447183 Force two-norm initial, final = 1.00627 4.16921e-09 Force max component initial, final = 0.92838 1.91273e-09 Final line search alpha, max atom move = 1 1.91273e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.405 | 15.405 | 15.405 | 0.0 | 91.12 Neigh | 0.44941 | 0.44941 | 0.44941 | 0.0 | 2.66 Comm | 0.19236 | 0.19236 | 0.19236 | 0.0 | 1.14 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.01 Other | | 0.858 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46053 ave 46053 max 46053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46053 Ave neighs/atom = 397.009 Neighbor list builds = 65 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431584 -334.70279 -334.70279 -131.6477 136.21498 154.36796 -685.52603 -334.70279 0 1431600 -334.70578 -334.70578 -66.104556 -170.67575 -88.82877 61.190852 -334.70578 0 1431700 -334.70643 -334.70643 -1.0790791 -1.4041608 -0.75749687 -1.0755798 -334.70643 0 1431800 -334.70644 -334.70644 1.2281139 0.55425898 1.9500534 1.1800293 -334.70644 0 1431900 -334.70644 -334.70644 -1.3893344 -1.4026287 -1.5185346 -1.2468398 -334.70644 0 1432000 -334.70644 -334.70644 -0.23202854 -0.51594715 -0.058281403 -0.12185706 -334.70644 0 1432100 -334.70644 -334.70644 -0.0042423936 -0.062576215 0.02498616 0.024862874 -334.70644 0 1432192 -334.70644 -334.70644 -0.0047052465 -0.0057430731 -0.0059154207 -0.0024572458 -334.70644 0 Loop time of 17.778 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 = -334.702794847 -334.706436663 -334.706436663 Force two-norm initial, final = 0.887738 1.22524e-05 Force max component initial, final = 0.818672 7.06247e-06 Final line search alpha, max atom move = 1 7.06247e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.009 | 16.009 | 16.009 | 0.0 | 90.05 Neigh | 0.5891 | 0.5891 | 0.5891 | 0.0 | 3.31 Comm | 0.32986 | 0.32986 | 0.32986 | 0.0 | 1.86 Output | 0.020679 | 0.020679 | 0.020679 | 0.0 | 0.12 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.01 Other | | 0.8279 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46074 ave 46074 max 46074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46074 Ave neighs/atom = 397.19 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 : 1432192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432192 -334.79458 -334.79458 -106.85767 50.511947 185.22316 -556.30811 -334.79458 0 1432200 -334.79621 -334.79621 -27.353265 140.36862 -77.831511 -144.59691 -334.79621 0 1432300 -334.79701 -334.79701 1.7757602 -2.2532384 -6.3784725 13.958991 -334.79701 0 1432400 -334.79703 -334.79703 -0.50827005 -3.2986334 -0.88963431 2.6634576 -334.79703 0 1432500 -334.79703 -334.79703 0.05296571 0.047592987 0.028873241 0.082430902 -334.79703 0 1432596 -334.79703 -334.79703 0.0068529483 0.01692832 0.0064995782 -0.0028690537 -334.79703 0 Loop time of 12.1989 on 1 procs for 404 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794581707 -334.797032575 -334.797032575 Force two-norm initial, final = 0.729457 3.21208e-05 Force max component initial, final = 0.664223 2.02072e-05 Final line search alpha, max atom move = 1 2.02072e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.39 | 10.39 | 10.39 | 0.0 | 85.17 Neigh | 0.95654 | 0.95654 | 0.95654 | 0.0 | 7.84 Comm | 0.10327 | 0.10327 | 0.10327 | 0.0 | 0.85 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.01 Other | | 0.7479 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46114 ave 46114 max 46114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46114 Ave neighs/atom = 397.534 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432596 -334.86036 -334.86036 -72.148365 -52.627625 219.26449 -383.08196 -334.86036 0 1432600 -334.86111 -334.86111 201.85173 160.60795 235.139 209.80826 -334.86111 0 1432700 -334.8616 -334.8616 5.0695981 3.7972534 2.9957345 8.4158062 -334.8616 0 1432800 -334.86162 -334.86162 1.1435091 1.2051507 1.1828884 1.0424882 -334.86162 0 1432900 -334.86162 -334.86162 -0.064911909 0.51020121 -0.54954842 -0.15538851 -334.86162 0 1433000 -334.86162 -334.86162 0.17786776 -0.0073420644 0.16135229 0.37959306 -334.86162 0 1433100 -334.86162 -334.86162 -0.0028842082 -0.010041456 -0.0030000142 0.0043888455 -334.86162 0 1433200 -334.86162 -334.86162 -0.00068374281 -0.00056303046 -0.00019986935 -0.0012883286 -334.86162 0 1433213 -334.86162 -334.86162 -0.00020999335 -0.00017637158 -0.00011599741 -0.00033761108 -334.86162 0 Loop time of 18.0827 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 = -334.860361465 -334.861619143 -334.861619143 Force two-norm initial, final = 0.548817 4.8323e-07 Force max component initial, final = 0.457319 4.03097e-07 Final line search alpha, max atom move = 1 4.03097e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.275 | 16.275 | 16.275 | 0.0 | 90.00 Neigh | 0.75318 | 0.75318 | 0.75318 | 0.0 | 4.17 Comm | 0.24996 | 0.24996 | 0.24996 | 0.0 | 1.38 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 0.01 Other | | 0.8028 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 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 : 1433213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433213 -334.89671 -334.89671 -33.581692 -155.45841 249.79682 -195.08349 -334.89671 0 1433300 -334.89712 -334.89712 3.1286797 2.0530225 3.6156068 3.7174097 -334.89712 0 1433400 -334.89713 -334.89713 -1.3529498 -0.87632549 -0.59932836 -2.5831956 -334.89713 0 1433500 -334.89713 -334.89713 -0.56482922 -0.34095346 -1.593298 0.23976379 -334.89713 0 1433600 -334.89713 -334.89713 -0.0022775513 -0.23504279 -0.028848832 0.25705896 -334.89713 0 1433700 -334.89713 -334.89713 0.14646566 0.28912836 0.10776436 0.042504258 -334.89713 0 1433800 -334.89713 -334.89713 0.011353797 0.032394534 0.026795614 -0.025128758 -334.89713 0 1433900 -334.89713 -334.89713 -0.030606481 -0.024039301 -0.04123688 -0.02654326 -334.89713 0 1434000 -334.89713 -334.89713 -1.1372845e-07 5.3302708e-08 -2.1066791e-07 -1.8382014e-07 -334.89713 0 1434100 -334.89713 -334.89713 -8.7047316e-09 -1.9367129e-09 -1.0282262e-08 -1.389522e-08 -334.89713 0 1434140 -334.89713 -334.89713 -1.8988157e-08 -1.8726991e-08 2.6961498e-09 -4.0933628e-08 -334.89713 0 Loop time of 26.2571 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.896714997 -334.897125547 -334.897125547 Force two-norm initial, final = 0.428562 5.47358e-11 Force max component initial, final = 0.298171 4.88646e-11 Final line search alpha, max atom move = 1 4.88646e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.149 | 24.149 | 24.149 | 0.0 | 91.97 Neigh | 0.32505 | 0.32505 | 0.32505 | 0.0 | 1.24 Comm | 0.56272 | 0.56272 | 0.56272 | 0.0 | 2.14 Output | 0.020689 | 0.020689 | 0.020689 | 0.0 | 0.08 Modify | 0.022517 | 0.022517 | 0.022517 | 0.0 | 0.09 Other | | 1.177 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 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 : 1434140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434140 -334.90378 -334.90378 -12.259043 -255.02621 260.34497 -42.095894 -334.90378 0 1434200 -334.90389 -334.90389 -0.62196453 0.43202462 -0.50762081 -1.7902974 -334.90389 0 1434300 -334.90389 -334.90389 0.20088293 2.4973112 -0.59853149 -1.2961309 -334.90389 0 1434400 -334.90389 -334.90389 0.13946899 0.35010325 -0.001648549 0.069952266 -334.90389 0 1434500 -334.90389 -334.90389 -0.063862779 -0.024752177 -0.11791012 -0.048926035 -334.90389 0 1434600 -334.90389 -334.90389 0.0050924604 -0.045760732 -0.020023675 0.081061788 -334.90389 0 1434700 -334.90389 -334.90389 -0.026668901 -0.010418303 -0.026060214 -0.043528187 -334.90389 0 1434800 -334.90389 -334.90389 0.0036905065 -0.0027897717 0.0060991596 0.0077621315 -334.90389 0 1434900 -334.90389 -334.90389 -0.00052522546 -0.00085298692 6.9855731e-05 -0.00079254519 -334.90389 0 1435000 -334.90389 -334.90389 -7.3641131e-08 -3.7728331e-08 -1.2447946e-07 -5.87156e-08 -334.90389 0 1435100 -334.90389 -334.90389 1.0840083e-08 1.3218236e-08 2.3335348e-08 -4.0333337e-09 -334.90389 0 1435200 -334.90389 -334.90389 9.4155277e-09 -8.9699592e-10 1.0207821e-08 1.8935759e-08 -334.90389 0 1435252 -334.90389 -334.90389 -9.2562426e-10 3.162153e-10 7.2257353e-10 -3.8156616e-09 -334.90389 0 Loop time of 31.4258 on 1 procs for 1112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.903782115 -334.903891814 -334.903891814 Force two-norm initial, final = 0.438442 6.20941e-12 Force max component initial, final = 0.310747 4.55439e-12 Final line search alpha, max atom move = 1 4.55439e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.94 | 28.94 | 28.94 | 0.0 | 92.09 Neigh | 0.09506 | 0.09506 | 0.09506 | 0.0 | 0.30 Comm | 0.6172 | 0.6172 | 0.6172 | 0.0 | 1.96 Output | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.00 Modify | 0.0024536 | 0.0024536 | 0.0024536 | 0.0 | 0.01 Other | | 1.77 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46084 ave 46084 max 46084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46084 Ave neighs/atom = 397.276 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 : 1435252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435252 -334.88527 -334.88527 13.568817 -332.8656 260.19178 113.38027 -334.88527 0 1435300 -334.88549 -334.88549 -4.913026 -3.8214895 -5.6508633 -5.2667251 -334.88549 0 1435400 -334.8855 -334.8855 -1.0214677 -2.4822204 0.33086942 -0.91305224 -334.8855 0 1435500 -334.8855 -334.8855 -0.45317037 0.56240576 -1.0101906 -0.91172629 -334.8855 0 1435600 -334.8855 -334.8855 -0.57946634 -1.2503341 -0.71978197 0.23171708 -334.8855 0 1435700 -334.8855 -334.8855 0.015794597 0.009092379 0.013828738 0.024462672 -334.8855 0 1435800 -334.8855 -334.8855 0.00012374922 -0.0023947579 -5.2146817e-05 0.0028181523 -334.8855 0 1435900 -334.8855 -334.8855 0.00012853503 0.0004306454 -0.00011552538 7.0485071e-05 -334.8855 0 1436000 -334.8855 -334.8855 -1.2269422e-07 -2.7058379e-06 3.7900112e-06 -1.452256e-06 -334.8855 0 1436050 -334.8855 -334.8855 1.2109777e-08 6.7952842e-08 -4.2549037e-10 -3.1198023e-08 -334.8855 0 Loop time of 22.7389 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 = -334.885271303 -334.885500235 -334.885500235 Force two-norm initial, final = 0.523977 9.33404e-11 Force max component initial, final = 0.3973 8.11351e-11 Final line search alpha, max atom move = 1 8.11351e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.892 | 20.892 | 20.892 | 0.0 | 91.88 Neigh | 0.17035 | 0.17035 | 0.17035 | 0.0 | 0.75 Comm | 0.54829 | 0.54829 | 0.54829 | 0.0 | 2.41 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.001766 | 0.001766 | 0.001766 | 0.0 | 0.01 Other | | 1.126 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46038 ave 46038 max 46038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46038 Ave neighs/atom = 396.879 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 : 1436050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436050 -334.84713 -334.84713 46.611276 -369.66649 268.84801 240.65231 -334.84713 0 1436100 -334.84768 -334.84768 -6.4924372 -12.388411 8.2095003 -15.2984 -334.84768 0 1436200 -334.84771 -334.84771 0.039217343 -0.34953749 0.50858885 -0.041399338 -334.84771 0 1436300 -334.84771 -334.84771 0.35036452 0.48050693 0.20115298 0.36943366 -334.84771 0 1436400 -334.84771 -334.84771 -0.0015298589 -0.018333746 0.027496198 -0.013752028 -334.84771 0 1436500 -334.84771 -334.84771 -0.0010936398 -0.0010547618 -0.0011211797 -0.001104978 -334.84771 0 1436518 -334.84771 -334.84771 -1.3080464e-06 -1.1908697e-05 -3.3924731e-05 4.1909289e-05 -334.84771 0 Loop time of 13.6571 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 = -334.847131626 -334.847708737 -334.847708737 Force two-norm initial, final = 0.622566 1.58724e-07 Force max component initial, final = 0.441233 5.00183e-08 Final line search alpha, max atom move = 1 5.00183e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.947 | 11.947 | 11.947 | 0.0 | 87.48 Neigh | 0.80041 | 0.80041 | 0.80041 | 0.0 | 5.86 Comm | 0.3258 | 0.3258 | 0.3258 | 0.0 | 2.39 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.01 Other | | 0.583 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45824 ave 45824 max 45824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45824 Ave neighs/atom = 395.034 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 : 1436518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436518 -334.89264 -334.89264 -55.964909 7.9364647 102.03093 -277.86212 -334.89264 0 1436600 -334.89326 -334.89326 -15.003126 -13.919329 -25.792256 -5.2977933 -334.89326 0 1436700 -334.89327 -334.89327 0.46078052 1.8527807 0.20715967 -0.67759877 -334.89327 0 1436800 -334.89327 -334.89327 -0.03895531 -0.38615109 0.0069679739 0.26231718 -334.89327 0 1436900 -334.89327 -334.89327 0.0047225824 0.0159351 -0.019069387 0.017302035 -334.89327 0 1437000 -334.89327 -334.89327 -0.00014423643 0.00040791835 -0.0007699837 -7.0643949e-05 -334.89327 0 1437100 -334.89327 -334.89327 -1.6920578e-06 -3.6791517e-06 -2.7915935e-07 -1.1178624e-06 -334.89327 0 1437200 -334.89327 -334.89327 -4.2954538e-09 -2.3510431e-08 2.4410366e-08 -1.3786297e-08 -334.89327 0 1437300 -334.89327 -334.89327 1.5663688e-09 2.7727137e-09 1.2115802e-08 -1.0189409e-08 -334.89327 0 1437400 -334.89327 -334.89327 -1.3997381e-09 -5.3611999e-09 8.234899e-10 3.3849581e-10 -334.89327 0 1437422 -334.89327 -334.89327 3.9823987e-10 -1.1410245e-09 -2.8364334e-10 2.6193875e-09 -334.89327 0 Loop time of 25.4783 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.892643782 -334.893267979 -334.893267979 Force two-norm initial, final = 0.367016 3.78636e-12 Force max component initial, final = 0.331677 3.12702e-12 Final line search alpha, max atom move = 1 3.12702e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.59 | 23.59 | 23.59 | 0.0 | 92.59 Neigh | 0.30717 | 0.30717 | 0.30717 | 0.0 | 1.21 Comm | 0.50043 | 0.50043 | 0.50043 | 0.0 | 1.96 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.0020061 | 0.0020061 | 0.0020061 | 0.0 | 0.01 Other | | 1.078 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45820 ave 45820 max 45820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45820 Ave neighs/atom = 395 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 : 1437422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437422 -334.84831 -334.84831 55.460844 -399.20413 288.13705 277.44961 -334.84831 0 1437500 -334.84905 -334.84905 0.32738998 0.2013347 -0.42027559 1.2011108 -334.84905 0 1437600 -334.84905 -334.84905 0.19801504 1.9957072 0.227153 -1.6288151 -334.84905 0 1437700 -334.84905 -334.84905 -0.0035541666 -0.004188012 0.0023345451 -0.008809033 -334.84905 0 1437800 -334.84905 -334.84905 0.00012443229 0.0025053057 0.0026044945 -0.0047365033 -334.84905 0 1437900 -334.84905 -334.84905 7.9553059e-07 6.2126013e-06 -7.3833722e-06 3.5573627e-06 -334.84905 0 1437918 -334.84905 -334.84905 -6.9545799e-09 2.5807369e-08 -2.9751664e-08 -1.6919445e-08 -334.84905 0 Loop time of 14.2494 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 = -334.848312633 -334.849048556 -334.849048556 Force two-norm initial, final = 0.681788 2.24e-10 Force max component initial, final = 0.476483 4.92758e-11 Final line search alpha, max atom move = 1 4.92758e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.921 | 12.921 | 12.921 | 0.0 | 90.68 Neigh | 0.28558 | 0.28558 | 0.28558 | 0.0 | 2.00 Comm | 0.15859 | 0.15859 | 0.15859 | 0.0 | 1.11 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.00 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.01 Other | | 0.8829 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45816 ave 45816 max 45816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45816 Ave neighs/atom = 394.966 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 : 1437918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437918 -334.79706 -334.79706 71.701687 -371.4786 262.05152 324.53214 -334.79706 0 1438000 -334.79796 -334.79796 -9.60447 -20.790539 -3.8084923 -4.2143785 -334.79796 0 1438100 -334.79796 -334.79796 -0.46653363 -0.21389617 -0.09776278 -1.0879419 -334.79796 0 1438200 -334.79796 -334.79796 -0.011667053 0.33142546 -0.19092345 -0.17550317 -334.79796 0 1438300 -334.79796 -334.79796 0.1110148 0.12537872 0.055426535 0.15223914 -334.79796 0 1438400 -334.79796 -334.79796 0.012606887 0.010560921 0.0043972512 0.02286249 -334.79796 0 1438500 -334.79796 -334.79796 0.0035702436 0.0054861627 0.003498236 0.0017263319 -334.79796 0 1438600 -334.79796 -334.79796 1.2732385e-05 9.077813e-06 1.7965385e-05 1.1153957e-05 -334.79796 0 1438700 -334.79796 -334.79796 2.3881162e-08 1.13929e-08 3.4904031e-08 2.5346555e-08 -334.79796 0 1438800 -334.79796 -334.79796 -2.1308743e-09 -2.5243463e-09 -2.482677e-09 -1.3855996e-09 -334.79796 0 1438822 -334.79796 -334.79796 -2.9223788e-09 -4.4193892e-10 -9.2794605e-10 -7.3972514e-09 -334.79796 0 Loop time of 25.9083 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 = -334.797058465 -334.797964605 -334.797964605 Force two-norm initial, final = 0.676512 1.1062e-11 Force max component initial, final = 0.443423 8.82898e-12 Final line search alpha, max atom move = 1 8.82898e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.499 | 23.499 | 23.499 | 0.0 | 90.70 Neigh | 0.42852 | 0.42852 | 0.42852 | 0.0 | 1.65 Comm | 0.57171 | 0.57171 | 0.57171 | 0.0 | 2.21 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.0018988 | 0.0018988 | 0.0018988 | 0.0 | 0.01 Other | | 1.407 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45821 ave 45821 max 45821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45821 Ave neighs/atom = 395.009 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 : 1438822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438822 -334.74576 -334.74576 72.443393 -336.47876 226.12749 327.68145 -334.74576 0 1438900 -334.74663 -334.74663 -4.8584729 6.8479022 -4.3346853 -17.088636 -334.74663 0 1439000 -334.74664 -334.74664 -0.8692922 -0.33762698 -0.862167 -1.4080826 -334.74664 0 1439100 -334.74664 -334.74664 0.16348537 -0.17758996 -0.28351508 0.95156116 -334.74664 0 1439200 -334.74664 -334.74664 -0.014762431 -0.021892348 -0.049972322 0.027577378 -334.74664 0 1439300 -334.74664 -334.74664 -0.039352111 -0.036771309 -0.036063374 -0.045221651 -334.74664 0 1439342 -334.74664 -334.74664 -0.00019391647 -0.0025037879 -0.0017880312 0.0037100696 -334.74664 0 Loop time of 15.0792 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 = -334.745761444 -334.746641618 -334.746641618 Force two-norm initial, final = 0.632824 8.70959e-06 Force max component initial, final = 0.401685 4.4286e-06 Final line search alpha, max atom move = 1 4.4286e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.916 | 13.916 | 13.916 | 0.0 | 92.29 Neigh | 0.44148 | 0.44148 | 0.44148 | 0.0 | 2.93 Comm | 0.24698 | 0.24698 | 0.24698 | 0.0 | 1.64 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.01 Other | | 0.4734 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45579 ave 45579 max 45579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45579 Ave neighs/atom = 392.922 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439342 -334.69984 -334.69984 45.467516 -310.35593 175.9824 270.77607 -334.69984 0 1439400 -334.70049 -334.70049 0.40800339 10.142444 -7.9980094 -0.92042402 -334.70049 0 1439500 -334.70051 -334.70051 -0.61838403 -0.16414202 -2.2738403 0.58283025 -334.70051 0 1439600 -334.70051 -334.70051 -0.10397818 0.34961871 -0.62129923 -0.040254016 -334.70051 0 1439700 -334.70051 -334.70051 0.010648125 0.10334757 0.12295022 -0.19435342 -334.70051 0 1439800 -334.70051 -334.70051 0.046655835 0.15253614 0.037800331 -0.050368965 -334.70051 0 1439900 -334.70051 -334.70051 -0.057328771 -0.08358633 -0.067869335 -0.020530647 -334.70051 0 1440000 -334.70051 -334.70051 0.029779478 0.017752114 -0.029714189 0.10130051 -334.70051 0 1440100 -334.70051 -334.70051 0.0054221862 0.026581136 0.032529789 -0.042844367 -334.70051 0 1440200 -334.70051 -334.70051 2.2068595e-06 -1.5061004e-05 -4.2714539e-06 2.5953036e-05 -334.70051 0 1440280 -334.70051 -334.70051 3.1481353e-08 2.8957428e-07 -1.7954492e-07 -1.55853e-08 -334.70051 0 Loop time of 26.9558 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 = -334.699843545 -334.700513162 -334.700513162 Force two-norm initial, final = 0.54437 4.17209e-10 Force max component initial, final = 0.370537 3.45841e-10 Final line search alpha, max atom move = 1 3.45841e-10 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.112 | 25.112 | 25.112 | 0.0 | 93.16 Neigh | 0.47784 | 0.47784 | 0.47784 | 0.0 | 1.77 Comm | 0.38825 | 0.38825 | 0.38825 | 0.0 | 1.44 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.0022297 | 0.0022297 | 0.0022297 | 0.0 | 0.01 Other | | 0.9756 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45590 ave 45590 max 45590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45590 Ave neighs/atom = 393.017 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440280 -334.66337 -334.66337 37.113518 -239.43987 131.54872 219.2317 -334.66337 0 1440300 -334.66374 -334.66374 -4.9030386 -3.7024779 -0.65406747 -10.35257 -334.66374 0 1440400 -334.66379 -334.66379 0.88880709 -2.0322912 3.5012766 1.1974359 -334.66379 0 1440500 -334.66379 -334.66379 0.20890997 -0.38868017 1.2360792 -0.22066907 -334.66379 0 1440600 -334.66379 -334.66379 0.023966187 -0.013265336 0.027791258 0.057372639 -334.66379 0 1440700 -334.66379 -334.66379 0.00089194359 0.0025730985 -0.00071773582 0.00082046806 -334.66379 0 1440709 -334.66379 -334.66379 -0.00056314344 -0.00056241618 -0.00051312961 -0.00061388454 -334.66379 0 Loop time of 12.3368 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 = -334.663371667 -334.663787872 -334.663787872 Force two-norm initial, final = 0.426042 1.17081e-06 Force max component initial, final = 0.28589 7.32917e-07 Final line search alpha, max atom move = 1 7.32917e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.272 | 11.272 | 11.272 | 0.0 | 91.37 Neigh | 0.33717 | 0.33717 | 0.33717 | 0.0 | 2.73 Comm | 0.13578 | 0.13578 | 0.13578 | 0.0 | 1.10 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.021346 | 0.021346 | 0.021346 | 0.0 | 0.17 Other | | 0.5699 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45620 ave 45620 max 45620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45620 Ave neighs/atom = 393.276 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 : 1440709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440709 -334.63929 -334.63929 19.645965 -168.15507 84.912641 142.18033 -334.63929 0 1440800 -334.63947 -334.63947 -0.30625271 -2.6662087 1.3486274 0.3988232 -334.63947 0 1440900 -334.63947 -334.63947 -0.083272953 -1.2113677 0.92023842 0.041310381 -334.63947 0 1441000 -334.63947 -334.63947 0.028759591 0.68282569 -0.49750207 -0.099044854 -334.63947 0 1441100 -334.63947 -334.63947 0.10968419 0.49795788 -0.15354778 -0.015357542 -334.63947 0 1441200 -334.63947 -334.63947 0.0082322813 0.039655731 -0.02425357 0.0092946828 -334.63947 0 1441273 -334.63947 -334.63947 -0.00033010834 -0.00012976782 -0.00058263119 -0.00027792602 -334.63947 0 Loop time of 16.0404 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.639292217 -334.639473406 -334.639473406 Force two-norm initial, final = 0.286824 1.14429e-06 Force max component initial, final = 0.200787 6.95663e-07 Final line search alpha, max atom move = 1 6.95663e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.759 | 14.759 | 14.759 | 0.0 | 92.01 Neigh | 0.067491 | 0.067491 | 0.067491 | 0.0 | 0.42 Comm | 0.22703 | 0.22703 | 0.22703 | 0.0 | 1.42 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.01 Other | | 0.985 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45620 ave 45620 max 45620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45620 Ave neighs/atom = 393.276 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 : 1441273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441273 -334.62939 -334.62939 1.4809946 -68.624469 37.187813 35.87964 -334.62939 0 1441300 -334.62941 -334.62941 0.55327432 -3.2600656 5.4056119 -0.48572341 -334.62941 0 1441400 -334.62941 -334.62941 0.25420838 -0.36496521 0.60008316 0.52750718 -334.62941 0 1441500 -334.62941 -334.62941 0.23527316 0.019495782 0.33177836 0.35454535 -334.62941 0 1441600 -334.62941 -334.62941 -0.009009836 0.11856628 -0.13700343 -0.0085923516 -334.62941 0 1441700 -334.62941 -334.62941 -2.9022979e-05 -5.7974753e-05 -3.2108249e-05 3.0140636e-06 -334.62941 0 1441800 -334.62941 -334.62941 7.0630364e-08 1.9472862e-06 -1.6352377e-06 -1.0015747e-07 -334.62941 0 1441813 -334.62941 -334.62941 4.9912991e-08 -1.0793019e-07 -5.8395037e-08 3.160642e-07 -334.62941 0 Loop time of 15.2863 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 = -334.629386757 -334.629414835 -334.629414835 Force two-norm initial, final = 0.105071 6.42255e-10 Force max component initial, final = 0.0819442 3.77404e-10 Final line search alpha, max atom move = 1 3.77404e-10 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.058 | 14.058 | 14.058 | 0.0 | 91.96 Neigh | 0.052397 | 0.052397 | 0.052397 | 0.0 | 0.34 Comm | 0.31001 | 0.31001 | 0.31001 | 0.0 | 2.03 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.042045 | 0.042045 | 0.042045 | 0.0 | 0.28 Other | | 0.8238 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45631 ave 45631 max 45631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45631 Ave neighs/atom = 393.371 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 : 1441813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441813 -334.63443 -334.63443 -10.958611 19.683889 -24.640789 -27.918933 -334.63443 0 1441900 -334.63445 -334.63445 -0.4058288 -0.16864202 -1.0959068 0.047062368 -334.63445 0 1442000 -334.63445 -334.63445 0.12688237 0.20976632 0.1878013 -0.016920506 -334.63445 0 1442100 -334.63445 -334.63445 -0.011432611 -0.14436032 0.089796787 0.020265703 -334.63445 0 1442200 -334.63445 -334.63445 0.011436144 0.03272389 -0.0029394294 0.0045239727 -334.63445 0 1442268 -334.63445 -334.63445 0.00048395107 0.00078300643 0.00040797224 0.00026087452 -334.63445 0 Loop time of 12.979 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 = -334.634433732 -334.634445808 -334.634445808 Force two-norm initial, final = 0.052424 1.15619e-06 Force max component initial, final = 0.033338 9.34958e-07 Final line search alpha, max atom move = 1 9.34958e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.259 | 12.259 | 12.259 | 0.0 | 94.45 Neigh | 0.058835 | 0.058835 | 0.058835 | 0.0 | 0.45 Comm | 0.19325 | 0.19325 | 0.19325 | 0.0 | 1.49 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.01 Other | | 0.4669 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45655 ave 45655 max 45655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45655 Ave neighs/atom = 393.578 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 : 1442268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442268 -334.654 -334.654 -25.993772 114.32581 -69.745322 -122.5618 -334.654 0 1442300 -334.65411 -334.65411 -1.8247323 11.415451 -2.6751968 -14.214451 -334.65411 0 1442400 -334.65412 -334.65412 0.073489012 -0.32099763 1.11986 -0.57839531 -334.65412 0 1442500 -334.65412 -334.65412 0.091968918 0.45830472 -0.047121471 -0.1352765 -334.65412 0 1442600 -334.65412 -334.65412 0.010559024 0.019565769 -0.016395505 0.028506806 -334.65412 0 1442700 -334.65412 -334.65412 0.00023615963 0.0010371963 0.00055245142 -0.00088116888 -334.65412 0 1442800 -334.65412 -334.65412 7.4268021e-09 1.2429025e-07 -2.8983792e-08 -7.3026053e-08 -334.65412 0 1442900 -334.65412 -334.65412 6.6037355e-09 4.7577145e-09 -1.0962968e-08 2.601646e-08 -334.65412 0 1442979 -334.65412 -334.65412 -1.4889971e-10 -1.8680633e-08 7.6475601e-09 1.0586373e-08 -334.65412 0 Loop time of 20.3926 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.653996973 -334.654121238 -334.654121238 Force two-norm initial, final = 0.221231 2.73304e-11 Force max component initial, final = 0.146349 2.23032e-11 Final line search alpha, max atom move = 1 2.23032e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.52 | 18.52 | 18.52 | 0.0 | 90.82 Neigh | 0.27305 | 0.27305 | 0.27305 | 0.0 | 1.34 Comm | 0.48947 | 0.48947 | 0.48947 | 0.0 | 2.40 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.001929 | 0.001929 | 0.001929 | 0.0 | 0.01 Other | | 1.108 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45694 ave 45694 max 45694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45694 Ave neighs/atom = 393.914 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 : 1442979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442979 -334.68653 -334.68653 -40.405502 200.53563 -122.5158 -199.23634 -334.68653 0 1443000 -334.68681 -334.68681 2.914644 4.9593485 -15.351748 19.136331 -334.68681 0 1443100 -334.68688 -334.68688 -0.41955306 1.006832 -1.1746965 -1.0907947 -334.68688 0 1443200 -334.68688 -334.68688 -0.16471273 -0.38777319 -0.22671423 0.12034925 -334.68688 0 1443300 -334.68688 -334.68688 -0.014296716 -0.0051424886 -0.01334372 -0.024403938 -334.68688 0 1443400 -334.68688 -334.68688 8.2578902e-07 0.00019528056 -0.000194783 1.9798053e-06 -334.68688 0 1443474 -334.68688 -334.68688 5.9977824e-06 -1.5128266e-06 6.0501634e-06 1.345601e-05 -334.68688 0 Loop time of 14.4682 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 = -334.686534706 -334.686878924 -334.686878924 Force two-norm initial, final = 0.374943 1.77764e-08 Force max component initial, final = 0.239447 1.6068e-08 Final line search alpha, max atom move = 1 1.6068e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.078 | 13.078 | 13.078 | 0.0 | 90.39 Neigh | 0.42971 | 0.42971 | 0.42971 | 0.0 | 2.97 Comm | 0.36348 | 0.36348 | 0.36348 | 0.0 | 2.51 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.01 Other | | 0.5955 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45717 ave 45717 max 45717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45717 Ave neighs/atom = 394.112 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 : 1443474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443474 -334.7295 -334.7295 -39.290627 283.72427 -161.6442 -239.95195 -334.7295 0 1443500 -334.73002 -334.73002 25.793468 13.580589 27.857138 35.942676 -334.73002 0 1443600 -334.73005 -334.73005 5.1320911 5.5048431 1.8218534 8.0695767 -334.73005 0 1443700 -334.73006 -334.73006 -0.91305548 1.4831595 -3.3142246 -0.90810131 -334.73006 0 1443800 -334.73006 -334.73006 -0.44909278 -0.2326505 -0.36674844 -0.7478794 -334.73006 0 1443900 -334.73006 -334.73006 0.020424966 0.050473056 -0.012769963 0.023571805 -334.73006 0 1444000 -334.73006 -334.73006 0.001286872 0.012496847 -0.0071959296 -0.0014403012 -334.73006 0 1444022 -334.73006 -334.73006 0.00060626765 -0.00043167054 0.00135689 0.00089358346 -334.73006 0 Loop time of 16.0552 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 = -334.729495983 -334.730063389 -334.730063389 Force two-norm initial, final = 0.492817 3.51538e-06 Force max component initial, final = 0.338755 1.62022e-06 Final line search alpha, max atom move = 1 1.62022e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.445 | 14.445 | 14.445 | 0.0 | 89.97 Neigh | 0.45986 | 0.45986 | 0.45986 | 0.0 | 2.86 Comm | 0.40186 | 0.40186 | 0.40186 | 0.0 | 2.50 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0013466 | 0.0013466 | 0.0013466 | 0.0 | 0.01 Other | | 0.7468 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45715 ave 45715 max 45715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45715 Ave neighs/atom = 394.095 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 : 1444022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444022 -334.77907 -334.77907 -55.664463 336.22665 -204.72974 -298.4903 -334.77907 0 1444100 -334.77986 -334.77986 -6.556713 -7.4194479 -7.2359721 -5.0147191 -334.77986 0 1444200 -334.77987 -334.77987 -0.67579216 -1.1752045 -0.77992286 -0.072249119 -334.77987 0 1444300 -334.77987 -334.77987 0.079536132 -0.4673757 1.4212256 -0.71524146 -334.77987 0 1444400 -334.77987 -334.77987 0.046792882 0.067528449 0.33552877 -0.26267857 -334.77987 0 1444500 -334.77987 -334.77987 0.0074026602 0.0099795914 0.0037537428 0.0084746465 -334.77987 0 1444547 -334.77987 -334.77987 -0.00085879298 -0.00081954001 0.0019938609 -0.0037506998 -334.77987 0 Loop time of 15.3217 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 = -334.779072975 -334.77986677 -334.77986677 Force two-norm initial, final = 0.599654 7.38372e-06 Force max component initial, final = 0.401416 4.47839e-06 Final line search alpha, max atom move = 1 4.47839e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.714 | 13.714 | 13.714 | 0.0 | 89.51 Neigh | 0.23517 | 0.23517 | 0.23517 | 0.0 | 1.53 Comm | 0.32488 | 0.32488 | 0.32488 | 0.0 | 2.12 Output | 0.020597 | 0.020597 | 0.020597 | 0.0 | 0.13 Modify | 0.021533 | 0.021533 | 0.021533 | 0.0 | 0.14 Other | | 1.006 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45963 ave 45963 max 45963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45963 Ave neighs/atom = 396.233 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444547 -334.83029 -334.83029 -62.197928 363.75062 -243.34976 -306.99464 -334.83029 0 1444600 -334.83113 -334.83113 -8.4560428 -7.418774 -7.1184073 -10.830947 -334.83113 0 1444700 -334.83117 -334.83117 0.87364604 0.90584146 -0.04360448 1.7587012 -334.83117 0 1444800 -334.83117 -334.83117 0.0027939762 -0.22417305 -0.54553152 0.7780865 -334.83117 0 1444900 -334.83117 -334.83117 0.028177848 -0.24601342 0.22741586 0.10313111 -334.83117 0 1445000 -334.83117 -334.83117 0.034051805 0.00071680041 0.13771739 -0.036278774 -334.83117 0 1445100 -334.83117 -334.83117 8.2680163e-06 7.3588457e-05 -3.8887679e-05 -9.896729e-06 -334.83117 0 1445200 -334.83117 -334.83117 1.0117068e-05 -9.7759707e-06 -2.7987238e-06 4.29259e-05 -334.83117 0 1445300 -334.83117 -334.83117 -1.6498983e-07 -7.6137325e-08 5.4746005e-07 -9.6629222e-07 -334.83117 0 1445400 -334.83117 -334.83117 8.1265541e-09 -2.3807602e-08 1.2489777e-09 4.6938286e-08 -334.83117 0 1445420 -334.83117 -334.83117 1.6413738e-09 1.7662599e-08 -1.5456618e-08 2.718141e-09 -334.83117 0 Loop time of 25.2107 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 = -334.830286887 -334.831166346 -334.831166346 Force two-norm initial, final = 0.647888 3.01211e-11 Force max component initial, final = 0.434241 2.10763e-11 Final line search alpha, max atom move = 1 2.10763e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.834 | 22.834 | 22.834 | 0.0 | 90.57 Neigh | 0.5947 | 0.5947 | 0.5947 | 0.0 | 2.36 Comm | 0.57059 | 0.57059 | 0.57059 | 0.0 | 2.26 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.0019736 | 0.0019736 | 0.0019736 | 0.0 | 0.01 Other | | 1.209 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45987 ave 45987 max 45987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45987 Ave neighs/atom = 396.44 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445420 -334.87719 -334.87719 -51.531474 394.90871 -272.24066 -277.26246 -334.87719 0 1445500 -334.87795 -334.87795 -8.4565993 -15.410279 -14.682783 4.7232647 -334.87795 0 1445600 -334.87796 -334.87796 -0.56260954 -1.5295446 -0.20570029 0.047416242 -334.87796 0 1445700 -334.87796 -334.87796 -0.056246771 -0.088237467 -0.1327636 0.052260755 -334.87796 0 1445800 -334.87796 -334.87796 -0.023304207 -0.0228743 -0.023140537 -0.023897784 -334.87796 0 1445900 -334.87796 -334.87796 -6.2421093e-06 -6.3681387e-06 -5.7741915e-06 -6.5839978e-06 -334.87796 0 1446000 -334.87796 -334.87796 1.3183447e-07 2.0510513e-07 1.354273e-07 5.4970992e-08 -334.87796 0 1446100 -334.87796 -334.87796 6.2674733e-09 1.5722483e-08 1.9983602e-08 -1.6903666e-08 -334.87796 0 1446139 -334.87796 -334.87796 -1.6071999e-09 -1.4570259e-09 5.2238067e-10 -3.8869544e-09 -334.87796 0 Loop time of 20.9257 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 = -334.87719259 -334.877961557 -334.877961557 Force two-norm initial, final = 0.669076 5.80186e-12 Force max component initial, final = 0.471392 4.64026e-12 Final line search alpha, max atom move = 1 4.64026e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.116 | 19.116 | 19.116 | 0.0 | 91.35 Neigh | 0.65089 | 0.65089 | 0.65089 | 0.0 | 3.11 Comm | 0.36757 | 0.36757 | 0.36757 | 0.0 | 1.76 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 0.01 Other | | 0.7892 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45995 ave 45995 max 45995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45995 Ave neighs/atom = 396.509 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 : 1446139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446139 -334.91259 -334.91259 -42.306445 380.94206 -293.53846 -214.32294 -334.91259 0 1446200 -334.91309 -334.91309 -3.7631189 -2.9870801 -2.6761619 -5.6261147 -334.91309 0 1446300 -334.9131 -334.9131 0.017999872 -0.15234759 0.65560969 -0.44926248 -334.9131 0 1446400 -334.9131 -334.9131 0.10715688 0.12334476 0.011583913 0.18654196 -334.9131 0 1446500 -334.9131 -334.9131 0.0030222574 -0.022226895 0.019278529 0.012015138 -334.9131 0 1446600 -334.9131 -334.9131 0.00078028014 0.0086052766 -0.007898972 0.0016345359 -334.9131 0 1446674 -334.9131 -334.9131 2.2192858e-05 0.00020198255 0.00016779184 -0.00030319582 -334.9131 0 Loop time of 15.4859 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 = -334.912587121 -334.913102667 -334.913102667 Force two-norm initial, final = 0.633182 5.72752e-07 Force max component initial, final = 0.454687 3.61921e-07 Final line search alpha, max atom move = 1 3.61921e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.418 | 14.418 | 14.418 | 0.0 | 93.11 Neigh | 0.27185 | 0.27185 | 0.27185 | 0.0 | 1.76 Comm | 0.27583 | 0.27583 | 0.27583 | 0.0 | 1.78 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 0.01 Other | | 0.5183 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46211 ave 46211 max 46211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46211 Ave neighs/atom = 398.371 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 : 1446674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446674 -334.92927 -334.92927 -24.450486 344.81425 -308.9633 -109.20241 -334.92927 0 1446700 -334.92949 -334.92949 3.0382318 5.7508185 0.30286047 3.0610164 -334.92949 0 1446800 -334.9295 -334.9295 0.059629382 0.062718327 0.16169088 -0.04552106 -334.9295 0 1446900 -334.9295 -334.9295 1.3197481 1.8518584 0.026151598 2.0812344 -334.9295 0 1447000 -334.9295 -334.9295 -0.10525192 -0.056192807 -0.34982816 0.090265208 -334.9295 0 1447100 -334.9295 -334.9295 0.00027143479 0.00017773922 0.00045147383 0.00018509133 -334.9295 0 1447200 -334.9295 -334.9295 3.7441125e-05 3.8389961e-05 3.5274972e-05 3.8658443e-05 -334.9295 0 1447300 -334.9295 -334.9295 1.111275e-06 1.6747512e-06 -6.0612554e-06 7.7203293e-06 -334.9295 0 1447400 -334.9295 -334.9295 8.4580218e-07 1.102702e-06 7.4327712e-07 6.914274e-07 -334.9295 0 1447484 -334.9295 -334.9295 1.4119975e-08 9.4337652e-09 1.9669929e-08 1.3256232e-08 -334.9295 0 Loop time of 23.1713 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 = -334.929274102 -334.929503786 -334.929503786 Force two-norm initial, final = 0.569089 3.26633e-11 Force max component initial, final = 0.411541 2.34829e-11 Final line search alpha, max atom move = 1 2.34829e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.392 | 21.392 | 21.392 | 0.0 | 92.32 Neigh | 0.29741 | 0.29741 | 0.29741 | 0.0 | 1.28 Comm | 0.48845 | 0.48845 | 0.48845 | 0.0 | 2.11 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0019696 | 0.0019696 | 0.0019696 | 0.0 | 0.01 Other | | 0.9912 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46259 ave 46259 max 46259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46259 Ave neighs/atom = 398.784 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 : 1447484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447484 -334.9212 -334.9212 12.326197 289.73059 -294.90906 42.157057 -334.9212 0 1447500 -334.92133 -334.92133 2.708193 4.3056844 0.82838751 2.9905072 -334.92133 0 1447600 -334.92134 -334.92134 -0.097768466 -0.55405954 -0.018734405 0.27948854 -334.92134 0 1447700 -334.92134 -334.92134 0.12284388 0.075664426 0.51585792 -0.22299071 -334.92134 0 1447800 -334.92134 -334.92134 -0.25680709 -0.19837934 -0.28049628 -0.29154565 -334.92134 0 1447900 -334.92134 -334.92134 0.016519934 0.10783617 -0.020987191 -0.03728918 -334.92134 0 1448000 -334.92134 -334.92134 -0.0025046931 -0.0010516459 -0.0026091952 -0.0038532383 -334.92134 0 1448100 -334.92134 -334.92134 9.835086e-06 2.2624932e-05 -6.4919276e-05 7.1799602e-05 -334.92134 0 1448200 -334.92134 -334.92134 -1.5580296e-07 5.2651113e-09 -3.6309505e-07 -1.0957894e-07 -334.92134 0 1448300 -334.92134 -334.92134 2.1548997e-08 4.3778742e-08 1.9704579e-08 1.1636696e-09 -334.92134 0 1448310 -334.92134 -334.92134 1.3740082e-09 -1.2338218e-09 3.5325366e-09 1.8233099e-09 -334.92134 0 Loop time of 23.496 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 = -334.921198403 -334.921340097 -334.921340097 Force two-norm initial, final = 0.496576 9.83314e-12 Force max component initial, final = 0.351967 4.21734e-12 Final line search alpha, max atom move = 1 4.21734e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.693 | 21.693 | 21.693 | 0.0 | 92.33 Neigh | 0.2247 | 0.2247 | 0.2247 | 0.0 | 0.96 Comm | 0.34634 | 0.34634 | 0.34634 | 0.0 | 1.47 Output | 0.016669 | 0.016669 | 0.016669 | 0.0 | 0.07 Modify | 0.022347 | 0.022347 | 0.022347 | 0.0 | 0.10 Other | | 1.193 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46239 ave 46239 max 46239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46239 Ave neighs/atom = 398.612 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 : 1448310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448310 -334.88457 -334.88457 39.729608 191.51754 -289.15853 216.82981 -334.88457 0 1448400 -334.88504 -334.88504 0.56379834 7.8109665 1.1006728 -7.2202442 -334.88504 0 1448500 -334.88504 -334.88504 -0.16724335 -0.31076341 0.98059083 -1.1715575 -334.88504 0 1448600 -334.88504 -334.88504 -0.40296237 -1.1430046 -0.19690415 0.13102164 -334.88504 0 1448700 -334.88504 -334.88504 0.008744813 0.0083306956 0.0085560043 0.009347739 -334.88504 0 1448800 -334.88504 -334.88504 0.0020510867 0.00055869456 0.00058706491 0.0050075005 -334.88504 0 1448900 -334.88504 -334.88504 0.0011721311 0.0017279071 0.0027300709 -0.00094158463 -334.88504 0 1449000 -334.88504 -334.88504 0.00032290237 4.392745e-05 0.00040794695 0.00051683272 -334.88504 0 Loop time of 19.9048 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.884570858 -334.885042281 -334.885042281 Force two-norm initial, final = 0.495137 7.92659e-07 Force max component initial, final = 0.345112 6.16789e-07 Final line search alpha, max atom move = 1 6.16789e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.345 | 18.345 | 18.345 | 0.0 | 92.16 Neigh | 0.38846 | 0.38846 | 0.38846 | 0.0 | 1.95 Comm | 0.3219 | 0.3219 | 0.3219 | 0.0 | 1.62 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0016367 | 0.0016367 | 0.0016367 | 0.0 | 0.01 Other | | 0.8479 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46237 ave 46237 max 46237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46237 Ave neighs/atom = 398.595 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 : 1449000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449000 -334.81836 -334.81836 74.492606 95.553736 -264.4681 392.39218 -334.81836 0 1449100 -334.81971 -334.81971 -3.1637203 5.938724 -10.897819 -4.5320663 -334.81971 0 1449200 -334.81972 -334.81972 -1.1788486 0.76895718 0.42058387 -4.7260868 -334.81972 0 1449300 -334.81972 -334.81972 0.0082758055 -0.0045386248 0.046113133 -0.016747092 -334.81972 0 1449400 -334.81972 -334.81972 -0.001772153 -0.0033713576 0.00094786487 -0.0028929662 -334.81972 0 1449464 -334.81972 -334.81972 -5.9634967e-06 -1.2826261e-05 -7.6044671e-06 2.5402377e-06 -334.81972 0 Loop time of 13.5483 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 = -334.818360101 -334.819719073 -334.819719073 Force two-norm initial, final = 0.594981 2.74578e-08 Force max component initial, final = 0.468347 1.53097e-08 Final line search alpha, max atom move = 1 1.53097e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.431 | 12.431 | 12.431 | 0.0 | 91.75 Neigh | 0.28692 | 0.28692 | 0.28692 | 0.0 | 2.12 Comm | 0.16121 | 0.16121 | 0.16121 | 0.0 | 1.19 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.017551 | 0.017551 | 0.017551 | 0.0 | 0.13 Other | | 0.6518 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46218 ave 46218 max 46218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46218 Ave neighs/atom = 398.431 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 : 1449464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449464 -334.72523 -334.72523 114.1159 -17.611091 -228.48819 588.44699 -334.72523 0 1449500 -334.72765 -334.72765 6.8641887 23.977818 -6.5000928 3.1148406 -334.72765 0 1449600 -334.72787 -334.72787 12.542493 11.392309 12.734844 13.500327 -334.72787 0 1449700 -334.72787 -334.72787 -1.0159956 -1.1612997 -0.84116584 -1.0455212 -334.72787 0 1449800 -334.72787 -334.72787 -1.1186113 -1.2334962 -0.78431063 -1.3380272 -334.72787 0 1449900 -334.72787 -334.72787 0.028365551 0.011580313 0.061538548 0.011977791 -334.72787 0 1450000 -334.72787 -334.72787 0.0065781807 0.0052868385 0.0088559322 0.0055917714 -334.72787 0 1450031 -334.72787 -334.72787 0.0045068814 0.016997643 -0.012280425 0.0088034262 -334.72787 0 Loop time of 16.7772 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.72523292 -334.727869247 -334.727869247 Force two-norm initial, final = 0.782666 2.79278e-05 Force max component initial, final = 0.702429 2.02944e-05 Final line search alpha, max atom move = 1 2.02944e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.394 | 14.394 | 14.394 | 0.0 | 85.80 Neigh | 0.74993 | 0.74993 | 0.74993 | 0.0 | 4.47 Comm | 0.48669 | 0.48669 | 0.48669 | 0.0 | 2.90 Output | 0.020634 | 0.020634 | 0.020634 | 0.0 | 0.12 Modify | 0.0012856 | 0.0012856 | 0.0012856 | 0.0 | 0.01 Other | | 1.124 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46194 ave 46194 max 46194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46194 Ave neighs/atom = 398.224 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 : 1450031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450031 -334.61084 -334.61084 142.66066 -118.20424 -192.31946 738.50567 -334.61084 0 1450100 -334.61476 -334.61476 -22.759334 -30.341881 -27.554551 -10.38157 -334.61476 0 1450200 -334.61482 -334.61482 2.7166056 7.3866409 2.3300286 -1.5668527 -334.61482 0 1450300 -334.61482 -334.61482 -0.79793688 -0.63892492 -1.308482 -0.44640366 -334.61482 0 1450400 -334.61483 -334.61483 -0.33726895 -0.83440178 1.4474949 -1.6249 -334.61483 0 1450500 -334.61483 -334.61483 0.0017581346 -0.0034020382 0.00063856913 0.008037873 -334.61483 0 1450584 -334.61483 -334.61483 0.00025852661 -0.00013315553 0.00020318822 0.00070554712 -334.61483 0 Loop time of 16.4317 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 = -334.610838819 -334.614825639 -334.614825639 Force two-norm initial, final = 0.958345 8.94895e-07 Force max component initial, final = 0.881695 8.42146e-07 Final line search alpha, max atom move = 1 8.42146e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.503 | 14.503 | 14.503 | 0.0 | 88.26 Neigh | 0.66943 | 0.66943 | 0.66943 | 0.0 | 4.07 Comm | 0.34728 | 0.34728 | 0.34728 | 0.0 | 2.11 Output | 0.016513 | 0.016513 | 0.016513 | 0.0 | 0.10 Modify | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.13 Other | | 0.8734 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46149 ave 46149 max 46149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46149 Ave neighs/atom = 397.836 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 : 1450584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450584 -334.48244 -334.48244 166.3897 -194.14805 -154.89782 848.21496 -334.48244 0 1450600 -334.48659 -334.48659 -33.268454 -130.65783 44.963144 -14.110674 -334.48659 0 1450700 -334.4875 -334.4875 0.074078482 0.037136104 0.64840385 -0.4633045 -334.4875 0 1450800 -334.4875 -334.4875 -0.51291036 -1.1895314 -0.30657314 -0.04262657 -334.4875 0 1450900 -334.4875 -334.4875 0.0012093242 0.44474929 -0.41716272 -0.023958599 -334.4875 0 1451000 -334.4875 -334.4875 -0.00061944817 -0.00065226114 -0.00068329614 -0.00052278723 -334.4875 0 1451100 -334.4875 -334.4875 -1.5736317e-06 -2.3519285e-06 -7.2738989e-07 -1.6415767e-06 -334.4875 0 1451197 -334.4875 -334.4875 2.6974912e-08 2.0198309e-08 4.4502947e-08 1.6223481e-08 -334.4875 0 Loop time of 17.9153 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 = -334.482438726 -334.487504513 -334.487504513 Force two-norm initial, final = 1.09648 6.16951e-11 Force max component initial, final = 1.01288 5.31575e-11 Final line search alpha, max atom move = 1 5.31575e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.31 | 16.31 | 16.31 | 0.0 | 91.04 Neigh | 0.56088 | 0.56088 | 0.56088 | 0.0 | 3.13 Comm | 0.32568 | 0.32568 | 0.32568 | 0.0 | 1.82 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.0015693 | 0.0015693 | 0.0015693 | 0.0 | 0.01 Other | | 0.7167 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46336 ave 46336 max 46336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46336 Ave neighs/atom = 399.448 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 : 1451197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451197 -334.34782 -334.34782 181.98672 -254.32184 -117.31559 917.59759 -334.34782 0 1451200 -334.35027 -334.35027 -184.87854 95.146281 -1132.022 482.24015 -334.35027 0 1451300 -334.35351 -334.35351 3.032671 6.0096224 0.25790374 2.830487 -334.35351 0 1451400 -334.35353 -334.35353 -0.83564737 -0.97975901 -2.001968 0.47478491 -334.35353 0 1451500 -334.35353 -334.35353 0.18485188 0.04809974 0.51130182 -0.0048459024 -334.35353 0 1451600 -334.35353 -334.35353 0.058176151 -0.042577389 0.057143032 0.15996281 -334.35353 0 1451630 -334.35353 -334.35353 0.017404647 0.011862465 -0.012377589 0.052729065 -334.35353 0 Loop time of 12.8623 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.34782378 -334.353527688 -334.353527688 Force two-norm initial, final = 1.18864 7.62172e-05 Force max component initial, final = 1.09601 6.29663e-05 Final line search alpha, max atom move = 1 6.29663e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.138 | 11.138 | 11.138 | 0.0 | 86.60 Neigh | 0.66462 | 0.66462 | 0.66462 | 0.0 | 5.17 Comm | 0.29904 | 0.29904 | 0.29904 | 0.0 | 2.32 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.01 Other | | 0.759 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46276 ave 46276 max 46276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46276 Ave neighs/atom = 398.931 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 : 1451630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451630 -334.21429 -334.21429 181.03068 -288.70763 -92.452168 924.25185 -334.21429 0 1451700 -334.21981 -334.21981 -18.852414 -58.726217 25.360993 -23.192019 -334.21981 0 1451800 -334.21993 -334.21993 -0.086188124 -0.096706417 -0.23941357 0.077555615 -334.21993 0 1451900 -334.21993 -334.21993 0.75865556 0.46098263 0.58335707 1.231627 -334.21993 0 1452000 -334.21993 -334.21993 0.34231721 0.71760258 0.54415806 -0.234809 -334.21993 0 1452100 -334.21993 -334.21993 0.1160909 0.19255037 -0.039705349 0.19542768 -334.21993 0 1452200 -334.21993 -334.21993 0.014607427 -0.022476488 0.038204016 0.028094752 -334.21993 0 1452300 -334.21993 -334.21993 0.018946279 0.01556171 -0.0046037834 0.045880911 -334.21993 0 1452400 -334.21993 -334.21993 0.070964434 0.097991403 0.071151109 0.043750789 -334.21993 0 1452431 -334.21993 -334.21993 0.011930165 0.021510068 0.019757145 -0.0054767177 -334.21993 0 Loop time of 23.2243 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 = -334.21429059 -334.219934649 -334.219934649 Force two-norm initial, final = 1.20456 4.07203e-05 Force max component initial, final = 1.10427 2.57137e-05 Final line search alpha, max atom move = 1 2.57137e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.611 | 20.611 | 20.611 | 0.0 | 88.75 Neigh | 0.73501 | 0.73501 | 0.73501 | 0.0 | 3.16 Comm | 0.50838 | 0.50838 | 0.50838 | 0.0 | 2.19 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0020278 | 0.0020278 | 0.0020278 | 0.0 | 0.01 Other | | 1.367 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46226 ave 46226 max 46226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46226 Ave neighs/atom = 398.5 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 : 1452431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452431 -334.08754 -334.08754 182.16469 -295.05903 -70.841912 912.39502 -334.08754 0 1452500 -334.09267 -334.09267 -1.4957915 -5.0554925 1.7437727 -1.1756547 -334.09267 0 1452600 -334.09275 -334.09275 0.011999626 0.39366966 0.14106376 -0.49873454 -334.09275 0 1452700 -334.09275 -334.09275 -0.051735167 -0.064514793 0.027469126 -0.11815983 -334.09275 0 1452800 -334.09275 -334.09275 -0.050304125 -0.16672492 0.14063246 -0.12481991 -334.09275 0 1452900 -334.09275 -334.09275 -0.016069656 -0.1077058 0.059539996 -4.3167324e-05 -334.09275 0 1453000 -334.09275 -334.09275 -2.6403155e-05 -1.2082581e-05 -2.0818024e-05 -4.630886e-05 -334.09275 0 1453100 -334.09275 -334.09275 -2.7379665e-05 -1.5866387e-06 -0.00011812732 3.757496e-05 -334.09275 0 1453122 -334.09275 -334.09275 -9.8204862e-06 -4.4544046e-05 2.8889688e-05 -1.3807101e-05 -334.09275 0 Loop time of 20.0782 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 = -334.087539542 -334.092749857 -334.092749857 Force two-norm initial, final = 1.18868 6.63092e-08 Force max component initial, final = 1.09042 5.32644e-08 Final line search alpha, max atom move = 1 5.32644e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.488 | 17.488 | 17.488 | 0.0 | 87.10 Neigh | 0.77253 | 0.77253 | 0.77253 | 0.0 | 3.85 Comm | 0.47509 | 0.47509 | 0.47509 | 0.0 | 2.37 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0015991 | 0.0015991 | 0.0015991 | 0.0 | 0.01 Other | | 1.34 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46172 ave 46172 max 46172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46172 Ave neighs/atom = 398.034 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 : 1453122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453122 -333.97226 -333.97226 166.4185 -293.44474 -43.182811 835.88306 -333.97226 0 1453200 -333.97653 -333.97653 13.329136 20.015624 6.3791832 13.5926 -333.97653 0 1453300 -333.97662 -333.97662 -2.8516845 -4.6938105 0.03718745 -3.8984304 -333.97662 0 1453400 -333.97662 -333.97662 2.5635053 2.1105937 1.2934339 4.2864882 -333.97662 0 1453500 -333.97662 -333.97662 -0.26944503 -0.40672131 0.21111537 -0.61272914 -333.97662 0 1453600 -333.97662 -333.97662 0.1999667 0.25851193 0.23172005 0.10966812 -333.97662 0 1453700 -333.97662 -333.97662 0.17816785 0.24420068 0.16473167 0.12557119 -333.97662 0 1453800 -333.97662 -333.97662 -0.048980863 -0.086202007 -0.058449049 -0.0022915316 -333.97662 0 1453900 -333.97662 -333.97662 0.018503629 0.0063821322 0.026805221 0.022323535 -333.97662 0 1454000 -333.97662 -333.97662 -0.00012574263 -0.0026311911 -0.00070447492 0.0029584381 -333.97662 0 1454100 -333.97662 -333.97662 -1.1001514e-06 5.6135643e-06 6.6942236e-06 -1.5608242e-05 -333.97662 0 1454200 -333.97662 -333.97662 -1.076354e-07 2.7862091e-06 3.1734073e-06 -6.2825226e-06 -333.97662 0 1454300 -333.97662 -333.97662 2.5711926e-09 2.3148563e-09 2.8084839e-09 2.5902377e-09 -333.97662 0 1454379 -333.97662 -333.97662 -2.1906565e-09 -2.7410375e-09 -2.0185881e-09 -1.8123438e-09 -333.97662 0 Loop time of 36.0035 on 1 procs for 1257 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.972255834 -333.976622421 -333.976622421 Force two-norm initial, final = 1.09623 6.99345e-12 Force max component initial, final = 0.999281 3.27855e-12 Final line search alpha, max atom move = 1 3.27855e-12 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.472 | 32.472 | 32.472 | 0.0 | 90.19 Neigh | 0.35597 | 0.35597 | 0.35597 | 0.0 | 0.99 Comm | 0.89107 | 0.89107 | 0.89107 | 0.0 | 2.47 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.00 Modify | 0.019114 | 0.019114 | 0.019114 | 0.0 | 0.05 Other | | 2.265 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46136 ave 46136 max 46136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46136 Ave neighs/atom = 397.724 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 : 1454379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454379 -333.87185 -333.87185 136.81321 -275.8522 -35.385975 721.67781 -333.87185 0 1454400 -333.87475 -333.87475 -48.295493 -118.60481 -42.77085 16.489183 -333.87475 0 1454500 -333.87512 -333.87512 6.2719361 3.9674736 -4.2599508 19.108285 -333.87512 0 1454600 -333.87513 -333.87513 0.73861735 1.4817429 1.0185421 -0.28443293 -333.87513 0 1454700 -333.87513 -333.87513 -0.0036958521 1.5187994 0.80021767 -2.3301047 -333.87513 0 1454800 -333.87513 -333.87513 -0.0014780808 0.0061139016 -0.011000159 0.00045201512 -333.87513 0 1454900 -333.87513 -333.87513 -0.0014203076 -0.00051211831 -0.0015989617 -0.0021498427 -333.87513 0 1455000 -333.87513 -333.87513 -3.1923283e-05 -9.552856e-05 2.529949e-06 -2.7712394e-06 -333.87513 0 1455074 -333.87513 -333.87513 8.11764e-07 4.1040076e-06 -1.2423286e-06 -4.2638702e-07 -333.87513 0 Loop time of 20.3817 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 = -333.871853582 -333.875127611 -333.875127611 Force two-norm initial, final = 0.956206 5.17639e-09 Force max component initial, final = 0.863004 4.90985e-09 Final line search alpha, max atom move = 1 4.90985e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.279 | 18.279 | 18.279 | 0.0 | 89.68 Neigh | 0.8505 | 0.8505 | 0.8505 | 0.0 | 4.17 Comm | 0.40416 | 0.40416 | 0.40416 | 0.0 | 1.98 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.001688 | 0.001688 | 0.001688 | 0.0 | 0.01 Other | | 0.8463 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46093 ave 46093 max 46093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46093 Ave neighs/atom = 397.353 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 : 1455074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455074 -333.78851 -333.78851 119.21885 -232.97941 -21.351012 611.98699 -333.78851 0 1455100 -333.79063 -333.79063 -18.423533 -26.892377 -16.389199 -11.989022 -333.79063 0 1455200 -333.79079 -333.79079 -4.7591422 -5.9989569 -7.9186013 -0.35986842 -333.79079 0 1455300 -333.79079 -333.79079 0.6906489 2.5234624 -1.651681 1.2001653 -333.79079 0 1455400 -333.79079 -333.79079 0.82065352 1.5667369 0.26374921 0.6314744 -333.79079 0 1455500 -333.79079 -333.79079 0.001127019 -0.06598531 -0.017899295 0.087265662 -333.79079 0 1455600 -333.79079 -333.79079 0.00013491218 0.0020111302 -0.00027291408 -0.0013334795 -333.79079 0 1455616 -333.79079 -333.79079 -0.00044209238 -0.00026648212 0.00070743471 -0.0017672297 -333.79079 0 Loop time of 15.8556 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 = -333.788513728 -333.790793314 -333.790793314 Force two-norm initial, final = 0.809385 4.45289e-06 Force max component initial, final = 0.73201 2.11362e-06 Final line search alpha, max atom move = 1 2.11362e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.221 | 14.221 | 14.221 | 0.0 | 89.69 Neigh | 0.51273 | 0.51273 | 0.51273 | 0.0 | 3.23 Comm | 0.29558 | 0.29558 | 0.29558 | 0.0 | 1.86 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.01 Other | | 0.8249 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46092 ave 46092 max 46092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46092 Ave neighs/atom = 397.345 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 : 1455616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455616 -333.7239 -333.7239 89.169873 -190.13082 -14.415789 472.05623 -333.7239 0 1455700 -333.72525 -333.72525 -31.017489 -20.936044 -31.177442 -40.93898 -333.72525 0 1455800 -333.72527 -333.72527 0.13982889 0.17053386 0.34514109 -0.096188281 -333.72527 0 1455900 -333.72527 -333.72527 0.31961848 -0.13834183 0.46234933 0.63484794 -333.72527 0 1456000 -333.72527 -333.72527 -0.0080043772 0.34368696 -0.047871156 -0.31982893 -333.72527 0 1456100 -333.72527 -333.72527 0.084925912 0.12902828 0.031205881 0.094543573 -333.72527 0 1456200 -333.72527 -333.72527 0.0016770747 0.057864648 -0.12170179 0.068868368 -333.72527 0 1456300 -333.72527 -333.72527 0.00072207198 -0.012093666 -0.0040858447 0.018345727 -333.72527 0 1456371 -333.72527 -333.72527 0.00039462225 0.0022277257 -0.00047490701 -0.0005689519 -333.72527 0 Loop time of 21.6658 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.723902619 -333.72526695 -333.72526695 Force two-norm initial, final = 0.628866 9.65284e-06 Force max component initial, final = 0.564753 2.66594e-06 Final line search alpha, max atom move = 1 2.66594e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.793 | 19.793 | 19.793 | 0.0 | 91.36 Neigh | 0.54041 | 0.54041 | 0.54041 | 0.0 | 2.49 Comm | 0.33557 | 0.33557 | 0.33557 | 0.0 | 1.55 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0018866 | 0.0018866 | 0.0018866 | 0.0 | 0.01 Other | | 0.9948 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46084 ave 46084 max 46084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46084 Ave neighs/atom = 397.276 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 : 1456371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456371 -333.6792 -333.6792 60.665141 -136.90757 -7.9469191 326.84992 -333.6792 0 1456400 -333.6798 -333.6798 3.3790877 13.719465 17.721059 -21.303261 -333.6798 0 1456500 -333.67985 -333.67985 -0.0012872946 -0.055679619 -0.0094533564 0.061271092 -333.67985 0 1456600 -333.67985 -333.67985 -0.83419794 -1.1171912 -1.0885654 -0.29683713 -333.67985 0 1456700 -333.67985 -333.67985 -0.0029298431 0.0059404896 -0.036600036 0.021870017 -333.67985 0 1456800 -333.67985 -333.67985 -1.1721621e-05 -0.00075767826 0.00078000397 -5.7490571e-05 -333.67985 0 1456900 -333.67985 -333.67985 -2.4081352e-09 9.6535266e-09 -1.5319216e-09 -1.5346011e-08 -333.67985 0 1456990 -333.67985 -333.67985 -1.1340544e-09 3.033444e-09 -6.9590427e-09 5.2343541e-10 -333.67985 0 Loop time of 17.7412 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 = -333.679196423 -333.679853612 -333.679853612 Force two-norm initial, final = 0.43772 9.65627e-12 Force max component initial, final = 0.391095 8.3275e-12 Final line search alpha, max atom move = 1 8.3275e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.356 | 16.356 | 16.356 | 0.0 | 92.19 Neigh | 0.30552 | 0.30552 | 0.30552 | 0.0 | 1.72 Comm | 0.32872 | 0.32872 | 0.32872 | 0.0 | 1.85 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0014172 | 0.0014172 | 0.0014172 | 0.0 | 0.01 Other | | 0.7492 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46096 ave 46096 max 46096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46096 Ave neighs/atom = 397.379 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 : 1456990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456990 -333.65527 -333.65527 32.491284 -77.986604 0.014250314 175.44621 -333.65527 0 1457000 -333.65542 -333.65542 5.9611354 8.3045719 1.34883 8.2300044 -333.65542 0 1457100 -333.65547 -333.65547 0.38159371 -0.35143672 0.78930906 0.70690879 -333.65547 0 1457200 -333.65547 -333.65547 -0.35036368 -0.48456347 -0.52293924 -0.043588339 -333.65547 0 1457300 -333.65547 -333.65547 -0.054864092 -0.097808056 0.013375898 -0.080160118 -333.65547 0 1457400 -333.65547 -333.65547 -0.015183605 -0.020424809 -0.02221312 -0.0029128867 -333.65547 0 1457500 -333.65547 -333.65547 0.0051424492 0.0041681345 0.004500731 0.0067584822 -333.65547 0 1457600 -333.65547 -333.65547 -0.00010020208 -0.00016777276 -2.438715e-05 -0.00010844632 -333.65547 0 1457608 -333.65547 -333.65547 -2.8278002e-06 -2.9307095e-06 9.4668585e-06 -1.501955e-05 -333.65547 0 Loop time of 17.541 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 = -333.65526818 -333.655467068 -333.655467068 Force two-norm initial, final = 0.237211 5.08527e-08 Force max component initial, final = 0.209955 1.79734e-08 Final line search alpha, max atom move = 1 1.79734e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.056 | 16.056 | 16.056 | 0.0 | 91.53 Neigh | 0.10327 | 0.10327 | 0.10327 | 0.0 | 0.59 Comm | 0.52034 | 0.52034 | 0.52034 | 0.0 | 2.97 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.017662 | 0.017662 | 0.017662 | 0.0 | 0.10 Other | | 0.8436 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46096 ave 46096 max 46096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46096 Ave neighs/atom = 397.379 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457608 -333.65249 -333.65249 5.6594213 -13.061646 11.754869 18.285041 -333.65249 0 1457700 -333.6525 -333.6525 -1.7569248 -1.9952461 -1.500354 -1.7751743 -333.6525 0 1457800 -333.6525 -333.6525 -0.13871183 -0.0017644447 -0.037179577 -0.37719148 -333.6525 0 1457900 -333.6525 -333.6525 -0.060312707 -0.0334894 0.015671987 -0.16312071 -333.6525 0 1458000 -333.6525 -333.6525 -0.018158206 -0.032958076 -0.0089160401 -0.012600502 -333.6525 0 1458100 -333.6525 -333.6525 0.010692977 -0.0015082033 0.019290188 0.014296946 -333.6525 0 1458200 -333.6525 -333.6525 -4.0965653e-05 -4.2278262e-05 1.5725759e-05 -9.6344456e-05 -333.6525 0 1458201 -333.6525 -333.6525 1.8273647e-05 0.00012480679 -0.00017026675 0.0001002809 -333.6525 0 Loop time of 16.7436 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.65248849 -333.652504413 -333.652504413 Force two-norm initial, final = 0.0343487 3.20583e-07 Force max component initial, final = 0.0218829 2.03769e-07 Final line search alpha, max atom move = 1 2.03769e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.423 | 15.423 | 15.423 | 0.0 | 92.11 Neigh | 0.008847 | 0.008847 | 0.008847 | 0.0 | 0.05 Comm | 0.33835 | 0.33835 | 0.33835 | 0.0 | 2.02 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.01 Other | | 0.9722 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 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 : 1458201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458201 -333.67078 -333.67078 -20.594685 55.694008 10.635965 -128.11403 -333.67078 0 1458300 -333.67089 -333.67089 2.2185253 -0.76603919 1.480891 5.9407242 -333.67089 0 1458400 -333.67089 -333.67089 1.4209878 0.38122954 1.4176336 2.4641002 -333.67089 0 1458500 -333.67089 -333.67089 -0.11442126 0.43353348 -1.4635903 0.68679306 -333.67089 0 1458600 -333.67089 -333.67089 0.88091255 0.91044455 0.66878046 1.0635126 -333.67089 0 1458700 -333.67089 -333.67089 -0.033158175 -0.022300215 -0.053064297 -0.024110013 -333.67089 0 1458800 -333.67089 -333.67089 0.00027025615 0.00028775567 0.00035680436 0.00016620841 -333.67089 0 1458816 -333.67089 -333.67089 0.00013617603 8.3114801e-05 0.00014578598 0.00017962732 -333.67089 0 Loop time of 17.664 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 = -333.670776092 -333.670890925 -333.670890925 Force two-norm initial, final = 0.173579 4.24515e-07 Force max component initial, final = 0.153324 2.14979e-07 Final line search alpha, max atom move = 1 2.14979e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.33 | 16.33 | 16.33 | 0.0 | 92.45 Neigh | 0.31307 | 0.31307 | 0.31307 | 0.0 | 1.77 Comm | 0.3599 | 0.3599 | 0.3599 | 0.0 | 2.04 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.041999 | 0.041999 | 0.041999 | 0.0 | 0.24 Other | | 0.619 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46140 ave 46140 max 46140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46140 Ave neighs/atom = 397.759 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 : 1458816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458816 -333.70994 -333.70994 -58.344061 102.64587 9.4177921 -287.09584 -333.70994 0 1458900 -333.71044 -333.71044 -3.8085319 -6.2964753 -2.9081092 -2.221011 -333.71044 0 1459000 -333.71045 -333.71045 0.011082264 -0.1338539 -0.16269945 0.32980015 -333.71045 0 1459100 -333.71045 -333.71045 -0.035895472 -0.059933099 -0.011980353 -0.035772966 -333.71045 0 1459189 -333.71045 -333.71045 0.0009133886 0.0022734131 0.00091628637 -0.00044953365 -333.71045 0 Loop time of 11.0112 on 1 procs for 373 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.709942523 -333.710446888 -333.710446888 Force two-norm initial, final = 0.376666 3.6554e-06 Force max component initial, final = 0.343577 2.7202e-06 Final line search alpha, max atom move = 1 2.7202e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6429 | 9.6429 | 9.6429 | 0.0 | 87.57 Neigh | 0.55811 | 0.55811 | 0.55811 | 0.0 | 5.07 Comm | 0.23178 | 0.23178 | 0.23178 | 0.0 | 2.10 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.01 Other | | 0.5774 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46145 ave 46145 max 46145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46145 Ave neighs/atom = 397.802 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 : 1459189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459189 -333.76937 -333.76937 -77.560687 165.80778 17.203176 -415.69302 -333.76937 0 1459200 -333.77023 -333.77023 33.023222 -9.199634 95.932681 12.336618 -333.77023 0 1459300 -333.77048 -333.77048 -2.4976506 -3.9336062 2.8722575 -6.4316031 -333.77048 0 1459400 -333.77048 -333.77048 -0.73190533 -0.76393649 0.10398288 -1.5357624 -333.77048 0 1459500 -333.77048 -333.77048 0.31375733 0.3760159 -0.74792584 1.3131819 -333.77048 0 1459600 -333.77048 -333.77048 0.040026382 0.3369163 -0.53398858 0.31715142 -333.77048 0 1459648 -333.77048 -333.77048 -0.018111069 -0.015419815 0.023723156 -0.062636548 -333.77048 0 Loop time of 13.6552 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 = -333.769371282 -333.770484592 -333.770484592 Force two-norm initial, final = 0.55338 0.000103893 Force max component initial, final = 0.49742 7.49559e-05 Final line search alpha, max atom move = 1 7.49559e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.223 | 12.223 | 12.223 | 0.0 | 89.51 Neigh | 0.61953 | 0.61953 | 0.61953 | 0.0 | 4.54 Comm | 0.26946 | 0.26946 | 0.26946 | 0.0 | 1.97 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.01 Other | | 0.542 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46134 ave 46134 max 46134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46134 Ave neighs/atom = 397.707 Neighbor list builds = 74 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459648 -333.84796 -333.84796 -105.0789 213.13979 16.629201 -545.0057 -333.84796 0 1459700 -333.84978 -333.84978 -31.658605 -48.742473 -19.479546 -26.753798 -333.84978 0 1459800 -333.84989 -333.84989 -2.0914078 -5.216564 -4.8745629 3.8169035 -333.84989 0 1459900 -333.84989 -333.84989 0.15140631 -0.31570028 0.79785514 -0.027935938 -333.84989 0 1460000 -333.84989 -333.84989 -0.86833101 -0.82506021 -1.2095773 -0.57035546 -333.84989 0 1460100 -333.84989 -333.84989 -0.051979342 -0.057038745 -0.022670418 -0.076228863 -333.84989 0 1460200 -333.84989 -333.84989 -0.0003478633 -0.00034964045 -0.00051664786 -0.00017730158 -333.84989 0 1460300 -333.84989 -333.84989 -1.1814353e-05 -1.3388653e-05 -2.2006285e-05 -4.8119689e-08 -333.84989 0 1460400 -333.84989 -333.84989 1.2252475e-06 2.0936475e-06 2.7231228e-06 -1.1410279e-06 -333.84989 0 1460461 -333.84989 -333.84989 -6.1957411e-09 -7.8999815e-09 -7.0927581e-09 -3.5944838e-09 -333.84989 0 Loop time of 23.3941 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 = -333.847957963 -333.849892001 -333.849892001 Force two-norm initial, final = 0.72344 2.21567e-11 Force max component initial, final = 0.652059 9.44849e-12 Final line search alpha, max atom move = 1 9.44849e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.169 | 21.169 | 21.169 | 0.0 | 90.49 Neigh | 0.71569 | 0.71569 | 0.71569 | 0.0 | 3.06 Comm | 0.29695 | 0.29695 | 0.29695 | 0.0 | 1.27 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.042484 | 0.042484 | 0.042484 | 0.0 | 0.18 Other | | 1.17 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46101 ave 46101 max 46101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46101 Ave neighs/atom = 397.422 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 : 1460461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460461 -333.94436 -333.94436 -123.73415 248.1239 35.111275 -654.43763 -333.94436 0 1460500 -333.94696 -333.94696 22.944418 35.383136 11.834246 21.615871 -333.94696 0 1460600 -333.94721 -333.94721 -4.0393284 -0.83038636 -3.1652574 -8.1223414 -333.94721 0 1460700 -333.94721 -333.94721 -0.68115522 -2.7987132 1.0257528 -0.27050531 -333.94721 0 1460800 -333.94722 -333.94722 0.80816195 1.1530792 0.029948997 1.2414577 -333.94722 0 1460900 -333.94722 -333.94722 0.30898111 0.01981008 0.66262465 0.24450859 -333.94722 0 1461000 -333.94722 -333.94722 0.060453681 0.087472317 0.12695861 -0.03306989 -333.94722 0 1461100 -333.94722 -333.94722 0.073804862 0.075298789 0.1063122 0.039803598 -333.94722 0 1461171 -333.94722 -333.94722 -0.012633963 0.0073861561 -0.0304389 -0.014849145 -333.94722 0 Loop time of 20.2855 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 = -333.944362799 -333.947215376 -333.947215376 Force two-norm initial, final = 0.866353 5.11507e-05 Force max component initial, final = 0.782834 3.64048e-05 Final line search alpha, max atom move = 1 3.64048e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.343 | 18.343 | 18.343 | 0.0 | 90.42 Neigh | 0.49978 | 0.49978 | 0.49978 | 0.0 | 2.46 Comm | 0.27539 | 0.27539 | 0.27539 | 0.0 | 1.36 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.078924 | 0.078924 | 0.078924 | 0.0 | 0.39 Other | | 1.088 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46108 ave 46108 max 46108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46108 Ave neighs/atom = 397.483 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 : 1461171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461171 -334.05597 -334.05597 -144.98028 283.00169 43.975835 -761.91835 -334.05597 0 1461200 -334.05933 -334.05933 -17.377684 -15.304696 -52.721317 15.892961 -334.05933 0 1461300 -334.05984 -334.05984 4.2925035 -0.68595421 1.5840894 11.979375 -334.05984 0 1461400 -334.05985 -334.05985 0.67847297 2.1172833 -1.9427335 1.8608691 -334.05985 0 1461500 -334.05985 -334.05985 0.16345785 0.79892558 0.51456811 -0.82312015 -334.05985 0 1461600 -334.05985 -334.05985 -0.04665115 -0.079091271 -0.0068838662 -0.053978312 -334.05985 0 1461700 -334.05985 -334.05985 -0.023703757 0.033576478 -0.08068656 -0.024001189 -334.05985 0 1461792 -334.05985 -334.05985 -0.0030602074 -0.0086151754 0.0044441916 -0.0050096383 -334.05985 0 Loop time of 18.2369 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 = -334.055971627 -334.059850662 -334.059850662 Force two-norm initial, final = 1.00536 1.48021e-05 Force max component initial, final = 0.911196 1.0298e-05 Final line search alpha, max atom move = 1 1.0298e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.077 | 16.077 | 16.077 | 0.0 | 88.16 Neigh | 0.98191 | 0.98191 | 0.98191 | 0.0 | 5.38 Comm | 0.25536 | 0.25536 | 0.25536 | 0.0 | 1.40 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.01 Other | | 0.9211 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46120 ave 46120 max 46120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46120 Ave neighs/atom = 397.586 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 : 1461792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461792 -334.18 -334.18 -153.83551 297.81196 55.442858 -814.76135 -334.18 0 1461800 -334.1831 -334.1831 9.0697157 94.198075 70.329282 -137.31821 -334.1831 0 1461900 -334.18456 -334.18456 -37.998513 -10.52815 -47.004687 -56.462702 -334.18456 0 1462000 -334.18465 -334.18465 0.70058127 0.82062865 0.22136787 1.0597473 -334.18465 0 1462100 -334.18465 -334.18465 -0.21416919 0.55320117 -0.047920123 -1.1477886 -334.18465 0 1462200 -334.18465 -334.18465 -0.047643571 -0.06864218 -0.049878574 -0.024409959 -334.18465 0 1462300 -334.18465 -334.18465 -0.004943529 0.0020721582 0.0037137231 -0.020616468 -334.18465 0 1462337 -334.18465 -334.18465 0.0027841155 2.4695602e-05 -0.0058125847 0.014140235 -334.18465 0 Loop time of 16.2063 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 = -334.179996325 -334.18465124 -334.18465124 Force two-norm initial, final = 1.07512 3.24461e-05 Force max component initial, final = 0.974128 1.69092e-05 Final line search alpha, max atom move = 1 1.69092e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.423 | 14.423 | 14.423 | 0.0 | 89.00 Neigh | 0.8593 | 0.8593 | 0.8593 | 0.0 | 5.30 Comm | 0.30398 | 0.30398 | 0.30398 | 0.0 | 1.88 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.01 Other | | 0.6182 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46156 ave 46156 max 46156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46156 Ave neighs/atom = 397.897 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 : 1462337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462337 -334.31192 -334.31192 -173.96056 274.6526 75.887571 -872.42187 -334.31192 0 1462400 -334.31695 -334.31695 7.9940701 61.196104 27.984996 -65.198889 -334.31695 0 1462500 -334.31723 -334.31723 -0.25809989 9.1997015 -0.88291206 -9.0910891 -334.31723 0 1462600 -334.31725 -334.31725 -1.9072666 -3.211299 -1.7425539 -0.76794677 -334.31725 0 1462700 -334.31725 -334.31725 0.053273446 0.15510407 -0.050183078 0.05489935 -334.31725 0 1462800 -334.31725 -334.31725 0.010483916 0.045395067 0.0065295807 -0.0204729 -334.31725 0 1462900 -334.31725 -334.31725 -5.059328e-06 -4.2659568e-05 -2.2485071e-05 4.9966654e-05 -334.31725 0 1463000 -334.31725 -334.31725 -8.1370467e-06 -7.9763068e-06 -7.8818382e-06 -8.552995e-06 -334.31725 0 1463060 -334.31725 -334.31725 -5.9288954e-06 -6.2741743e-06 -7.495361e-06 -4.0171509e-06 -334.31725 0 Loop time of 21.3794 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.311921494 -334.31724633 -334.31724633 Force two-norm initial, final = 1.13494 1.26618e-08 Force max component initial, final = 1.04277 8.95665e-09 Final line search alpha, max atom move = 1 8.95665e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.764 | 18.764 | 18.764 | 0.0 | 87.77 Neigh | 0.90044 | 0.90044 | 0.90044 | 0.0 | 4.21 Comm | 0.30262 | 0.30262 | 0.30262 | 0.0 | 1.42 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.018217 | 0.018217 | 0.018217 | 0.0 | 0.09 Other | | 1.394 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46196 ave 46196 max 46196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46196 Ave neighs/atom = 398.241 Neighbor list builds = 103 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 : 1463060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463060 -334.44672 -334.44672 -160.42615 259.10351 107.25554 -847.6375 -334.44672 0 1463100 -334.45159 -334.45159 -44.955812 2.416159 -67.737341 -69.546255 -334.45159 0 1463200 -334.45206 -334.45206 -10.068321 24.278944 -45.047026 -9.4368818 -334.45206 0 1463300 -334.45209 -334.45209 -0.07691631 1.23352 0.77675349 -2.2410224 -334.45209 0 1463400 -334.45209 -334.45209 0.048842134 -2.2058332 1.4700628 0.88229677 -334.45209 0 1463500 -334.45209 -334.45209 0.04123794 0.050252281 0.020473435 0.052988104 -334.45209 0 1463600 -334.45209 -334.45209 0.00027964263 -0.0058625955 0.0047721832 0.0019293402 -334.45209 0 1463700 -334.45209 -334.45209 0.0002330508 3.1232224e-05 0.00014421445 0.00052370574 -334.45209 0 1463771 -334.45209 -334.45209 -2.5389711e-05 -2.3488354e-05 -2.7357508e-05 -2.532327e-05 -334.45209 0 Loop time of 21.1731 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.446720331 -334.452089812 -334.452089812 Force two-norm initial, final = 1.10618 5.27981e-08 Force max component initial, final = 1.01284 3.26812e-08 Final line search alpha, max atom move = 1 3.26812e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.023 | 19.023 | 19.023 | 0.0 | 89.84 Neigh | 0.99295 | 0.99295 | 0.99295 | 0.0 | 4.69 Comm | 0.33912 | 0.33912 | 0.33912 | 0.0 | 1.60 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0020764 | 0.0020764 | 0.0020764 | 0.0 | 0.01 Other | | 0.8159 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46233 ave 46233 max 46233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46233 Ave neighs/atom = 398.56 Neighbor list builds = 108 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463771 -334.57731 -334.57731 -157.27455 201.66006 140.54921 -814.03292 -334.57731 0 1463800 -334.58183 -334.58183 -161.26043 -216.51592 -75.920799 -191.34457 -334.58183 0 1463900 -334.5823 -334.5823 -1.2757415 -1.1169805 2.4133851 -5.1236293 -334.5823 0 1464000 -334.5823 -334.5823 0.93812608 -0.1235598 0.73045485 2.2074832 -334.5823 0 1464100 -334.5823 -334.5823 -0.13275047 -0.28191307 -0.2419133 0.12557496 -334.5823 0 1464200 -334.5823 -334.5823 0.023680136 0.22936081 -0.20962805 0.05130765 -334.5823 0 1464300 -334.5823 -334.5823 -0.0063713598 0.0020313367 -0.013415751 -0.0077296645 -334.5823 0 1464372 -334.5823 -334.5823 -3.091939e-05 0.00065037692 -0.00048705416 -0.00025608093 -334.5823 0 Loop time of 17.6804 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 = -334.577311429 -334.582300031 -334.582300031 Force two-norm initial, final = 1.05399 2.50984e-06 Force max component initial, final = 0.97242 7.76552e-07 Final line search alpha, max atom move = 1 7.76552e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.465 | 15.465 | 15.465 | 0.0 | 87.47 Neigh | 0.56503 | 0.56503 | 0.56503 | 0.0 | 3.20 Comm | 0.44869 | 0.44869 | 0.44869 | 0.0 | 2.54 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.0016372 | 0.0016372 | 0.0016372 | 0.0 | 0.01 Other | | 1.199 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46053 ave 46053 max 46053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46053 Ave neighs/atom = 397.009 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 : 1464372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464372 -334.69625 -334.69625 -145.2435 134.33113 163.18565 -733.24728 -334.69625 0 1464400 -334.69988 -334.69988 14.365971 -27.164878 21.416817 48.845973 -334.69988 0 1464500 -334.70036 -334.70036 1.1264086 -0.73969605 0.87181965 3.2471023 -334.70036 0 1464600 -334.70038 -334.70038 -1.2256939 -1.8035524 1.5928063 -3.4663356 -334.70038 0 1464700 -334.70038 -334.70038 0.075274217 0.31672594 -0.30944279 0.2185395 -334.70038 0 1464800 -334.70038 -334.70038 0.17350843 0.29478384 -0.14302021 0.36876165 -334.70038 0 1464900 -334.70038 -334.70038 -0.017700103 -0.0029173025 -0.023672896 -0.026510111 -334.70038 0 1465000 -334.70038 -334.70038 -0.00029149853 -0.0020975979 0.0046076338 -0.0033845315 -334.70038 0 1465100 -334.70038 -334.70038 6.6000597e-05 -7.5571118e-05 0.00020205363 7.151928e-05 -334.70038 0 1465124 -334.70038 -334.70038 3.2067806e-08 -1.0546083e-06 1.090909e-08 1.1399026e-06 -334.70038 0 Loop time of 22.1026 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.696247153 -334.700383863 -334.700383863 Force two-norm initial, final = 0.946281 1.02962e-08 Force max component initial, final = 0.875695 2.36345e-09 Final line search alpha, max atom move = 1 2.36345e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.06 | 20.06 | 20.06 | 0.0 | 90.76 Neigh | 0.74892 | 0.74892 | 0.74892 | 0.0 | 3.39 Comm | 0.39828 | 0.39828 | 0.39828 | 0.0 | 1.80 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0020659 | 0.0020659 | 0.0020659 | 0.0 | 0.01 Other | | 0.8931 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46058 ave 46058 max 46058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46058 Ave neighs/atom = 397.052 Neighbor list builds = 96 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 : 1465124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465124 -334.79624 -334.79624 -121.67623 43.696731 199.19082 -607.91624 -334.79624 0 1465200 -334.7991 -334.7991 -3.0296065 -22.78851 13.280955 0.41873519 -334.7991 0 1465300 -334.79915 -334.79915 0.11859518 -0.28616105 0.42810678 0.2138398 -334.79915 0 1465400 -334.79915 -334.79915 0.59199675 0.17951037 0.68877268 0.90770721 -334.79915 0 1465500 -334.79915 -334.79915 -0.0038814574 0.031561242 0.0038328989 -0.047038514 -334.79915 0 1465600 -334.79915 -334.79915 -0.00045691665 0.00017408289 -0.0014040983 -0.00014073459 -334.79915 0 1465700 -334.79915 -334.79915 -0.00010325092 -0.00052041753 -0.00012142176 0.00033208653 -334.79915 0 1465800 -334.79915 -334.79915 -8.1827368e-06 -1.4639573e-06 1.6165012e-05 -3.9249265e-05 -334.79915 0 1465895 -334.79915 -334.79915 5.6993011e-08 4.1060567e-08 5.5771505e-08 7.414696e-08 -334.79915 0 Loop time of 22.3447 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 = -334.796237024 -334.799152975 -334.799152975 Force two-norm initial, final = 0.794763 1.60761e-10 Force max component initial, final = 0.725854 8.85505e-11 Final line search alpha, max atom move = 1 8.85505e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.583 | 20.583 | 20.583 | 0.0 | 92.12 Neigh | 0.44404 | 0.44404 | 0.44404 | 0.0 | 1.99 Comm | 0.22522 | 0.22522 | 0.22522 | 0.0 | 1.01 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0021415 | 0.0021415 | 0.0021415 | 0.0 | 0.01 Other | | 1.09 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 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 : 1465895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465895 -334.87098 -334.87098 -86.002032 -54.784418 242.43256 -445.65423 -334.87098 0 1465900 -334.872 -334.872 -41.096775 -104.80105 7.5505267 -26.039801 -334.872 0 1466000 -334.87259 -334.87259 -1.0537111 3.9783266 -15.971478 8.8320179 -334.87259 0 1466100 -334.87261 -334.87261 3.7149413 0.01599933 6.7662886 4.362536 -334.87261 0 1466200 -334.87261 -334.87261 -0.050784424 0.014828394 -0.11752348 -0.049658183 -334.87261 0 1466234 -334.87261 -334.87261 -0.0031836564 0.0059385741 -0.028806958 0.013317414 -334.87261 0 Loop time of 10.3291 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.87097568 -334.872609681 -334.872609681 Force two-norm initial, final = 0.629623 5.76533e-05 Force max component initial, final = 0.532017 3.43784e-05 Final line search alpha, max atom move = 1 3.43784e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8965 | 8.8965 | 8.8965 | 0.0 | 86.13 Neigh | 0.57967 | 0.57967 | 0.57967 | 0.0 | 5.61 Comm | 0.20386 | 0.20386 | 0.20386 | 0.0 | 1.97 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.01 Other | | 0.6478 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 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 : 1466234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466234 -334.91665 -334.91665 -54.799447 -160.34538 267.59656 -271.64952 -334.91665 0 1466300 -334.91728 -334.91728 5.3194052 9.3618051 5.0731009 1.5233095 -334.91728 0 1466400 -334.91731 -334.91731 0.05353178 -1.1234538 1.0446414 0.23940778 -334.91731 0 1466500 -334.91731 -334.91731 -0.99682396 -1.2284825 -1.2166416 -0.54534781 -334.91731 0 1466600 -334.91731 -334.91731 0.26331174 0.024849697 1.1920264 -0.42694087 -334.91731 0 1466700 -334.91731 -334.91731 -0.033957186 0.01752709 0.023620638 -0.14301929 -334.91731 0 1466800 -334.91731 -334.91731 -0.0069864971 -0.016144478 -0.015287846 0.010472833 -334.91731 0 1466859 -334.91731 -334.91731 -0.0024847282 -0.021652305 0.015564945 -0.0013668245 -334.91731 0 Loop time of 18.2029 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.916648977 -334.917309302 -334.917309302 Force two-norm initial, final = 0.503419 3.68005e-05 Force max component initial, final = 0.324252 2.58469e-05 Final line search alpha, max atom move = 1 2.58469e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.442 | 16.442 | 16.442 | 0.0 | 90.33 Neigh | 0.40552 | 0.40552 | 0.40552 | 0.0 | 2.23 Comm | 0.34428 | 0.34428 | 0.34428 | 0.0 | 1.89 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0017185 | 0.0017185 | 0.0017185 | 0.0 | 0.01 Other | | 1.009 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46086 ave 46086 max 46086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46086 Ave neighs/atom = 397.293 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466859 -334.93291 -334.93291 -30.112368 -264.0997 271.93483 -98.172235 -334.93291 0 1466900 -334.93308 -334.93308 9.0236483 11.111558 6.2903796 9.6690074 -334.93308 0 1467000 -334.93309 -334.93309 -0.29615599 -0.48469883 -0.32505321 -0.078715923 -334.93309 0 1467100 -334.93309 -334.93309 -0.30723313 -0.18503064 0.0098345029 -0.74650326 -334.93309 0 1467200 -334.93309 -334.93309 -0.14857298 -0.027844985 -0.31392173 -0.10395222 -334.93309 0 1467300 -334.93309 -334.93309 -0.019934512 -0.035246285 -0.060831122 0.03627387 -334.93309 0 1467365 -334.93309 -334.93309 0.0018754489 -0.0065600961 0.0052617342 0.0069247084 -334.93309 0 Loop time of 14.7829 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 = -334.932912513 -334.933091302 -334.933091302 Force two-norm initial, final = 0.468948 1.31204e-05 Force max component initial, final = 0.324568 8.26517e-06 Final line search alpha, max atom move = 1 8.26517e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.12 | 13.12 | 13.12 | 0.0 | 88.75 Neigh | 0.41394 | 0.41394 | 0.41394 | 0.0 | 2.80 Comm | 0.4096 | 0.4096 | 0.4096 | 0.0 | 2.77 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0014238 | 0.0014238 | 0.0014238 | 0.0 | 0.01 Other | | 0.8378 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46084 ave 46084 max 46084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46084 Ave neighs/atom = 397.276 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 : 1467365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467365 -334.92282 -334.92282 11.919593 -331.76608 302.58398 64.940879 -334.92282 0 1467400 -334.92298 -334.92298 -1.1085487 -2.8224257 6.1559508 -6.6591711 -334.92298 0 1467500 -334.92299 -334.92299 -0.27812852 -0.23867268 -1.1218579 0.52614502 -334.92299 0 1467600 -334.92299 -334.92299 -0.38460784 -0.37219638 -0.29938362 -0.4822435 -334.92299 0 1467700 -334.92299 -334.92299 0.052395976 -0.0057360751 -0.093558238 0.25648224 -334.92299 0 1467800 -334.92299 -334.92299 9.689335e-06 0.0010478126 0.00083775203 -0.0018564967 -334.92299 0 1467900 -334.92299 -334.92299 -6.9704003e-08 -1.508463e-06 -3.2184187e-05 3.3483538e-05 -334.92299 0 1468000 -334.92299 -334.92299 8.1951275e-08 1.115411e-07 5.0581637e-08 8.3731088e-08 -334.92299 0 1468099 -334.92299 -334.92299 4.203979e-09 -5.2547957e-09 1.1635872e-08 6.2308603e-09 -334.92299 0 Loop time of 20.7888 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 = -334.922816722 -334.922985674 -334.922985674 Force two-norm initial, final = 0.542206 1.71763e-11 Force max component initial, final = 0.395964 1.38834e-11 Final line search alpha, max atom move = 1 1.38834e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.268 | 19.268 | 19.268 | 0.0 | 92.68 Neigh | 0.071768 | 0.071768 | 0.071768 | 0.0 | 0.35 Comm | 0.35506 | 0.35506 | 0.35506 | 0.0 | 1.71 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.022429 | 0.022429 | 0.022429 | 0.0 | 0.11 Other | | 1.072 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46046 ave 46046 max 46046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46046 Ave neighs/atom = 396.948 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 : 1468099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468099 -334.89194 -334.89194 37.661858 -382.03442 302.73889 192.2811 -334.89194 0 1468100 -334.8921 -334.8921 -46.84073 -32.543101 -11.226872 -96.752217 -334.8921 0 1468200 -334.89238 -334.89238 2.2788635 -7.5303932 5.8896407 8.4773429 -334.89238 0 1468300 -334.89238 -334.89238 0.020164574 0.34718399 -0.0084877862 -0.27820248 -334.89238 0 1468400 -334.89238 -334.89238 0.032722357 0.027797806 0.037842127 0.032527137 -334.89238 0 1468489 -334.89238 -334.89238 0.00010809422 0.00095107585 0.0011438485 -0.0017706416 -334.89238 0 Loop time of 11.5102 on 1 procs for 390 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.891938589 -334.892378192 -334.892378192 Force two-norm initial, final = 0.629298 3.95299e-06 Force max component initial, final = 0.455967 2.11314e-06 Final line search alpha, max atom move = 1 2.11314e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.32 | 10.32 | 10.32 | 0.0 | 89.66 Neigh | 0.59272 | 0.59272 | 0.59272 | 0.0 | 5.15 Comm | 0.17244 | 0.17244 | 0.17244 | 0.0 | 1.50 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.021439 | 0.021439 | 0.021439 | 0.0 | 0.19 Other | | 0.4033 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45820 ave 45820 max 45820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45820 Ave neighs/atom = 395 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 : 1468489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468489 -334.93114 -334.93114 -48.07524 7.0066494 87.168415 -238.40078 -334.93114 0 1468500 -334.93145 -334.93145 15.277382 41.078233 6.9407451 -2.1868332 -334.93145 0 1468600 -334.93159 -334.93159 2.5698938 8.2088026 -0.52348011 0.024359047 -334.93159 0 1468700 -334.9316 -334.9316 -1.0430673 -2.7048804 -0.79428325 0.36996167 -334.9316 0 1468800 -334.9316 -334.9316 -0.021172648 0.16345053 0.096100825 -0.3230693 -334.9316 0 1468900 -334.9316 -334.9316 -0.036242084 -0.26986437 0.16032751 0.00081061441 -334.9316 0 1469000 -334.9316 -334.9316 -8.058601e-06 0.00038315156 0.00062169708 -0.0010290244 -334.9316 0 1469100 -334.9316 -334.9316 2.5993601e-07 7.9003436e-06 -9.9673783e-06 2.8468427e-06 -334.9316 0 1469200 -334.9316 -334.9316 3.2371834e-09 -1.6521054e-08 -8.8187199e-09 3.5051324e-08 -334.9316 0 1469227 -334.9316 -334.9316 -8.9887333e-08 -1.1069137e-08 -1.098842e-07 -1.4870866e-07 -334.9316 0 Loop time of 21.454 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.931136593 -334.931601253 -334.931601253 Force two-norm initial, final = 0.314821 2.21923e-10 Force max component initial, final = 0.284551 1.77513e-10 Final line search alpha, max atom move = 1 1.77513e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.256 | 19.256 | 19.256 | 0.0 | 89.75 Neigh | 0.69816 | 0.69816 | 0.69816 | 0.0 | 3.25 Comm | 0.41846 | 0.41846 | 0.41846 | 0.0 | 1.95 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.00 Modify | 0.0019391 | 0.0019391 | 0.0019391 | 0.0 | 0.01 Other | | 1.079 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45850 ave 45850 max 45850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45850 Ave neighs/atom = 395.259 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469227 -334.892 -334.892 48.960262 -405.29641 309.61564 242.56156 -334.892 0 1469300 -334.8926 -334.8926 0.21947876 0.54208578 0.64268696 -0.52633647 -334.8926 0 1469400 -334.89261 -334.89261 1.0625279 -0.72216475 2.1986618 1.7110867 -334.89261 0 1469500 -334.89261 -334.89261 0.63754388 0.61894948 -0.098993581 1.3926758 -334.89261 0 1469600 -334.89261 -334.89261 0.42318534 1.1104786 -0.32255385 0.48163122 -334.89261 0 1469700 -334.89261 -334.89261 -0.0029194428 -0.0026236779 -0.0028427899 -0.0032918606 -334.89261 0 1469800 -334.89261 -334.89261 -1.6682952e-05 7.9244629e-05 -0.00014586915 1.6575667e-05 -334.89261 0 1469881 -334.89261 -334.89261 7.4778359e-07 7.7210321e-07 7.9495079e-07 6.7629677e-07 -334.89261 0 Loop time of 18.8663 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 = -334.892001903 -334.892613475 -334.892613475 Force two-norm initial, final = 0.679657 2.80965e-09 Force max component initial, final = 0.483723 9.48554e-10 Final line search alpha, max atom move = 1 9.48554e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.074 | 17.074 | 17.074 | 0.0 | 90.50 Neigh | 0.45196 | 0.45196 | 0.45196 | 0.0 | 2.40 Comm | 0.31524 | 0.31524 | 0.31524 | 0.0 | 1.67 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0018256 | 0.0018256 | 0.0018256 | 0.0 | 0.01 Other | | 1.023 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45820 ave 45820 max 45820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45820 Ave neighs/atom = 395 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 : 1469881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469881 -334.84496 -334.84496 64.703869 -382.10445 281.30632 294.90974 -334.84496 0 1469900 -334.84567 -334.84567 -8.0908549 -0.58387692 -17.878432 -5.8102556 -334.84567 0 1470000 -334.84575 -334.84575 -0.82471604 -2.3017879 -0.11386017 -0.05850001 -334.84575 0 1470100 -334.84575 -334.84575 -0.53436585 -0.38042655 -0.5887445 -0.63392651 -334.84575 0 1470200 -334.84575 -334.84575 -0.0030098611 0.035145529 0.33453938 -0.37871449 -334.84575 0 1470300 -334.84575 -334.84575 -0.054291976 -0.0220018 -0.076602896 -0.064271231 -334.84575 0 1470385 -334.84575 -334.84575 0.0023847591 0.002065789 0.0020554016 0.0030330867 -334.84575 0 Loop time of 14.7314 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.844964404 -334.845750363 -334.845750363 Force two-norm initial, final = 0.674933 5.38225e-06 Force max component initial, final = 0.456073 3.61989e-06 Final line search alpha, max atom move = 1 3.61989e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.245 | 13.245 | 13.245 | 0.0 | 89.91 Neigh | 0.48607 | 0.48607 | 0.48607 | 0.0 | 3.30 Comm | 0.2514 | 0.2514 | 0.2514 | 0.0 | 1.71 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.01 Other | | 0.7476 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45593 ave 45593 max 45593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45593 Ave neighs/atom = 393.043 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 : 1470385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470385 -334.79701 -334.79701 59.51711 -343.1198 238.95065 282.72049 -334.79701 0 1470400 -334.79766 -334.79766 7.5517386 -1.850978 -0.4514476 24.957641 -334.79766 0 1470500 -334.79777 -334.79777 -1.6316628 -12.013727 -4.2718704 11.390609 -334.79777 0 1470600 -334.79778 -334.79778 -0.12953227 2.5773985 -0.89514622 -2.070849 -334.79778 0 1470700 -334.79778 -334.79778 -0.33758603 -0.10445596 -0.86182447 -0.046477664 -334.79778 0 1470800 -334.79778 -334.79778 -0.12105897 -0.070886251 -0.090529582 -0.20176107 -334.79778 0 1470900 -334.79778 -334.79778 3.5929541e-05 0.00012139084 0.0001155058 -0.00012910802 -334.79778 0 1471000 -334.79778 -334.79778 -1.3514995e-07 -3.9222967e-07 -3.4513607e-07 3.3191588e-07 -334.79778 0 1471100 -334.79778 -334.79778 7.8060174e-09 3.7313517e-09 8.9818932e-09 1.0704807e-08 -334.79778 0 1471167 -334.79778 -334.79778 3.2750568e-09 4.3582831e-09 6.862944e-09 -1.3960569e-09 -334.79778 0 Loop time of 22.6894 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 = -334.797006347 -334.797778371 -334.797778371 Force two-norm initial, final = 0.611812 1.61273e-11 Force max component initial, final = 0.409578 8.19121e-12 Final line search alpha, max atom move = 1 8.19121e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.676 | 20.676 | 20.676 | 0.0 | 91.13 Neigh | 0.56508 | 0.56508 | 0.56508 | 0.0 | 2.49 Comm | 0.37799 | 0.37799 | 0.37799 | 0.0 | 1.67 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0021558 | 0.0021558 | 0.0021558 | 0.0 | 0.01 Other | | 1.068 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45612 ave 45612 max 45612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45612 Ave neighs/atom = 393.207 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 : 1471167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471167 -334.75361 -334.75361 43.834861 -311.52063 190.81638 252.20883 -334.75361 0 1471200 -334.75417 -334.75417 5.5403885 9.370657 1.8564502 5.3940584 -334.75417 0 1471300 -334.75421 -334.75421 0.1265899 0.23291366 0.27058455 -0.1237285 -334.75421 0 1471400 -334.75421 -334.75421 0.018209615 -0.0069203791 0.12370106 -0.062151842 -334.75421 0 1471500 -334.75421 -334.75421 0.0008896891 -0.0041658955 0.010430259 -0.0035952962 -334.75421 0 1471505 -334.75421 -334.75421 -5.7250479e-05 -5.7111824e-05 0.00049845682 -0.00061309643 -334.75421 0 Loop time of 9.81464 on 1 procs for 338 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.753609802 -334.754208127 -334.754208127 Force two-norm initial, final = 0.538533 2.18136e-06 Force max component initial, final = 0.371892 7.31843e-07 Final line search alpha, max atom move = 1 7.31843e-07 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9117 | 8.9117 | 8.9117 | 0.0 | 90.80 Neigh | 0.2835 | 0.2835 | 0.2835 | 0.0 | 2.89 Comm | 0.25697 | 0.25697 | 0.25697 | 0.0 | 2.62 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.01 Other | | 0.3614 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45615 ave 45615 max 45615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45615 Ave neighs/atom = 393.233 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 : 1471505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471505 -334.71896 -334.71896 36.409445 -248.48393 142.98538 214.72688 -334.71896 0 1471600 -334.71934 -334.71934 -2.8406221 -6.8793569 -3.3985373 1.7560279 -334.71934 0 1471700 -334.71935 -334.71935 -0.058168432 -0.99866854 1.2449468 -0.42078355 -334.71935 0 1471800 -334.71935 -334.71935 0.57262017 1.2693994 0.090366844 0.35809429 -334.71935 0 1471900 -334.71935 -334.71935 -0.20077666 -0.38944453 -0.54701755 0.33413208 -334.71935 0 1472000 -334.71935 -334.71935 0.00040345768 -0.00086170233 -0.0015913449 0.0036634202 -334.71935 0 1472045 -334.71935 -334.71935 0.00038584597 3.2168449e-05 -1.8692723e-05 0.0011440622 -334.71935 0 Loop time of 15.9388 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 = -334.718957662 -334.719345921 -334.719345921 Force two-norm initial, final = 0.434424 1.48248e-06 Force max component initial, final = 0.296658 1.36575e-06 Final line search alpha, max atom move = 1 1.36575e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.157 | 14.157 | 14.157 | 0.0 | 88.82 Neigh | 0.78084 | 0.78084 | 0.78084 | 0.0 | 4.90 Comm | 0.24428 | 0.24428 | 0.24428 | 0.0 | 1.53 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0014362 | 0.0014362 | 0.0014362 | 0.0 | 0.01 Other | | 0.7553 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45635 ave 45635 max 45635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45635 Ave neighs/atom = 393.405 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472045 -334.69611 -334.69611 18.035707 -162.51695 90.722774 125.9013 -334.69611 0 1472100 -334.69627 -334.69627 0.061490874 -0.080971701 1.0225711 -0.75712673 -334.69627 0 1472200 -334.69627 -334.69627 -0.33394347 0.063942346 -0.40475085 -0.66102191 -334.69627 0 1472300 -334.69627 -334.69627 0.045706735 -0.32314213 -0.33072755 0.79098988 -334.69627 0 1472400 -334.69627 -334.69627 0.07221888 0.13204762 0.015465689 0.069143327 -334.69627 0 1472500 -334.69627 -334.69627 0.01833029 0.024781801 0.018407338 0.01180173 -334.69627 0 1472600 -334.69627 -334.69627 0.026358497 0.023443863 0.029938939 0.025692689 -334.69627 0 1472671 -334.69627 -334.69627 0.0025623353 0.0028033063 0.0022258395 0.0026578603 -334.69627 0 Loop time of 17.8364 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.696114489 -334.696274668 -334.696274668 Force two-norm initial, final = 0.272908 6.89508e-06 Force max component initial, final = 0.194035 3.34752e-06 Final line search alpha, max atom move = 1 3.34752e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.548 | 16.548 | 16.548 | 0.0 | 92.78 Neigh | 0.2782 | 0.2782 | 0.2782 | 0.0 | 1.56 Comm | 0.26121 | 0.26121 | 0.26121 | 0.0 | 1.46 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.021898 | 0.021898 | 0.021898 | 0.0 | 0.12 Other | | 0.7265 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45635 ave 45635 max 45635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45635 Ave neighs/atom = 393.405 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 : 1472671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472671 -334.68692 -334.68692 -1.2307928 -70.802281 36.811552 30.29835 -334.68692 0 1472700 -334.68695 -334.68695 3.1062609 7.1736083 0.81165361 1.3335207 -334.68695 0 1472800 -334.68695 -334.68695 0.11450362 -0.063787506 1.1152985 -0.70800018 -334.68695 0 1472900 -334.68695 -334.68695 -0.14626206 -0.48568551 -0.22462032 0.27151964 -334.68695 0 1473000 -334.68695 -334.68695 0.12928863 0.519995 0.034645841 -0.16677495 -334.68695 0 1473100 -334.68695 -334.68695 0.00067958872 0.00021017388 0.0052626855 -0.0034340932 -334.68695 0 1473200 -334.68695 -334.68695 9.7496899e-06 -0.00038466154 0.00028080858 0.00013310203 -334.68695 0 1473300 -334.68695 -334.68695 1.4517902e-06 1.0023326e-06 6.9945858e-07 2.6535793e-06 -334.68695 0 1473400 -334.68695 -334.68695 1.407182e-08 -9.893514e-08 7.2723272e-08 6.8427329e-08 -334.68695 0 1473500 -334.68695 -334.68695 -8.3821094e-09 -1.1505424e-08 -7.0775498e-09 -6.5633541e-09 -334.68695 0 1473536 -334.68695 -334.68695 3.7772254e-09 7.6696094e-09 6.8445287e-09 -3.1824619e-09 -334.68695 0 Loop time of 24.3962 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.68692466 -334.686948785 -334.686948785 Force two-norm initial, final = 0.104047 1.37584e-11 Force max component initial, final = 0.0845359 9.15782e-12 Final line search alpha, max atom move = 1 9.15782e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.571 | 22.571 | 22.571 | 0.0 | 92.52 Neigh | 0.045505 | 0.045505 | 0.045505 | 0.0 | 0.19 Comm | 0.45417 | 0.45417 | 0.45417 | 0.0 | 1.86 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0021007 | 0.0021007 | 0.0021007 | 0.0 | 0.01 Other | | 1.323 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45661 ave 45661 max 45661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45661 Ave neighs/atom = 393.629 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 : 1473536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473536 -334.69207 -334.69207 -12.707837 22.438125 -25.841107 -34.720528 -334.69207 0 1473600 -334.69208 -334.69208 0.56305427 -0.92243291 -0.15004629 2.761642 -334.69208 0 1473700 -334.69208 -334.69208 -0.024120486 -0.16127891 -0.6422603 0.73117776 -334.69208 0 1473800 -334.69208 -334.69208 -0.013290636 -0.015666219 -0.037180251 0.012974563 -334.69208 0 1473900 -334.69208 -334.69208 0.00032435381 -0.0037498025 0.0099086034 -0.0051857395 -334.69208 0 1473964 -334.69208 -334.69208 -1.474555e-06 -3.4851983e-06 9.7257237e-07 -1.9110391e-06 -334.69208 0 Loop time of 12.2069 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 = -334.692065198 -334.69207974 -334.69207974 Force two-norm initial, final = 0.060194 3.95444e-08 Force max component initial, final = 0.0414553 8.70486e-09 Final line search alpha, max atom move = 1 8.70486e-09 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.09 | 11.09 | 11.09 | 0.0 | 90.85 Neigh | 0.13716 | 0.13716 | 0.13716 | 0.0 | 1.12 Comm | 0.19136 | 0.19136 | 0.19136 | 0.0 | 1.57 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.01 Other | | 0.7866 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45685 ave 45685 max 45685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45685 Ave neighs/atom = 393.836 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 : 1473964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473964 -334.71117 -334.71117 -18.458861 122.57551 -76.2638 -101.68829 -334.71117 0 1474000 -334.71128 -334.71128 4.1694301 10.761524 11.367453 -9.6206864 -334.71128 0 1474100 -334.71128 -334.71128 -2.0570376 -2.9130197 -1.3167813 -1.9413118 -334.71128 0 1474200 -334.71128 -334.71128 -1.0368764 -0.61254596 -1.9209663 -0.57711708 -334.71128 0 1474300 -334.71128 -334.71128 -0.21027125 -0.11068848 0.16870766 -0.68883294 -334.71128 0 1474400 -334.71128 -334.71128 -0.0027152885 0.00095047244 -0.0025752812 -0.0065210567 -334.71128 0 1474469 -334.71128 -334.71128 -7.2615724e-06 0.00016031911 0.00018061168 -0.0003627155 -334.71128 0 Loop time of 14.5309 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 = -334.711170659 -334.711281687 -334.711281687 Force two-norm initial, final = 0.215046 9.26196e-07 Force max component initial, final = 0.146348 4.33077e-07 Final line search alpha, max atom move = 1 4.33077e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.764 | 13.764 | 13.764 | 0.0 | 94.73 Neigh | 0.17717 | 0.17717 | 0.17717 | 0.0 | 1.22 Comm | 0.10485 | 0.10485 | 0.10485 | 0.0 | 0.72 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.01 Other | | 0.483 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45689 ave 45689 max 45689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45689 Ave neighs/atom = 393.871 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 : 1474469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474469 -334.74252 -334.74252 -43.928461 204.09981 -133.72277 -202.16242 -334.74252 0 1474500 -334.74283 -334.74283 -2.5367144 -6.86642 -3.659546 2.9158227 -334.74283 0 1474600 -334.74285 -334.74285 -0.05556276 -1.0782093 0.74012619 0.17139483 -334.74285 0 1474700 -334.74285 -334.74285 -0.00027447475 0.020463896 -0.030371823 0.0090845032 -334.74285 0 1474800 -334.74285 -334.74285 0.022378754 0.02504785 0.025924547 0.016163864 -334.74285 0 1474830 -334.74285 -334.74285 -0.0012165386 -0.0016389212 -0.00071724181 -0.001293453 -334.74285 0 Loop time of 10.5559 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.742520164 -334.74284988 -334.74284988 Force two-norm initial, final = 0.384668 4.76248e-06 Force max component initial, final = 0.243677 1.95626e-06 Final line search alpha, max atom move = 1 1.95626e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7267 | 9.7267 | 9.7267 | 0.0 | 92.14 Neigh | 0.3133 | 0.3133 | 0.3133 | 0.0 | 2.97 Comm | 0.15601 | 0.15601 | 0.15601 | 0.0 | 1.48 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.01 Other | | 0.3589 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45725 ave 45725 max 45725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45725 Ave neighs/atom = 394.181 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474830 -334.7835 -334.7835 -33.234152 296.40472 -174.10059 -222.00658 -334.7835 0 1474900 -334.78401 -334.78401 -2.3144848 0.14359402 0.14095974 -7.2280082 -334.78401 0 1475000 -334.78402 -334.78402 0.88803033 1.0207895 1.9683808 -0.32507934 -334.78402 0 1475100 -334.78402 -334.78402 -0.38213126 -0.73656903 0.14136953 -0.55119429 -334.78402 0 1475200 -334.78402 -334.78402 0.022767391 -0.042326066 0.021573644 0.089054595 -334.78402 0 1475300 -334.78402 -334.78402 0.022511695 0.089940048 0.042791072 -0.065196037 -334.78402 0 1475400 -334.78402 -334.78402 -0.0010666793 -0.0014064689 -0.0013139907 -0.00047957818 -334.78402 0 1475500 -334.78402 -334.78402 0.00030986044 0.00028465174 0.00035014488 0.0002947847 -334.78402 0 1475600 -334.78402 -334.78402 -2.5755225e-06 1.4458239e-07 -1.2802924e-06 -6.5908575e-06 -334.78402 0 1475619 -334.78402 -334.78402 -3.4075244e-09 1.7948662e-08 -1.4151152e-08 -1.4020083e-08 -334.78402 0 Loop time of 23.0443 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 = -334.783502507 -334.784024335 -334.784024335 Force two-norm initial, final = 0.49656 3.47639e-11 Force max component initial, final = 0.353859 2.14212e-11 Final line search alpha, max atom move = 1 2.14212e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.941 | 20.941 | 20.941 | 0.0 | 90.87 Neigh | 0.58563 | 0.58563 | 0.58563 | 0.0 | 2.54 Comm | 0.40583 | 0.40583 | 0.40583 | 0.0 | 1.76 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0019414 | 0.0019414 | 0.0019414 | 0.0 | 0.01 Other | | 1.109 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45719 ave 45719 max 45719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45719 Ave neighs/atom = 394.129 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 : 1475619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475619 -334.83018 -334.83018 -53.759375 340.93002 -223.90169 -278.30645 -334.83018 0 1475700 -334.83088 -334.83088 -22.809188 -4.9514499 -36.971209 -26.504906 -334.83088 0 1475800 -334.83089 -334.83089 -0.10062904 0.14329652 0.093702849 -0.53888649 -334.83089 0 1475900 -334.83089 -334.83089 0.21569793 0.51843012 0.48960203 -0.36093837 -334.83089 0 1476000 -334.83089 -334.83089 0.071469581 -0.12930723 0.045835829 0.29788014 -334.83089 0 1476100 -334.83089 -334.83089 7.5236816e-05 -9.6441413e-05 -0.001379102 0.0017012539 -334.83089 0 1476200 -334.83089 -334.83089 -4.4538616e-06 -1.2169437e-05 -4.960561e-07 -6.9609165e-07 -334.83089 0 1476300 -334.83089 -334.83089 -1.4830359e-06 -1.1817971e-06 -2.4672452e-06 -8.0006541e-07 -334.83089 0 1476400 -334.83089 -334.83089 -3.2360933e-08 2.473274e-08 -1.477367e-07 2.5921161e-08 -334.83089 0 1476486 -334.83089 -334.83089 4.1583062e-09 1.2787264e-09 7.3502957e-09 3.8458964e-09 -334.83089 0 Loop time of 24.8026 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.83017673 -334.830893281 -334.830893281 Force two-norm initial, final = 0.598136 1.02749e-11 Force max component initial, final = 0.406993 8.77576e-12 Final line search alpha, max atom move = 1 8.77576e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.557 | 22.557 | 22.557 | 0.0 | 90.94 Neigh | 0.51457 | 0.51457 | 0.51457 | 0.0 | 2.07 Comm | 0.41012 | 0.41012 | 0.41012 | 0.0 | 1.65 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.022309 | 0.022309 | 0.022309 | 0.0 | 0.09 Other | | 1.299 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45747 ave 45747 max 45747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45747 Ave neighs/atom = 394.371 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 : 1476486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476486 -334.87735 -334.87735 -57.259877 371.58658 -263.67412 -279.69209 -334.87735 0 1476500 -334.87797 -334.87797 -19.061542 -18.122298 14.096393 -53.15872 -334.87797 0 1476600 -334.87811 -334.87811 -4.4276591 7.8804592 -5.3362705 -15.827166 -334.87811 0 1476700 -334.87811 -334.87811 0.16211849 0.17174618 0.2091497 0.1054596 -334.87811 0 1476800 -334.87811 -334.87811 0.10804826 0.048354862 0.17039854 0.10539138 -334.87811 0 1476900 -334.87811 -334.87811 0.23121767 0.20470066 0.049463206 0.43948913 -334.87811 0 1477000 -334.87811 -334.87811 0.00012166958 2.2134585e-05 -8.1685081e-05 0.00042455924 -334.87811 0 1477100 -334.87811 -334.87811 -5.6208785e-05 -6.3610821e-05 -5.646864e-05 -4.8546896e-05 -334.87811 0 1477200 -334.87811 -334.87811 -7.9940816e-08 -4.3478731e-07 1.041826e-06 -8.4686113e-07 -334.87811 0 1477260 -334.87811 -334.87811 6.4742799e-07 4.3242371e-07 8.0959092e-07 7.0026935e-07 -334.87811 0 Loop time of 22.357 on 1 procs for 774 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.877350737 -334.878110936 -334.878110936 Force two-norm initial, final = 0.64635 1.39469e-09 Force max component initial, final = 0.443556 9.66561e-10 Final line search alpha, max atom move = 1 9.66561e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.163 | 20.163 | 20.163 | 0.0 | 90.19 Neigh | 0.56114 | 0.56114 | 0.56114 | 0.0 | 2.51 Comm | 0.52188 | 0.52188 | 0.52188 | 0.0 | 2.33 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0017264 | 0.0017264 | 0.0017264 | 0.0 | 0.01 Other | | 1.109 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46003 ave 46003 max 46003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46003 Ave neighs/atom = 396.578 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 : 1477260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477260 -334.91881 -334.91881 -49.976953 396.1058 -295.67881 -250.35785 -334.91881 0 1477300 -334.91942 -334.91942 13.704053 37.458006 -3.0680543 6.7222064 -334.91942 0 1477400 -334.91945 -334.91945 1.2038565 6.161458 -7.3119226 4.7620342 -334.91945 0 1477500 -334.91945 -334.91945 1.2650465 1.5805822 -0.70927448 2.9238318 -334.91945 0 1477600 -334.91945 -334.91945 0.0027279263 -0.03338209 0.048345131 -0.0067792619 -334.91945 0 1477646 -334.91945 -334.91945 -0.0035838599 -0.045758765 -0.026618942 0.061626128 -334.91945 0 Loop time of 11.5623 on 1 procs for 386 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.918805495 -334.919454816 -334.919454816 Force two-norm initial, final = 0.667422 9.78715e-05 Force max component initial, final = 0.472786 7.35631e-05 Final line search alpha, max atom move = 1 7.35631e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.606 | 10.606 | 10.606 | 0.0 | 91.73 Neigh | 0.70263 | 0.70263 | 0.70263 | 0.0 | 6.08 Comm | 0.039004 | 0.039004 | 0.039004 | 0.0 | 0.34 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.01 Other | | 0.2136 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46027 ave 46027 max 46027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46027 Ave neighs/atom = 396.784 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 : 1477646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477646 -334.94747 -334.94747 -39.332241 385.39481 -323.2217 -180.16983 -334.94747 0 1477700 -334.94787 -334.94787 -7.5469689 -10.609487 -6.6244233 -5.4069968 -334.94787 0 1477800 -334.94787 -334.94787 0.16385804 0.17060597 0.17950072 0.14146743 -334.94787 0 1477900 -334.94787 -334.94787 0.094361156 0.12428046 0.21676371 -0.057960708 -334.94787 0 1478000 -334.94787 -334.94787 0.0003561285 0.00047066731 -0.00066090672 0.0012586249 -334.94787 0 1478100 -334.94787 -334.94787 0.0016471319 0.0021590082 0.0021114499 0.00067093749 -334.94787 0 1478200 -334.94787 -334.94787 8.606694e-08 2.9143912e-07 1.3341137e-07 -1.6664967e-07 -334.94787 0 1478300 -334.94787 -334.94787 -1.9084367e-09 -6.192725e-09 -4.7544149e-11 5.1495905e-10 -334.94787 0 1478342 -334.94787 -334.94787 -1.3449506e-08 -9.7564217e-09 -3.3888294e-08 3.2961963e-09 -334.94787 0 Loop time of 19.8473 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 = -334.947466907 -334.94787459 -334.94787459 Force two-norm initial, final = 0.640778 5.79288e-11 Force max component initial, final = 0.45997 4.04567e-11 Final line search alpha, max atom move = 1 4.04567e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.49 | 18.49 | 18.49 | 0.0 | 93.16 Neigh | 0.11725 | 0.11725 | 0.11725 | 0.0 | 0.59 Comm | 0.25059 | 0.25059 | 0.25059 | 0.0 | 1.26 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0016608 | 0.0016608 | 0.0016608 | 0.0 | 0.01 Other | | 0.987 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46219 ave 46219 max 46219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46219 Ave neighs/atom = 398.44 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 : 1478342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478342 -334.95622 -334.95622 -18.432671 342.85945 -335.4427 -62.714764 -334.95622 0 1478400 -334.9564 -334.9564 -1.4004517 -2.5933329 -2.751581 1.143559 -334.9564 0 1478500 -334.9564 -334.9564 -0.73226553 0.090320716 -1.4942156 -0.79290168 -334.9564 0 1478600 -334.9564 -334.9564 -0.021997618 -0.061654828 -0.10107093 0.096732905 -334.9564 0 1478700 -334.9564 -334.9564 -0.00011434303 -0.00034102145 0.0072560635 -0.0072580711 -334.9564 0 1478800 -334.9564 -334.9564 -0.00014225051 -0.00010703589 -9.0420494e-05 -0.00022929515 -334.9564 0 1478900 -334.9564 -334.9564 -6.3918052e-08 -3.909513e-07 -4.8742716e-07 6.866243e-07 -334.9564 0 1479000 -334.9564 -334.9564 -6.5273133e-09 -4.4851599e-09 -9.3235159e-09 -5.7732641e-09 -334.9564 0 1479083 -334.9564 -334.9564 6.3174167e-10 2.7232854e-09 -5.6978655e-09 4.8698052e-09 -334.9564 0 Loop time of 21.0788 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 = -334.95622034 -334.956400535 -334.956400535 Force two-norm initial, final = 0.577826 1.20451e-11 Force max component initial, final = 0.409182 6.80217e-12 Final line search alpha, max atom move = 1 6.80217e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.618 | 19.618 | 19.618 | 0.0 | 93.07 Neigh | 0.19466 | 0.19466 | 0.19466 | 0.0 | 0.92 Comm | 0.36731 | 0.36731 | 0.36731 | 0.0 | 1.74 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.022191 | 0.022191 | 0.022191 | 0.0 | 0.11 Other | | 0.8764 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46255 ave 46255 max 46255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46255 Ave neighs/atom = 398.75 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479083 -334.93929 -334.93929 26.329149 292.74595 -324.67441 110.9159 -334.93929 0 1479100 -334.93949 -334.93949 -1.6181596 2.8929682 -8.3972991 0.64985207 -334.93949 0 1479200 -334.93951 -334.93951 -0.68949187 -0.51853475 -1.4590535 -0.090887365 -334.93951 0 1479300 -334.93952 -334.93952 -1.8127141 -1.4462853 -1.7853377 -2.2065194 -334.93952 0 1479400 -334.93952 -334.93952 0.0090304178 0.01892594 0.01323356 -0.0050682466 -334.93952 0 1479500 -334.93952 -334.93952 -9.5796045e-05 -0.00070918143 -0.0023538255 0.0027756188 -334.93952 0 1479507 -334.93952 -334.93952 -0.0090595356 -0.012285743 -0.0073875993 -0.0075052648 -334.93952 0 Loop time of 12.0959 on 1 procs for 424 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 = -334.939290173 -334.939516074 -334.939516074 Force two-norm initial, final = 0.539853 1.93293e-05 Force max component initial, final = 0.38747 1.46582e-05 Final line search alpha, max atom move = 1 1.46582e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.954 | 10.954 | 10.954 | 0.0 | 90.56 Neigh | 0.11556 | 0.11556 | 0.11556 | 0.0 | 0.96 Comm | 0.23549 | 0.23549 | 0.23549 | 0.0 | 1.95 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.01 Other | | 0.7891 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46243 ave 46243 max 46243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46243 Ave neighs/atom = 398.647 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 : 1479507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479507 -334.89334 -334.89334 56.323049 195.30695 -301.30404 274.96624 -334.89334 0 1479600 -334.89404 -334.89404 8.8650384 11.956969 0.74406284 13.894083 -334.89404 0 1479700 -334.89404 -334.89404 -1.724117 -0.97918204 -1.334442 -2.8587269 -334.89404 0 1479800 -334.89405 -334.89405 0.21615193 -0.21656043 0.41026785 0.45474837 -334.89405 0 1479900 -334.89405 -334.89405 -0.063466312 -0.058809232 -0.082708648 -0.048881055 -334.89405 0 1480000 -334.89405 -334.89405 -0.00048157274 0.0028605749 -0.007687305 0.0033820119 -334.89405 0 1480100 -334.89405 -334.89405 -1.8771372e-05 -6.4227106e-05 7.1434282e-05 -6.3521291e-05 -334.89405 0 1480200 -334.89405 -334.89405 -3.9546336e-06 -1.2576438e-05 -1.0092642e-05 1.080518e-05 -334.89405 0 1480207 -334.89405 -334.89405 1.3459401e-05 1.8046305e-05 6.3179508e-06 1.6013949e-05 -334.89405 0 Loop time of 20.2763 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 = -334.893344932 -334.894050791 -334.894050791 Force two-norm initial, final = 0.549551 2.98125e-08 Force max component initial, final = 0.359593 2.15353e-08 Final line search alpha, max atom move = 1 2.15353e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.371 | 18.371 | 18.371 | 0.0 | 90.60 Neigh | 0.28995 | 0.28995 | 0.28995 | 0.0 | 1.43 Comm | 0.49566 | 0.49566 | 0.49566 | 0.0 | 2.44 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0019457 | 0.0019457 | 0.0019457 | 0.0 | 0.01 Other | | 1.117 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46237 ave 46237 max 46237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46237 Ave neighs/atom = 398.595 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 : 1480207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480207 -334.81807 -334.81807 99.622498 99.468893 -277.24389 476.64249 -334.81807 0 1480300 -334.81984 -334.81984 -6.3777246 -8.7625628 -10.097567 -0.27304388 -334.81984 0 1480400 -334.81984 -334.81984 2.6202657 2.1051606 2.0333186 3.7223179 -334.81984 0 1480500 -334.81984 -334.81984 0.007018189 -0.0018377349 0.02715769 -0.0042653881 -334.81984 0 1480600 -334.81984 -334.81984 0.0049104539 -9.0468887e-05 0.010657801 0.0041640299 -334.81984 0 1480700 -334.81984 -334.81984 3.8607303e-06 2.1224097e-06 8.3224913e-07 8.6275321e-06 -334.81984 0 1480800 -334.81984 -334.81984 8.2793421e-09 1.1344459e-08 7.7741628e-10 1.2716152e-08 -334.81984 0 1480836 -334.81984 -334.81984 -6.6900917e-08 -5.715202e-08 -1.1353518e-07 -3.0015547e-08 -334.81984 0 Loop time of 18.2847 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 = -334.818068636 -334.819842061 -334.819842061 Force two-norm initial, final = 0.689903 1.56745e-10 Force max component initial, final = 0.568895 1.35559e-10 Final line search alpha, max atom move = 1 1.35559e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.129 | 17.129 | 17.129 | 0.0 | 93.68 Neigh | 0.4196 | 0.4196 | 0.4196 | 0.0 | 2.29 Comm | 0.22845 | 0.22845 | 0.22845 | 0.0 | 1.25 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0017343 | 0.0017343 | 0.0017343 | 0.0 | 0.01 Other | | 0.5055 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46230 ave 46230 max 46230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46230 Ave neighs/atom = 398.534 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 : 1480836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480836 -334.71678 -334.71678 119.58224 -24.883206 -250.27535 633.90529 -334.71678 0 1480900 -334.71977 -334.71977 -40.492647 -9.1390543 -79.316772 -33.022114 -334.71977 0 1481000 -334.71987 -334.71987 0.84558205 -0.16637259 3.226794 -0.52367526 -334.71987 0 1481100 -334.71987 -334.71987 -1.8684157 -0.85971475 -1.5085105 -3.237022 -334.71987 0 1481200 -334.71987 -334.71987 0.11619145 -0.29435391 0.98961589 -0.34668764 -334.71987 0 1481300 -334.71987 -334.71987 0.018316817 0.070674279 0.018278776 -0.034002605 -334.71987 0 1481400 -334.71987 -334.71987 -0.030005623 -0.049030233 -0.032033296 -0.0089533414 -334.71987 0 1481500 -334.71987 -334.71987 0.0045472138 0.0020732199 0.004429386 0.0071390355 -334.71987 0 1481600 -334.71987 -334.71987 2.8502467e-07 5.6369661e-06 -4.7071675e-06 -7.4724637e-08 -334.71987 0 1481700 -334.71987 -334.71987 -2.4309382e-09 -1.4423831e-08 9.1181661e-09 -1.9871493e-09 -334.71987 0 1481707 -334.71987 -334.71987 8.5383517e-09 -2.2770699e-09 9.2550746e-09 1.863705e-08 -334.71987 0 Loop time of 25.3989 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 = -334.716780278 -334.71987291 -334.71987291 Force two-norm initial, final = 0.84571 2.75403e-11 Force max component initial, final = 0.756698 2.22422e-11 Final line search alpha, max atom move = 1 2.22422e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.589 | 23.589 | 23.589 | 0.0 | 92.87 Neigh | 0.71909 | 0.71909 | 0.71909 | 0.0 | 2.83 Comm | 0.38959 | 0.38959 | 0.38959 | 0.0 | 1.53 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.002408 | 0.002408 | 0.002408 | 0.0 | 0.01 Other | | 0.6982 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46190 ave 46190 max 46190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46190 Ave neighs/atom = 398.19 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 : 1481707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481707 -334.59542 -334.59542 151.95948 -120.38312 -209.76726 786.02884 -334.59542 0 1481800 -334.59989 -334.59989 -1.7725463 -0.50176079 -1.1730304 -3.6428477 -334.59989 0 1481900 -334.5999 -334.5999 -0.060105659 1.0276605 -0.26340061 -0.94457688 -334.5999 0 1482000 -334.59991 -334.59991 -0.054881323 -0.25251915 -0.012671584 0.10054677 -334.59991 0 1482100 -334.59991 -334.59991 0.034278081 0.052299143 0.0022443249 0.048290774 -334.59991 0 1482200 -334.59991 -334.59991 0.0020424653 -0.0040266317 0.0068023325 0.003351695 -334.59991 0 1482300 -334.59991 -334.59991 0.00028552357 0.00025660089 0.00035579161 0.00024417821 -334.59991 0 1482400 -334.59991 -334.59991 1.8152231e-07 4.8923571e-05 -6.9674077e-05 2.1295073e-05 -334.59991 0 1482432 -334.59991 -334.59991 -1.1172135e-06 -2.79555e-06 -2.5837005e-06 2.02761e-06 -334.59991 0 Loop time of 21.3684 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.595416286 -334.59990542 -334.59990542 Force two-norm initial, final = 1.02049 5.29471e-09 Force max component initial, final = 0.938446 3.33886e-09 Final line search alpha, max atom move = 1 3.33886e-09 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.318 | 19.318 | 19.318 | 0.0 | 90.41 Neigh | 0.84372 | 0.84372 | 0.84372 | 0.0 | 3.95 Comm | 0.42735 | 0.42735 | 0.42735 | 0.0 | 2.00 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.0019982 | 0.0019982 | 0.0019982 | 0.0 | 0.01 Other | | 0.7768 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46257 ave 46257 max 46257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46257 Ave neighs/atom = 398.767 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 : 1482432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482432 -334.46146 -334.46146 172.42301 -199.69586 -171.13081 888.09571 -334.46146 0 1482500 -334.46683 -334.46683 17.28376 11.014085 22.577627 18.259567 -334.46683 0 1482600 -334.46698 -334.46698 -4.0904042 -1.1658128 -4.1942928 -6.911107 -334.46698 0 1482700 -334.46698 -334.46698 -1.8379775 -6.0496342 0.58496199 -0.049260195 -334.46698 0 1482800 -334.46698 -334.46698 -0.073136832 -0.40521673 -0.49415378 0.67996002 -334.46698 0 1482900 -334.46698 -334.46698 -0.026971336 -0.0076644332 -0.04354234 -0.029707236 -334.46698 0 1483000 -334.46698 -334.46698 0.016590058 0.0024839769 0.029347726 0.017938471 -334.46698 0 1483013 -334.46698 -334.46698 -0.00040027497 0.00011157775 -0.00061562651 -0.00069677617 -334.46698 0 Loop time of 17.3005 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 = -334.461464332 -334.466982204 -334.466982204 Force two-norm initial, final = 1.14892 2.56881e-06 Force max component initial, final = 1.06054 8.3186e-07 Final line search alpha, max atom move = 1 8.3186e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.376 | 15.376 | 15.376 | 0.0 | 88.88 Neigh | 0.86959 | 0.86959 | 0.86959 | 0.0 | 5.03 Comm | 0.29794 | 0.29794 | 0.29794 | 0.0 | 1.72 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.0016897 | 0.0016897 | 0.0016897 | 0.0 | 0.01 Other | | 0.7545 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46308 ave 46308 max 46308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46308 Ave neighs/atom = 399.207 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 : 1483013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483013 -334.32269 -334.32269 182.81088 -259.96109 -133.42948 941.82321 -334.32269 0 1483100 -334.32861 -334.32861 15.609394 27.043209 1.2482165 18.536757 -334.32861 0 1483200 -334.32871 -334.32871 1.130969 1.0061389 1.9236672 0.46310085 -334.32871 0 1483300 -334.32871 -334.32871 -0.0315758 -0.16820396 0.029572336 0.043904226 -334.32871 0 1483400 -334.32871 -334.32871 0.003344853 0.0041062936 0.0056588565 0.00026940883 -334.32871 0 1483500 -334.32871 -334.32871 -0.00011909431 -0.00011675334 -0.00012891518 -0.0001116144 -334.32871 0 1483600 -334.32871 -334.32871 3.7343339e-08 -7.2257654e-07 -6.0220041e-07 1.436807e-06 -334.32871 0 1483625 -334.32871 -334.32871 -2.7998832e-07 -4.2458117e-07 -1.7732612e-07 -2.3805766e-07 -334.32871 0 Loop time of 17.984 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.322690215 -334.328712236 -334.328712236 Force two-norm initial, final = 1.22222 6.26239e-10 Force max component initial, final = 1.12499 5.07429e-10 Final line search alpha, max atom move = 1 5.07429e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.192 | 16.192 | 16.192 | 0.0 | 90.03 Neigh | 0.57244 | 0.57244 | 0.57244 | 0.0 | 3.18 Comm | 0.23283 | 0.23283 | 0.23283 | 0.0 | 1.29 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0016186 | 0.0016186 | 0.0016186 | 0.0 | 0.01 Other | | 0.9853 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46268 ave 46268 max 46268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46268 Ave neighs/atom = 398.862 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 : 1483625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483625 -334.18609 -334.18609 185.53951 -283.2567 -107.06836 946.9436 -334.18609 0 1483700 -334.19191 -334.19191 -56.00996 -72.878929 -37.765247 -57.385704 -334.19191 0 1483800 -334.19201 -334.19201 0.86463649 -0.87776281 1.96477 1.5069023 -334.19201 0 1483900 -334.19201 -334.19201 -0.049696774 -0.25390862 0.05507291 0.049745388 -334.19201 0 1484000 -334.19201 -334.19201 0.048415282 0.063175874 0.014344025 0.067725948 -334.19201 0 1484009 -334.19201 -334.19201 -0.0061570346 0.0051829161 0.012285451 -0.035939471 -334.19201 0 Loop time of 11.5724 on 1 procs for 384 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.186087595 -334.192007044 -334.192007044 Force two-norm initial, final = 1.23153 7.18702e-05 Force max component initial, final = 1.13144 4.29324e-05 Final line search alpha, max atom move = 1 4.29324e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.513 | 10.513 | 10.513 | 0.0 | 90.84 Neigh | 0.50202 | 0.50202 | 0.50202 | 0.0 | 4.34 Comm | 0.13304 | 0.13304 | 0.13304 | 0.0 | 1.15 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.01 Other | | 0.4231 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46206 ave 46206 max 46206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46206 Ave neighs/atom = 398.328 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484009 -334.05728 -334.05728 183.66511 -299.68684 -84.004503 934.68668 -334.05728 0 1484100 -334.06256 -334.06256 17.37293 26.908249 23.616365 1.5941756 -334.06256 0 1484200 -334.06267 -334.06267 -0.15097759 10.397447 -5.2582522 -5.5921281 -334.06267 0 1484300 -334.06268 -334.06268 -0.94161873 -2.5244796 -0.9749142 0.67453762 -334.06268 0 1484400 -334.06268 -334.06268 -0.27816646 0.087097103 -0.32552356 -0.59607292 -334.06268 0 1484500 -334.06268 -334.06268 -0.066057305 -0.092391493 -0.093923514 -0.01185691 -334.06268 0 1484600 -334.06268 -334.06268 -0.057808657 -0.0065648553 -0.12766241 -0.039198703 -334.06268 0 1484700 -334.06268 -334.06268 -0.0085775669 0.0034447093 -0.0023530924 -0.026824318 -334.06268 0 1484800 -334.06268 -334.06268 -6.0059098e-05 -5.0629362e-05 -7.7781609e-05 -5.1766324e-05 -334.06268 0 1484894 -334.06268 -334.06268 -6.1262481e-08 2.4674216e-07 -1.7838701e-07 -2.521426e-07 -334.06268 0 Loop time of 26.197 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 = -334.057283668 -334.062681939 -334.062681939 Force two-norm initial, final = 1.21749 4.74959e-10 Force max component initial, final = 1.11713 3.01303e-10 Final line search alpha, max atom move = 1 3.01303e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.007 | 23.007 | 23.007 | 0.0 | 87.82 Neigh | 1.3928 | 1.3928 | 1.3928 | 0.0 | 5.32 Comm | 0.51464 | 0.51464 | 0.51464 | 0.0 | 1.96 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.018696 | 0.018696 | 0.018696 | 0.0 | 0.07 Other | | 1.263 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46173 ave 46173 max 46173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46173 Ave neighs/atom = 398.043 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 : 1484894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484894 -333.94072 -333.94072 166.79437 -291.68321 -57.874505 849.94082 -333.94072 0 1484900 -333.94369 -333.94369 4.3640165 -37.170279 30.201611 20.060718 -333.94369 0 1485000 -333.94517 -333.94517 5.9852225 -2.2688554 11.871717 8.3528064 -333.94517 0 1485100 -333.94518 -333.94518 0.99090113 2.2975577 -0.92159998 1.5967457 -333.94518 0 1485200 -333.94518 -333.94518 0.36244755 -0.21396257 0.57398512 0.72732009 -333.94518 0 1485300 -333.94518 -333.94518 -0.0065357768 0.028123628 0.022016649 -0.069747607 -333.94518 0 1485400 -333.94518 -333.94518 -0.0043230237 0.0058106097 0.0068345297 -0.02561421 -333.94518 0 1485500 -333.94518 -333.94518 -8.9976478e-05 -0.00013680287 -3.8764148e-05 -9.4362418e-05 -333.94518 0 1485600 -333.94518 -333.94518 1.1505924e-06 1.4880395e-06 9.2271666e-07 1.041021e-06 -333.94518 0 1485680 -333.94518 -333.94518 3.4303395e-09 1.0484439e-08 -4.2829549e-09 4.0895342e-09 -333.94518 0 Loop time of 22.73 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 = -333.940724641 -333.945176299 -333.945176299 Force two-norm initial, final = 1.11281 3.00651e-11 Force max component initial, final = 1.01615 1.25411e-11 Final line search alpha, max atom move = 1 1.25411e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.446 | 20.446 | 20.446 | 0.0 | 89.95 Neigh | 0.64411 | 0.64411 | 0.64411 | 0.0 | 2.83 Comm | 0.52338 | 0.52338 | 0.52338 | 0.0 | 2.30 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.042762 | 0.042762 | 0.042762 | 0.0 | 0.19 Other | | 1.073 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46149 ave 46149 max 46149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46149 Ave neighs/atom = 397.836 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 : 1485680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485680 -333.83945 -333.83945 152.05635 -263.06289 -31.445777 750.67773 -333.83945 0 1485700 -333.84242 -333.84242 -7.7250181 -10.083687 17.357268 -30.448635 -333.84242 0 1485800 -333.84283 -333.84283 5.4294886 6.1314915 9.5367574 0.62021696 -333.84283 0 1485900 -333.84284 -333.84284 1.2014916 1.6689169 0.97732009 0.95823771 -333.84284 0 1486000 -333.84284 -333.84284 -0.33724724 0.27012896 -1.0027684 -0.27910228 -333.84284 0 1486100 -333.84284 -333.84284 0.087270281 0.13728811 0.12747083 -0.0029481011 -333.84284 0 1486200 -333.84284 -333.84284 -0.051951666 -0.024624625 -0.057205131 -0.074025241 -333.84284 0 1486300 -333.84284 -333.84284 0.019551412 0.023016898 0.0081589948 0.027478342 -333.84284 0 1486400 -333.84284 -333.84284 -0.0099465747 -0.012656569 -0.0088602096 -0.0083229451 -333.84284 0 1486500 -333.84284 -333.84284 -0.0055689085 -0.005632838 -0.0050319662 -0.0060419212 -333.84284 0 1486600 -333.84284 -333.84284 -0.0034439506 -0.0025746746 -0.0044883996 -0.0032687777 -333.84284 0 1486700 -333.84284 -333.84284 -0.0015702918 -0.0018949964 -0.0011501007 -0.0016657784 -333.84284 0 1486800 -333.84284 -333.84284 1.9091929e-06 -0.00028052818 -4.2705042e-06 0.00029052627 -333.84284 0 1486867 -333.84284 -333.84284 -1.5483643e-07 -3.0595086e-07 -2.4902991e-07 9.0471468e-08 -333.84284 0 Loop time of 34.0305 on 1 procs for 1187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.839452542 -333.842842677 -333.842842677 Force two-norm initial, final = 0.983378 5.1021e-10 Force max component initial, final = 0.897737 3.66051e-10 Final line search alpha, max atom move = 1 3.66051e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.101 | 31.101 | 31.101 | 0.0 | 91.39 Neigh | 0.59126 | 0.59126 | 0.59126 | 0.0 | 1.74 Comm | 0.5001 | 0.5001 | 0.5001 | 0.0 | 1.47 Output | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.00 Modify | 0.023327 | 0.023327 | 0.023327 | 0.0 | 0.07 Other | | 1.814 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46121 ave 46121 max 46121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46121 Ave neighs/atom = 397.595 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 : 1486867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486867 -333.75581 -333.75581 119.96601 -232.52623 -27.31832 619.74256 -333.75581 0 1486900 -333.75796 -333.75796 16.901442 33.256677 -1.8988227 19.346471 -333.75796 0 1487000 -333.75812 -333.75812 2.1788203 -0.10858053 4.623927 2.0211145 -333.75812 0 1487100 -333.75812 -333.75812 -0.78836397 -0.24094774 -1.2049971 -0.91914706 -333.75812 0 1487200 -333.75812 -333.75812 0.64997793 1.230317 0.72706839 -0.007451577 -333.75812 0 1487300 -333.75812 -333.75812 0.0049465111 0.0082471607 -0.0031109053 0.0097032778 -333.75812 0 1487400 -333.75812 -333.75812 0.0010174598 -0.0020574696 0.0093536567 -0.0042438076 -333.75812 0 1487500 -333.75812 -333.75812 5.1554211e-06 -8.7107588e-05 1.3142418e-05 8.9431433e-05 -333.75812 0 1487600 -333.75812 -333.75812 -8.828329e-09 -7.4750425e-08 3.232544e-08 1.5939999e-08 -333.75812 0 1487700 -333.75812 -333.75812 -7.9680295e-09 -6.8303807e-09 -6.6757556e-09 -1.0397952e-08 -333.75812 0 1487745 -333.75812 -333.75812 4.152244e-09 3.8654177e-09 -6.6036093e-09 1.5194924e-08 -333.75812 0 Loop time of 25.1028 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 = -333.755811762 -333.758122734 -333.758122734 Force two-norm initial, final = 0.818203 2.48916e-11 Force max component initial, final = 0.741344 1.81746e-11 Final line search alpha, max atom move = 1 1.81746e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.886 | 22.886 | 22.886 | 0.0 | 91.17 Neigh | 0.30187 | 0.30187 | 0.30187 | 0.0 | 1.20 Comm | 0.50834 | 0.50834 | 0.50834 | 0.0 | 2.03 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.00 Modify | 0.018422 | 0.018422 | 0.018422 | 0.0 | 0.07 Other | | 1.388 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46104 ave 46104 max 46104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46104 Ave neighs/atom = 397.448 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 : 1487745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487745 -333.69115 -333.69115 91.165499 -187.88852 -15.205773 476.59079 -333.69115 0 1487800 -333.69248 -333.69248 -2.2231953 0.52918152 -1.8322003 -5.366567 -333.69248 0 1487900 -333.69252 -333.69252 -5.0998198 -4.6841424 -1.638939 -8.9763781 -333.69252 0 1488000 -333.69252 -333.69252 0.49196748 0.15817928 1.3280412 -0.010318066 -333.69252 0 1488100 -333.69252 -333.69252 0.058486518 0.054549541 0.065335946 0.055574067 -333.69252 0 1488169 -333.69252 -333.69252 -9.687477e-06 0.0022427094 -0.0015819721 -0.00068979972 -333.69252 0 Loop time of 12.7275 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.691148528 -333.692523511 -333.692523511 Force two-norm initial, final = 0.632982 3.93427e-06 Force max component initial, final = 0.570224 2.68409e-06 Final line search alpha, max atom move = 1 2.68409e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.139 | 11.139 | 11.139 | 0.0 | 87.52 Neigh | 0.80341 | 0.80341 | 0.80341 | 0.0 | 6.31 Comm | 0.21916 | 0.21916 | 0.21916 | 0.0 | 1.72 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.021303 | 0.021303 | 0.021303 | 0.0 | 0.17 Other | | 0.5448 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 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 : 1488169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488169 -333.64669 -333.64669 63.785859 -134.11486 -3.7981233 329.27056 -333.64669 0 1488200 -333.64729 -333.64729 5.2143348 11.805761 0.45293345 3.3843098 -333.64729 0 1488300 -333.64734 -333.64734 -2.8913261 8.1711443 -8.4851987 -8.3599239 -333.64734 0 1488400 -333.64735 -333.64735 0.15487759 0.051380797 -1.2844885 1.6977405 -333.64735 0 1488500 -333.64735 -333.64735 0.75239338 -0.073354212 0.89622979 1.4343046 -333.64735 0 1488600 -333.64735 -333.64735 0.014540438 -0.21151582 0.42615246 -0.17101533 -333.64735 0 1488700 -333.64735 -333.64735 0.00053182389 0.0042131899 -0.00076460329 -0.0018531149 -333.64735 0 1488800 -333.64735 -333.64735 6.465494e-06 1.2917092e-05 7.556583e-05 -6.908644e-05 -333.64735 0 1488900 -333.64735 -333.64735 -4.7758702e-07 6.7470895e-06 1.0763832e-05 -1.8943683e-05 -333.64735 0 1488981 -333.64735 -333.64735 -8.7339633e-09 -1.1436828e-09 -8.3150179e-09 -1.6743189e-08 -333.64735 0 Loop time of 23.1381 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 = -333.646689034 -333.647349048 -333.647349048 Force two-norm initial, final = 0.439038 2.64612e-11 Force max component initial, final = 0.394025 2.0035e-11 Final line search alpha, max atom move = 1 2.0035e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.018 | 21.018 | 21.018 | 0.0 | 90.84 Neigh | 0.35766 | 0.35766 | 0.35766 | 0.0 | 1.55 Comm | 0.36829 | 0.36829 | 0.36829 | 0.0 | 1.59 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.058747 | 0.058747 | 0.058747 | 0.0 | 0.25 Other | | 1.335 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 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 : 1488981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488981 -333.62315 -333.62315 35.419308 -71.311791 1.4614572 176.10826 -333.62315 0 1489000 -333.62332 -333.62332 -4.2124053 -5.062375 -4.42314 -3.151701 -333.62332 0 1489100 -333.62334 -333.62334 3.0442905 5.7738065 -0.0012943588 3.3603593 -333.62334 0 1489200 -333.62334 -333.62334 1.4979743 0.58158041 2.3338316 1.5785109 -333.62334 0 1489300 -333.62334 -333.62334 1.0052885 -0.0082358311 1.0107211 2.0133802 -333.62334 0 1489400 -333.62334 -333.62334 0.077768802 0.085559917 0.079408521 0.068337969 -333.62334 0 1489500 -333.62334 -333.62334 -0.0049359411 -0.011827391 -0.0036425777 0.00066214497 -333.62334 0 1489600 -333.62334 -333.62334 -1.4833943e-05 -3.5817698e-05 4.5337823e-05 -5.4021953e-05 -333.62334 0 1489700 -333.62334 -333.62334 4.7347151e-07 4.2620467e-07 4.579071e-07 5.3630276e-07 -333.62334 0 1489770 -333.62334 -333.62334 -1.1559736e-08 -1.0522666e-08 -1.0708055e-08 -1.3448486e-08 -333.62334 0 Loop time of 22.2246 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 = -333.623145938 -333.623340588 -333.623340588 Force two-norm initial, final = 0.234813 2.92204e-11 Force max component initial, final = 0.210766 1.60948e-11 Final line search alpha, max atom move = 1 1.60948e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.645 | 20.645 | 20.645 | 0.0 | 92.89 Neigh | 0.094992 | 0.094992 | 0.094992 | 0.0 | 0.43 Comm | 0.41939 | 0.41939 | 0.41939 | 0.0 | 1.89 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.0019758 | 0.0019758 | 0.0019758 | 0.0 | 0.01 Other | | 1.063 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46096 ave 46096 max 46096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46096 Ave neighs/atom = 397.379 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 : 1489770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489770 -333.62083 -333.62083 -1.7729436 -13.441853 -1.5027694 9.6257912 -333.62083 0 1489800 -333.62084 -333.62084 -0.82417615 0.98463424 -0.1530204 -3.3041423 -333.62084 0 1489900 -333.62084 -333.62084 1.8300525 2.8642464 3.884524 -1.258613 -333.62084 0 1490000 -333.62084 -333.62084 -0.17555907 0.097803633 -0.39603934 -0.22844152 -333.62084 0 1490100 -333.62084 -333.62084 0.047539245 -0.0091938014 0.038224213 0.11358732 -333.62084 0 1490135 -333.62084 -333.62084 -0.0089589015 0.0014544687 -0.019331909 -0.0089992645 -333.62084 0 Loop time of 10.3913 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.620826011 -333.620840685 -333.620840685 Force two-norm initial, final = 0.0252377 3.64865e-05 Force max component initial, final = 0.0160882 2.31378e-05 Final line search alpha, max atom move = 1 2.31378e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6823 | 9.6823 | 9.6823 | 0.0 | 93.18 Neigh | 0.032112 | 0.032112 | 0.032112 | 0.0 | 0.31 Comm | 0.24246 | 0.24246 | 0.24246 | 0.0 | 2.33 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.01 Other | | 0.4332 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 397.552 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 : 1490135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490135 -333.63975 -333.63975 -19.820917 58.767354 12.013105 -130.24321 -333.63975 0 1490200 -333.63987 -333.63987 -6.1965452 -7.6444324 -4.4819174 -6.4632857 -333.63987 0 1490300 -333.63987 -333.63987 -1.1945461 0.9681212 -3.2279659 -1.3237935 -333.63987 0 1490400 -333.63987 -333.63987 0.43529762 0.44425258 1.1099194 -0.24827909 -333.63987 0 1490500 -333.63987 -333.63987 -0.0048811341 -0.0039871631 -0.040228103 0.029571864 -333.63987 0 1490600 -333.63987 -333.63987 -0.0038187006 -0.0064383398 -0.015882877 0.010865115 -333.63987 0 1490700 -333.63987 -333.63987 -3.5539415e-05 0.00042053285 -0.00065423414 0.00012708305 -333.63987 0 1490800 -333.63987 -333.63987 -3.6905204e-07 4.6625519e-06 -4.9365936e-06 -8.3311446e-07 -333.63987 0 1490812 -333.63987 -333.63987 -8.8198585e-08 -6.8416284e-07 -1.1912107e-06 1.6107778e-06 -333.63987 0 Loop time of 19.3623 on 1 procs for 677 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.639752014 -333.639872032 -333.639872032 Force two-norm initial, final = 0.177778 2.66448e-09 Force max component initial, final = 0.155885 1.92794e-09 Final line search alpha, max atom move = 1 1.92794e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.499 | 17.499 | 17.499 | 0.0 | 90.38 Neigh | 0.37246 | 0.37246 | 0.37246 | 0.0 | 1.92 Comm | 0.38966 | 0.38966 | 0.38966 | 0.0 | 2.01 Output | 0.020717 | 0.020717 | 0.020717 | 0.0 | 0.11 Modify | 0.0018542 | 0.0018542 | 0.0018542 | 0.0 | 0.01 Other | | 1.079 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 397.69 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 : 1490812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490812 -333.67972 -333.67972 -57.859142 103.66425 13.676199 -290.91788 -333.67972 0 1490900 -333.68023 -333.68023 2.4053247 0.73028369 4.3307222 2.1549683 -333.68023 0 1491000 -333.68024 -333.68024 -1.1962867 -1.1758531 -0.89438158 -1.5186253 -333.68024 0 1491100 -333.68024 -333.68024 -0.54171717 -0.78534505 -0.33014039 -0.50966607 -333.68024 0 1491200 -333.68024 -333.68024 0.0070151939 -0.015421977 0.020512737 0.015954821 -333.68024 0 1491300 -333.68024 -333.68024 0.00025687835 0.00096239043 -0.00045342588 0.0002616705 -333.68024 0 1491400 -333.68024 -333.68024 7.0085271e-05 7.1064772e-05 8.216418e-05 5.702686e-05 -333.68024 0 1491500 -333.68024 -333.68024 4.258318e-06 -1.4937213e-05 2.3003651e-05 4.7085166e-06 -333.68024 0 1491591 -333.68024 -333.68024 3.4029657e-09 -3.6112234e-09 3.036763e-08 -1.654751e-08 -333.68024 0 Loop time of 22.3177 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 = -333.67972102 -333.680241613 -333.680241613 Force two-norm initial, final = 0.381821 1.01484e-10 Force max component initial, final = 0.348178 3.63418e-11 Final line search alpha, max atom move = 1 3.63418e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.501 | 20.501 | 20.501 | 0.0 | 91.86 Neigh | 0.23669 | 0.23669 | 0.23669 | 0.0 | 1.06 Comm | 0.541 | 0.541 | 0.541 | 0.0 | 2.42 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0020807 | 0.0020807 | 0.0020807 | 0.0 | 0.01 Other | | 1.037 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46129 ave 46129 max 46129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46129 Ave neighs/atom = 397.664 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 : 1491591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491591 -333.74012 -333.74012 -80.751191 159.29078 21.993223 -423.53757 -333.74012 0 1491600 -333.74092 -333.74092 -78.271457 1.4306713 -164.70794 -71.537102 -333.74092 0 1491700 -333.74127 -333.74127 -1.009408 -3.4097043 0.58333175 -0.20185125 -333.74127 0 1491800 -333.74128 -333.74128 -0.18512922 -0.6835635 -0.34440555 0.47258138 -333.74128 0 1491900 -333.74128 -333.74128 0.28164571 0.45598344 0.43339474 -0.044441062 -333.74128 0 1492000 -333.74128 -333.74128 -0.039511089 -0.029393747 -0.05354974 -0.03558978 -333.74128 0 1492100 -333.74128 -333.74128 -0.0019043416 -0.0011392119 -0.0020933759 -0.002480437 -333.74128 0 1492200 -333.74128 -333.74128 -0.00071461221 -0.00094739236 -0.00079837063 -0.00039807364 -333.74128 0 1492300 -333.74128 -333.74128 -6.2127373e-08 -1.0299548e-06 1.5158979e-06 -6.7232527e-07 -333.74128 0 1492400 -333.74128 -333.74128 7.1617341e-09 1.320181e-08 6.4501354e-09 1.8332565e-09 -333.74128 0 1492407 -333.74128 -333.74128 -6.572473e-09 -1.1432704e-08 -2.1523937e-08 1.3239222e-08 -333.74128 0 Loop time of 23.4858 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 = -333.740117241 -333.74127546 -333.74127546 Force two-norm initial, final = 0.560057 4.17004e-11 Force max component initial, final = 0.506847 2.57547e-11 Final line search alpha, max atom move = 1 2.57547e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.11 | 21.11 | 21.11 | 0.0 | 89.88 Neigh | 0.75948 | 0.75948 | 0.75948 | 0.0 | 3.23 Comm | 0.39692 | 0.39692 | 0.39692 | 0.0 | 1.69 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.0021923 | 0.0021923 | 0.0021923 | 0.0 | 0.01 Other | | 1.217 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 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 : 1492407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492407 -333.81994 -333.81994 -105.19619 208.20573 30.333205 -554.1275 -333.81994 0 1492500 -333.82187 -333.82187 -25.870326 -25.012767 -32.058676 -20.539537 -333.82187 0 1492600 -333.82192 -333.82192 -6.2945006 -8.2342008 -5.0757649 -5.5735361 -333.82192 0 1492700 -333.82192 -333.82192 -0.96754412 -1.5276917 -1.4453612 0.070420435 -333.82192 0 1492800 -333.82192 -333.82192 -0.043256647 0.060969083 0.53383008 -0.7245691 -333.82192 0 1492900 -333.82192 -333.82192 0.038787673 0.027042648 -0.0094129151 0.098733286 -333.82192 0 1493000 -333.82192 -333.82192 0.0011614547 0.0007838476 0.00077891603 0.0019216005 -333.82192 0 1493100 -333.82192 -333.82192 0.0007658755 0.00077180687 0.00018822639 0.0013375932 -333.82192 0 1493137 -333.82192 -333.82192 -1.3833771e-05 2.8543397e-05 0.00019220867 -0.00026225338 -333.82192 0 Loop time of 21.5984 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.819935116 -333.821922643 -333.821922643 Force two-norm initial, final = 0.732567 3.9194e-07 Force max component initial, final = 0.663021 3.13818e-07 Final line search alpha, max atom move = 1 3.13818e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.284 | 19.284 | 19.284 | 0.0 | 89.28 Neigh | 0.97726 | 0.97726 | 0.97726 | 0.0 | 4.52 Comm | 0.30586 | 0.30586 | 0.30586 | 0.0 | 1.42 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0021126 | 0.0021126 | 0.0021126 | 0.0 | 0.01 Other | | 1.029 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46093 ave 46093 max 46093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46093 Ave neighs/atom = 397.353 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 : 1493137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493137 -333.91776 -333.91776 -130.85834 248.81906 31.373356 -672.76743 -333.91776 0 1493200 -333.92058 -333.92058 15.916853 46.311005 39.670066 -38.230513 -333.92058 0 1493300 -333.92072 -333.92072 2.5794556 6.6534122 6.5991976 -5.5142431 -333.92072 0 1493400 -333.92072 -333.92072 -0.69258403 0.14359457 0.079637025 -2.3009837 -333.92072 0 1493500 -333.92072 -333.92072 -0.72945283 -0.6134355 -1.0192213 -0.55570172 -333.92072 0 1493600 -333.92072 -333.92072 0.02927695 -0.062552108 0.093771934 0.056611024 -333.92072 0 1493700 -333.92072 -333.92072 0.00073567276 -0.0021772189 0.0018626548 0.0025215824 -333.92072 0 1493800 -333.92072 -333.92072 0.00051393559 -0.0011873288 -0.00016463185 0.0028937674 -333.92072 0 1493831 -333.92072 -333.92072 -0.00027968707 0.0021146198 -0.0023190627 -0.00063461828 -333.92072 0 Loop time of 20.5344 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 = -333.917758505 -333.920722371 -333.920722371 Force two-norm initial, final = 0.8873 4.06245e-06 Force max component initial, final = 0.804818 2.77378e-06 Final line search alpha, max atom move = 1 2.77378e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.174 | 18.174 | 18.174 | 0.0 | 88.51 Neigh | 0.95117 | 0.95117 | 0.95117 | 0.0 | 4.63 Comm | 0.54901 | 0.54901 | 0.54901 | 0.0 | 2.67 Output | 0.020727 | 0.020727 | 0.020727 | 0.0 | 0.10 Modify | 0.017916 | 0.017916 | 0.017916 | 0.0 | 0.09 Other | | 0.8211 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 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 : 1493831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493831 -334.03127 -334.03127 -139.003 287.00773 54.076449 -758.09316 -334.03127 0 1493900 -334.03505 -334.03505 6.5424749 2.2059597 0.55836493 16.8631 -334.03505 0 1494000 -334.03522 -334.03522 -1.300667 -4.8056388 -5.8571015 6.7607392 -334.03522 0 1494100 -334.03523 -334.03523 0.095561368 0.86797631 0.85596965 -1.4372619 -334.03523 0 1494200 -334.03523 -334.03523 0.019740857 -0.010650461 0.048244183 0.021628849 -334.03523 0 1494300 -334.03523 -334.03523 0.0011858153 -0.0049207655 -0.0049349344 0.013413146 -334.03523 0 1494400 -334.03523 -334.03523 0.051993169 0.091212322 0.0027304607 0.062036724 -334.03523 0 1494500 -334.03523 -334.03523 -0.0037163246 -0.00023617018 0.0025712255 -0.013484029 -334.03523 0 1494600 -334.03523 -334.03523 8.8455498e-05 0.00045063447 -0.0001854892 2.2122298e-07 -334.03523 0 1494700 -334.03523 -334.03523 1.6350144e-07 1.3359778e-07 1.888894e-07 1.6801713e-07 -334.03523 0 1494800 -334.03523 -334.03523 -1.1224697e-08 -1.4827756e-08 -7.3463768e-09 -1.1499959e-08 -334.03523 0 1494900 -334.03523 -334.03523 -3.8133612e-09 9.4767499e-10 -1.4442794e-08 2.0550352e-09 -334.03523 0 1495000 -334.03523 -334.03523 -3.1648294e-09 -2.5289308e-09 -4.0733689e-09 -2.8921886e-09 -334.03523 0 1495087 -334.03523 -334.03523 -1.6678301e-10 2.502175e-09 -1.4865877e-09 -1.5159364e-09 -334.03523 0 Loop time of 36.464 on 1 procs for 1256 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.031273135 -334.035225822 -334.035225822 Force two-norm initial, final = 1.00451 4.25287e-12 Force max component initial, final = 0.906676 2.99113e-12 Final line search alpha, max atom move = 1 2.99113e-12 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.025 | 33.025 | 33.025 | 0.0 | 90.57 Neigh | 1.0338 | 1.0338 | 1.0338 | 0.0 | 2.84 Comm | 0.70253 | 0.70253 | 0.70253 | 0.0 | 1.93 Output | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.00 Modify | 0.0030665 | 0.0030665 | 0.0030665 | 0.0 | 0.01 Other | | 1.699 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 Neighbor list builds = 130 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 : 1495087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495087 -334.15761 -334.15761 -158.75412 295.25431 70.824771 -842.34144 -334.15761 0 1495100 -334.16124 -334.16124 -64.140134 35.077395 -168.24976 -59.248034 -334.16124 0 1495200 -334.1624 -334.1624 2.031816 3.0961728 -6.000978 9.0002533 -334.1624 0 1495300 -334.16246 -334.16246 -0.17664851 -2.2687825 1.5835926 0.15524438 -334.16246 0 1495400 -334.16246 -334.16246 -1.1286929 -0.053807956 -3.5734347 0.24116401 -334.16246 0 1495500 -334.16246 -334.16246 0.13505582 0.27163843 0.089105292 0.044423747 -334.16246 0 1495600 -334.16246 -334.16246 0.027009878 0.0084978572 0.024879158 0.047652618 -334.16246 0 1495700 -334.16246 -334.16246 0.013728228 0.025769109 0.0036053875 0.011810187 -334.16246 0 1495800 -334.16246 -334.16246 -0.0027089238 -0.0088443709 -0.010080625 0.010798224 -334.16246 0 1495840 -334.16246 -334.16246 -0.00099020029 -0.0001939651 -0.0015311393 -0.0012454965 -334.16246 0 Loop time of 22.162 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.157608813 -334.162459398 -334.162459398 Force two-norm initial, final = 1.10671 3.5661e-06 Force max component initial, final = 1.00717 1.83033e-06 Final line search alpha, max atom move = 1 1.83033e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.804 | 19.804 | 19.804 | 0.0 | 89.36 Neigh | 0.98516 | 0.98516 | 0.98516 | 0.0 | 4.45 Comm | 0.39114 | 0.39114 | 0.39114 | 0.0 | 1.76 Output | 0.016632 | 0.016632 | 0.016632 | 0.0 | 0.08 Modify | 0.0020266 | 0.0020266 | 0.0020266 | 0.0 | 0.01 Other | | 0.9628 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46136 ave 46136 max 46136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46136 Ave neighs/atom = 397.724 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 : 1495840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495840 -334.29259 -334.29259 -177.95902 273.38462 91.304426 -898.56611 -334.29259 0 1495900 -334.29787 -334.29787 10.235882 -50.585036 46.175593 35.117088 -334.29787 0 1496000 -334.29816 -334.29816 0.19818427 4.7775758 1.2425631 -5.4255861 -334.29816 0 1496100 -334.29817 -334.29817 -1.5606986 -2.1361788 -1.1879046 -1.3580124 -334.29817 0 1496200 -334.29817 -334.29817 0.031980503 -0.36985634 0.5111038 -0.045305957 -334.29817 0 1496300 -334.29817 -334.29817 -0.00073876345 0.0049987948 -0.0050933763 -0.0021217089 -334.29817 0 1496382 -334.29817 -334.29817 0.010133707 0.011600885 0.011912882 0.0068873528 -334.29817 0 Loop time of 16.1825 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 = -334.292585851 -334.298168324 -334.298168324 Force two-norm initial, final = 1.16651 2.17177e-05 Force max component initial, final = 1.07408 1.42359e-05 Final line search alpha, max atom move = 1 1.42359e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.339 | 14.339 | 14.339 | 0.0 | 88.61 Neigh | 0.90247 | 0.90247 | 0.90247 | 0.0 | 5.58 Comm | 0.23334 | 0.23334 | 0.23334 | 0.0 | 1.44 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.01 Other | | 0.7067 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46188 ave 46188 max 46188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46188 Ave neighs/atom = 398.172 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 : 1496382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496382 -334.43127 -334.43127 -168.7632 259.55127 119.17012 -885.01098 -334.43127 0 1496400 -334.43583 -334.43583 3.2523694 61.473139 -59.217232 7.5012005 -334.43583 0 1496500 -334.43695 -334.43695 1.1642031 5.6128744 3.2524396 -5.3727049 -334.43695 0 1496600 -334.43697 -334.43697 -1.5127808 -1.6087792 -1.2424854 -1.6870777 -334.43697 0 1496700 -334.43697 -334.43697 -1.0869256 -0.82976351 0.061332647 -2.4923459 -334.43697 0 1496800 -334.43697 -334.43697 0.042514751 0.051300497 0.027042449 0.049201307 -334.43697 0 1496900 -334.43697 -334.43697 0.00055393289 -0.023922356 0.012994143 0.012590011 -334.43697 0 1496964 -334.43697 -334.43697 0.0011146351 0.00071281924 0.0025613201 6.976582e-05 -334.43697 0 Loop time of 17.3281 on 1 procs for 582 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.43127048 -334.43697162 -334.43697162 Force two-norm initial, final = 1.15135 3.38963e-06 Force max component initial, final = 1.05755 3.05984e-06 Final line search alpha, max atom move = 1 3.05984e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.203 | 15.203 | 15.203 | 0.0 | 87.74 Neigh | 0.89387 | 0.89387 | 0.89387 | 0.0 | 5.16 Comm | 0.35089 | 0.35089 | 0.35089 | 0.0 | 2.02 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.01 Other | | 0.8788 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46229 ave 46229 max 46229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46229 Ave neighs/atom = 398.526 Neighbor list builds = 103 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 : 1496964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496964 -334.56673 -334.56673 -168.42946 194.04854 148.12222 -847.45912 -334.56673 0 1497000 -334.57167 -334.57167 -53.436403 -82.321449 -20.081288 -57.906473 -334.57167 0 1497100 -334.5721 -334.5721 -1.0506791 -4.1697792 -3.8611628 4.8789047 -334.5721 0 1497200 -334.57211 -334.57211 -1.0495151 -1.8952461 0.70800985 -1.9613089 -334.57211 0 1497300 -334.57211 -334.57211 -0.027304819 -0.13733847 0.14937819 -0.093954172 -334.57211 0 1497400 -334.57211 -334.57211 0.0062356643 0.00218949 0.012066045 0.0044514583 -334.57211 0 1497500 -334.57211 -334.57211 4.0487753e-06 4.9496912e-05 -4.6668237e-05 9.317651e-06 -334.57211 0 1497559 -334.57211 -334.57211 8.2166703e-06 1.3631435e-05 1.8557067e-05 -7.5384912e-06 -334.57211 0 Loop time of 17.6011 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 = -334.566726869 -334.572105976 -334.572105976 Force two-norm initial, final = 1.0932 2.90178e-08 Force max component initial, final = 1.01239 2.21619e-08 Final line search alpha, max atom move = 1 2.21619e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.802 | 15.802 | 15.802 | 0.0 | 89.78 Neigh | 0.58113 | 0.58113 | 0.58113 | 0.0 | 3.30 Comm | 0.42805 | 0.42805 | 0.42805 | 0.0 | 2.43 Output | 0.020681 | 0.020681 | 0.020681 | 0.0 | 0.12 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.01 Other | | 0.7684 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46033 ave 46033 max 46033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46033 Ave neighs/atom = 396.836 Neighbor list builds = 88 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 : 1497559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497559 -334.69149 -334.69149 -148.72838 132.49741 187.75657 -766.43911 -334.69149 0 1497600 -334.69576 -334.69576 -5.7601173 -104.01472 19.956754 66.777616 -334.69576 0 1497700 -334.69602 -334.69602 1.0887168 -1.0153117 4.1480365 0.13342558 -334.69602 0 1497800 -334.69602 -334.69602 0.062601893 0.66952653 -1.8252547 1.3435339 -334.69602 0 1497900 -334.69602 -334.69602 -0.10998085 0.17710136 -0.37675355 -0.13029035 -334.69602 0 1498000 -334.69602 -334.69602 0.024534743 0.014906991 0.02336517 0.035332069 -334.69602 0 1498100 -334.69602 -334.69602 2.191742e-05 0.00023943553 -0.00013510641 -3.8576868e-05 -334.69602 0 1498153 -334.69602 -334.69602 -1.2952511e-06 -5.7413817e-07 -2.8424382e-07 -3.0273714e-06 -334.69602 0 Loop time of 17.2095 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 = -334.691489767 -334.696021422 -334.696021422 Force two-norm initial, final = 0.992146 4.74748e-09 Force max component initial, final = 0.915352 3.61648e-09 Final line search alpha, max atom move = 1 3.61648e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.497 | 15.497 | 15.497 | 0.0 | 90.05 Neigh | 0.69315 | 0.69315 | 0.69315 | 0.0 | 4.03 Comm | 0.32444 | 0.32444 | 0.32444 | 0.0 | 1.89 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.01 Other | | 0.6938 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46046 ave 46046 max 46046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46046 Ave neighs/atom = 396.948 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 : 1498153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498153 -334.79818 -334.79818 -129.48447 41.533853 218.13044 -648.1177 -334.79818 0 1498200 -334.80127 -334.80127 -28.014251 -20.420411 -22.620492 -41.00185 -334.80127 0 1498300 -334.80148 -334.80148 -1.7238498 9.9619185 -3.9195363 -11.213932 -334.80148 0 1498400 -334.80149 -334.80149 1.4229209 1.0995529 0.8935865 2.2756233 -334.80149 0 1498500 -334.80149 -334.80149 0.68597477 1.231023 0.49792383 0.32897744 -334.80149 0 1498600 -334.80149 -334.80149 -0.071556805 0.17296596 -0.17083438 -0.21680199 -334.80149 0 1498700 -334.80149 -334.80149 -0.02462533 -0.18164267 0.11375263 -0.005985944 -334.80149 0 1498800 -334.80149 -334.80149 -0.005969806 0.032700244 -0.031540658 -0.019069004 -334.80149 0 1498900 -334.80149 -334.80149 0.0146476 0.013952296 0.015288879 0.014701626 -334.80149 0 1499000 -334.80149 -334.80149 6.6467754e-06 -1.2592037e-05 1.9428342e-05 1.3104021e-05 -334.80149 0 1499100 -334.80149 -334.80149 -4.5710762e-09 -5.4867559e-09 -3.9873443e-09 -4.2391283e-09 -334.80149 0 1499139 -334.80149 -334.80149 4.0065811e-09 8.7917599e-09 3.6313096e-09 -4.0332615e-10 -334.80149 0 Loop time of 28.5476 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 = -334.798175357 -334.801493498 -334.801493498 Force two-norm initial, final = 0.849033 1.22442e-11 Force max component initial, final = 0.773864 1.04946e-11 Final line search alpha, max atom move = 1 1.04946e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.781 | 25.781 | 25.781 | 0.0 | 90.31 Neigh | 0.94784 | 0.94784 | 0.94784 | 0.0 | 3.32 Comm | 0.39946 | 0.39946 | 0.39946 | 0.0 | 1.40 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.02257 | 0.02257 | 0.02257 | 0.0 | 0.08 Other | | 1.396 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46066 ave 46066 max 46066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46066 Ave neighs/atom = 397.121 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499139 -334.88036 -334.88036 -103.19208 -60.096959 245.25425 -494.73352 -334.88036 0 1499200 -334.88229 -334.88229 -34.814514 -19.345316 -67.424386 -17.673839 -334.88229 0 1499300 -334.88235 -334.88235 0.18621054 0.19954673 -0.49985215 0.85893705 -334.88235 0 1499400 -334.88235 -334.88235 0.19135139 0.15289426 0.50583643 -0.084676508 -334.88235 0 1499500 -334.88235 -334.88235 -0.013666203 -0.014174786 -0.013771491 -0.013052332 -334.88235 0 1499600 -334.88235 -334.88235 4.2602409e-06 4.653405e-06 4.0257565e-06 4.1015613e-06 -334.88235 0 1499700 -334.88235 -334.88235 5.0720991e-08 8.8106165e-08 2.0233255e-08 4.3823553e-08 -334.88235 0 1499738 -334.88235 -334.88235 7.3251193e-09 1.3581752e-09 3.5821643e-09 1.7035018e-08 -334.88235 0 Loop time of 17.3397 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 = -334.880357492 -334.882350934 -334.882350934 Force two-norm initial, final = 0.685872 2.31561e-11 Force max component initial, final = 0.590607 2.03398e-11 Final line search alpha, max atom move = 1 2.03398e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.86 | 15.86 | 15.86 | 0.0 | 91.46 Neigh | 0.54616 | 0.54616 | 0.54616 | 0.0 | 3.15 Comm | 0.33102 | 0.33102 | 0.33102 | 0.0 | 1.91 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.021712 | 0.021712 | 0.021712 | 0.0 | 0.13 Other | | 0.581 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 1499738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499738 -334.93397 -334.93397 -71.015884 -172.69288 280.57972 -320.9345 -334.93397 0 1499800 -334.93485 -334.93485 -10.616384 -8.9187582 -3.1186853 -19.811709 -334.93485 0 1499900 -334.93487 -334.93487 -2.3574452 -3.8019014 -4.7829811 1.512547 -334.93487 0 1500000 -334.93487 -334.93487 -0.76415154 -2.4015757 0.95121672 -0.84209568 -334.93487 0 1500100 -334.93488 -334.93488 -1.0909459 -1.7756346 -1.5320285 0.034825362 -334.93488 0 1500200 -334.93488 -334.93488 -0.18745447 0.073285614 -0.15086576 -0.48478327 -334.93488 0 1500300 -334.93488 -334.93488 0.026291226 0.032806197 -0.057437176 0.10350466 -334.93488 0 1500400 -334.93488 -334.93488 0.0071338233 0.14837409 0.016987788 -0.14396041 -334.93488 0 1500500 -334.93488 -334.93488 0.0037403829 0.014421215 0.0051909413 -0.0083910075 -334.93488 0 1500510 -334.93488 -334.93488 -0.00017550642 0.0035435474 -0.0025433628 -0.0015267038 -334.93488 0 Loop time of 22.3725 on 1 procs for 772 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.933972088 -334.934875343 -334.934875343 Force two-norm initial, final = 0.560921 1.25228e-05 Force max component initial, final = 0.383072 4.22985e-06 Final line search alpha, max atom move = 1 4.22985e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.557 | 20.557 | 20.557 | 0.0 | 91.89 Neigh | 0.47192 | 0.47192 | 0.47192 | 0.0 | 2.11 Comm | 0.34747 | 0.34747 | 0.34747 | 0.0 | 1.55 Output | 0.016566 | 0.016566 | 0.016566 | 0.0 | 0.07 Modify | 0.018139 | 0.018139 | 0.018139 | 0.0 | 0.08 Other | | 0.9613 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 1500510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500510 -334.95809 -334.95809 -24.004665 -251.13586 315.55374 -136.43187 -334.95809 0 1500600 -334.95835 -334.95835 -2.1817116 -1.724125 0.8053057 -5.6263156 -334.95835 0 1500700 -334.95835 -334.95835 0.079060283 0.90388335 -0.15700238 -0.50970012 -334.95835 0 1500800 -334.95836 -334.95836 -0.031885741 -0.016014044 -0.059055745 -0.020587434 -334.95836 0 1500900 -334.95836 -334.95836 0.011477723 0.0030420396 0.018385913 0.013005216 -334.95836 0 1501000 -334.95836 -334.95836 4.4215173e-08 6.2936131e-08 1.1564721e-07 -4.5937826e-08 -334.95836 0 1501026 -334.95836 -334.95836 1.2474793e-07 3.1124802e-09 1.269069e-07 2.4422442e-07 -334.95836 0 Loop time of 14.7725 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 = -334.958086379 -334.958355066 -334.958355066 Force two-norm initial, final = 0.51087 1.13332e-09 Force max component initial, final = 0.376613 2.91498e-10 Final line search alpha, max atom move = 1 2.91498e-10 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.555 | 13.555 | 13.555 | 0.0 | 91.76 Neigh | 0.30776 | 0.30776 | 0.30776 | 0.0 | 2.08 Comm | 0.27621 | 0.27621 | 0.27621 | 0.0 | 1.87 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.037807 | 0.037807 | 0.037807 | 0.0 | 0.26 Other | | 0.5952 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46084 ave 46084 max 46084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46084 Ave neighs/atom = 397.276 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 : 1501026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501026 -334.95514 -334.95514 3.4190183 -336.41655 325.58367 21.089931 -334.95514 0 1501100 -334.95528 -334.95528 -1.4566988 -1.6958023 -0.99471712 -1.679577 -334.95528 0 1501200 -334.95528 -334.95528 -0.56282785 -1.4633612 -0.45838681 0.23326443 -334.95528 0 1501300 -334.95528 -334.95528 -0.5292429 -0.38053222 -0.62683434 -0.58036213 -334.95528 0 1501400 -334.95528 -334.95528 -0.031323594 -0.095752624 -0.021046221 0.022828063 -334.95528 0 1501500 -334.95528 -334.95528 0.00062075688 0.0024454236 0.00032968848 -0.00091284139 -334.95528 0 1501572 -334.95528 -334.95528 -0.00032945443 -0.0014636533 0.0063850781 -0.0059097881 -334.95528 0 Loop time of 15.3961 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 = -334.955136647 -334.955284484 -334.955284484 Force two-norm initial, final = 0.559554 1.07236e-05 Force max component initial, final = 0.401499 7.61786e-06 Final line search alpha, max atom move = 1 7.61786e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.31 | 14.31 | 14.31 | 0.0 | 92.94 Neigh | 0.093336 | 0.093336 | 0.093336 | 0.0 | 0.61 Comm | 0.24435 | 0.24435 | 0.24435 | 0.0 | 1.59 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.02161 | 0.02161 | 0.02161 | 0.0 | 0.14 Other | | 0.727 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46074 ave 46074 max 46074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46074 Ave neighs/atom = 397.19 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 : 1501572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501572 -334.9305 -334.9305 26.718909 -392.20246 322.22957 150.12961 -334.9305 0 1501600 -334.93082 -334.93082 -25.354538 -35.126119 -39.927314 -1.0101822 -334.93082 0 1501700 -334.93084 -334.93084 -0.96477611 0.40840625 -2.1277565 -1.1749781 -334.93084 0 1501800 -334.93084 -334.93084 0.09865635 0.24946383 0.19687546 -0.15037025 -334.93084 0 1501900 -334.93084 -334.93084 0.16028919 0.0068883723 0.52712655 -0.053147345 -334.93084 0 1502000 -334.93084 -334.93084 -0.00031149253 -0.0006168235 -0.00049643585 0.00017878175 -334.93084 0 1502100 -334.93084 -334.93084 -4.7579781e-07 8.8334343e-07 -1.7459052e-06 -5.648317e-07 -334.93084 0 1502200 -334.93084 -334.93084 -9.1524026e-10 -9.7866552e-09 -1.3133834e-08 2.0174768e-08 -334.93084 0 1502300 -334.93084 -334.93084 2.7125812e-09 -4.6423194e-09 5.1662408e-09 7.613822e-09 -334.93084 0 1502331 -334.93084 -334.93084 2.1955524e-08 -1.2058807e-08 6.0815868e-08 1.710951e-08 -334.93084 0 Loop time of 21.759 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 = -334.930495215 -334.930838442 -334.930838442 Force two-norm initial, final = 0.634207 7.72676e-11 Force max component initial, final = 0.468079 7.25606e-11 Final line search alpha, max atom move = 1 7.25606e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.757 | 19.757 | 19.757 | 0.0 | 90.80 Neigh | 0.27339 | 0.27339 | 0.27339 | 0.0 | 1.26 Comm | 0.4653 | 0.4653 | 0.4653 | 0.0 | 2.14 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0018497 | 0.0018497 | 0.0018497 | 0.0 | 0.01 Other | | 1.261 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45850 ave 45850 max 45850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45850 Ave neighs/atom = 395.259 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 : 1502331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502331 -334.96229 -334.96229 -38.839021 5.8330221 70.268104 -192.61819 -334.96229 0 1502400 -334.96258 -334.96258 0.21564554 5.0523221 -0.33404541 -4.0713401 -334.96258 0 1502500 -334.96259 -334.96259 -1.4415673 -1.2711116 -1.4231609 -1.6304294 -334.96259 0 1502600 -334.96259 -334.96259 -0.42382621 -0.56956527 -0.62679549 -0.075117876 -334.96259 0 1502700 -334.96259 -334.96259 0.021029622 0.030981908 -0.035309224 0.067416183 -334.96259 0 1502800 -334.96259 -334.96259 0.007412892 0.0090593958 0.0065585377 0.0066207425 -334.96259 0 1502900 -334.96259 -334.96259 0.00076358053 0.00063456028 0.00079912171 0.0008570596 -334.96259 0 1502976 -334.96259 -334.96259 3.8890814e-05 2.1247569e-05 3.4704608e-05 6.0720265e-05 -334.96259 0 Loop time of 18.7517 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 = -334.962286662 -334.962592779 -334.962592779 Force two-norm initial, final = 0.254358 1.33815e-07 Force max component initial, final = 0.229891 7.24756e-08 Final line search alpha, max atom move = 1 7.24756e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.047 | 17.047 | 17.047 | 0.0 | 90.91 Neigh | 0.55501 | 0.55501 | 0.55501 | 0.0 | 2.96 Comm | 0.2466 | 0.2466 | 0.2466 | 0.0 | 1.32 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.021899 | 0.021899 | 0.021899 | 0.0 | 0.12 Other | | 0.8812 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45850 ave 45850 max 45850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45850 Ave neighs/atom = 395.259 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 : 1502976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502976 -334.92733 -334.92733 43.731754 -410.37385 327.09733 214.47179 -334.92733 0 1503000 -334.92782 -334.92782 6.6489582 10.381612 -6.1646897 15.729952 -334.92782 0 1503100 -334.92786 -334.92786 -0.77029432 -1.2929767 0.013671685 -1.031578 -334.92786 0 1503200 -334.92786 -334.92786 0.066706636 0.065238411 -0.096171785 0.23105328 -334.92786 0 1503300 -334.92786 -334.92786 -0.086825391 -0.038556156 -0.121037 -0.10088301 -334.92786 0 1503400 -334.92786 -334.92786 0.00021569302 -0.0002136172 0.00072298276 0.0001377135 -334.92786 0 1503500 -334.92786 -334.92786 3.9460189e-07 3.250273e-06 -5.2031236e-06 3.1366563e-06 -334.92786 0 1503518 -334.92786 -334.92786 1.4392432e-05 -1.7289957e-05 4.4520613e-05 1.5946641e-05 -334.92786 0 Loop time of 15.7674 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 = -334.927334075 -334.927857856 -334.927857856 Force two-norm initial, final = 0.680981 6.02626e-08 Force max component initial, final = 0.489758 5.3119e-08 Final line search alpha, max atom move = 1 5.3119e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.265 | 14.265 | 14.265 | 0.0 | 90.47 Neigh | 0.3979 | 0.3979 | 0.3979 | 0.0 | 2.52 Comm | 0.22482 | 0.22482 | 0.22482 | 0.0 | 1.43 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0013068 | 0.0013068 | 0.0013068 | 0.0 | 0.01 Other | | 0.8779 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45824 ave 45824 max 45824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45824 Ave neighs/atom = 395.034 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 : 1503518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503518 -334.88378 -334.88378 56.927364 -391.20127 293.30969 268.67367 -334.88378 0 1503600 -334.88446 -334.88446 1.2274734 5.7263593 -3.1640012 1.1200622 -334.88446 0 1503700 -334.88447 -334.88447 -0.97859674 0.50676107 -1.0794345 -2.3631168 -334.88447 0 1503800 -334.88447 -334.88447 -0.53881804 0.54587433 -1.4199018 -0.74242665 -334.88447 0 1503900 -334.88447 -334.88447 0.027348826 0.035191994 0.070300756 -0.023446272 -334.88447 0 1504000 -334.88447 -334.88447 0.0035979337 0.0046451718 0.00094773305 0.0052008963 -334.88447 0 1504080 -334.88447 -334.88447 -0.0090997914 -0.0035096561 -0.011680651 -0.012109067 -334.88447 0 Loop time of 16.2197 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.883782366 -334.884472918 -334.884472918 Force two-norm initial, final = 0.672728 2.09743e-05 Force max component initial, final = 0.466903 1.44509e-05 Final line search alpha, max atom move = 1 1.44509e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.74 | 14.74 | 14.74 | 0.0 | 90.88 Neigh | 0.47863 | 0.47863 | 0.47863 | 0.0 | 2.95 Comm | 0.29224 | 0.29224 | 0.29224 | 0.0 | 1.80 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0013304 | 0.0013304 | 0.0013304 | 0.0 | 0.01 Other | | 0.7072 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45617 ave 45617 max 45617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45617 Ave neighs/atom = 393.25 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504080 -334.83863 -334.83863 55.849894 -347.72288 252.38164 262.89093 -334.83863 0 1504100 -334.83923 -334.83923 1.1387752 10.544864 0.12181369 -7.2503517 -334.83923 0 1504200 -334.83931 -334.83931 0.18432779 2.1750931 -4.6267906 3.0046809 -334.83931 0 1504300 -334.83931 -334.83931 -0.52948375 -0.40278173 0.48581725 -1.6714868 -334.83931 0 1504400 -334.83931 -334.83931 -0.14153318 -0.6304243 0.24819544 -0.042370681 -334.83931 0 1504500 -334.83931 -334.83931 0.065023668 0.030899988 -0.066794302 0.23096532 -334.83931 0 1504600 -334.83931 -334.83931 -0.14485029 -0.12014407 -0.1601259 -0.15428089 -334.83931 0 1504700 -334.83931 -334.83931 0.016539727 0.02708699 0.034243583 -0.011711391 -334.83931 0 1504794 -334.83931 -334.83931 0.011143933 0.024419085 -0.0042111084 0.013223822 -334.83931 0 Loop time of 20.3701 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 = -334.838625065 -334.839306505 -334.839306505 Force two-norm initial, final = 0.609425 3.40124e-05 Force max component initial, final = 0.415043 2.91582e-05 Final line search alpha, max atom move = 1 2.91582e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.688 | 18.688 | 18.688 | 0.0 | 91.74 Neigh | 0.36968 | 0.36968 | 0.36968 | 0.0 | 1.81 Comm | 0.3508 | 0.3508 | 0.3508 | 0.0 | 1.72 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.021975 | 0.021975 | 0.021975 | 0.0 | 0.11 Other | | 0.9391 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 1504794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504794 -334.79734 -334.79734 47.929095 -313.41612 201.54071 255.6627 -334.79734 0 1504800 -334.79773 -334.79773 14.743582 57.89278 -1.7172255 -11.944808 -334.79773 0 1504900 -334.7979 -334.7979 0.24428709 -1.9685671 0.33302775 2.3684006 -334.7979 0 1505000 -334.7979 -334.7979 -0.30533047 -0.1398973 -0.44725542 -0.32883868 -334.7979 0 1505100 -334.7979 -334.7979 -0.15913671 0.2676253 -0.33196375 -0.41307169 -334.7979 0 1505200 -334.7979 -334.7979 -0.020090435 -0.004995446 -0.099089094 0.043813235 -334.7979 0 1505300 -334.7979 -334.7979 7.2911039e-05 -0.0034931845 -0.0024575221 0.0061694397 -334.7979 0 1505400 -334.7979 -334.7979 1.8885286e-06 -4.0873434e-05 -1.6207454e-05 6.2746473e-05 -334.7979 0 1505500 -334.7979 -334.7979 -5.853743e-06 -6.0425737e-06 -4.6185546e-06 -6.9001006e-06 -334.7979 0 1505596 -334.7979 -334.7979 1.2417503e-08 8.8351181e-09 1.2280208e-08 1.6137183e-08 -334.7979 0 Loop time of 22.9256 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 = -334.797335804 -334.797902543 -334.797902543 Force two-norm initial, final = 0.54705 3.63535e-11 Force max component initial, final = 0.374125 1.92611e-11 Final line search alpha, max atom move = 1 1.92611e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.857 | 20.857 | 20.857 | 0.0 | 90.98 Neigh | 0.3611 | 0.3611 | 0.3611 | 0.0 | 1.58 Comm | 0.37952 | 0.37952 | 0.37952 | 0.0 | 1.66 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.022262 | 0.022262 | 0.022262 | 0.0 | 0.10 Other | | 1.305 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45611 ave 45611 max 45611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45611 Ave neighs/atom = 393.198 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 : 1505596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505596 -334.76424 -334.76424 34.455881 -250.48844 150.6005 203.25559 -334.76424 0 1505600 -334.76447 -334.76447 -10.845947 -89.825118 -66.543324 123.8306 -334.76447 0 1505700 -334.76459 -334.76459 -0.380167 -0.52837313 -0.23359789 -0.37853 -334.76459 0 1505800 -334.76459 -334.76459 -0.40952213 -0.47070885 -0.82478953 0.066932006 -334.76459 0 1505900 -334.76459 -334.76459 -0.16224871 -0.051057089 -0.46477206 0.029083033 -334.76459 0 1506000 -334.76459 -334.76459 -0.13279342 -0.048123246 -0.2162712 -0.1339858 -334.76459 0 1506100 -334.76459 -334.76459 -0.030064326 0.029530931 -0.066862759 -0.052861149 -334.76459 0 1506200 -334.76459 -334.76459 -0.0013541416 0.0012147917 -0.0016254537 -0.0036517628 -334.76459 0 1506300 -334.76459 -334.76459 -0.001392127 -0.0081462144 0.010203962 -0.006234129 -334.76459 0 1506400 -334.76459 -334.76459 -1.2081491e-07 -1.6210202e-07 -1.4459001e-07 -5.5752696e-08 -334.76459 0 1506497 -334.76459 -334.76459 3.3432867e-09 -4.9977022e-09 1.9310578e-08 -4.2830161e-09 -334.76459 0 Loop time of 25.7202 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 = -334.764237385 -334.764594791 -334.764594791 Force two-norm initial, final = 0.431159 2.53597e-11 Force max component initial, final = 0.299028 2.30506e-11 Final line search alpha, max atom move = 1 2.30506e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.837 | 23.837 | 23.837 | 0.0 | 92.68 Neigh | 0.3487 | 0.3487 | 0.3487 | 0.0 | 1.36 Comm | 0.36659 | 0.36659 | 0.36659 | 0.0 | 1.43 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.00 Modify | 0.0021279 | 0.0021279 | 0.0021279 | 0.0 | 0.01 Other | | 1.165 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45649 ave 45649 max 45649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45649 Ave neighs/atom = 393.526 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 : 1506497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506497 -334.74248 -334.74248 9.7051671 -171.50948 94.654963 105.97002 -334.74248 0 1506500 -334.74252 -334.74252 -51.25781 -60.153791 -102.47342 8.8537846 -334.74252 0 1506600 -334.74262 -334.74262 -0.16534271 -1.9813731 -0.82027415 2.3056191 -334.74262 0 1506700 -334.74262 -334.74262 -0.016483973 -0.28482934 0.34545004 -0.11007262 -334.74262 0 1506800 -334.74262 -334.74262 0.13247034 0.30893523 -0.20359417 0.29206998 -334.74262 0 1506900 -334.74262 -334.74262 0.00943552 0.0061800384 0.0082698379 0.013856684 -334.74262 0 1506915 -334.74262 -334.74262 -0.0046343182 -0.0039840801 -0.0054626668 -0.0044562076 -334.74262 0 Loop time of 11.9778 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 = -334.74248373 -334.742621501 -334.742621501 Force two-norm initial, final = 0.27004 9.69196e-06 Force max component initial, final = 0.204754 6.52105e-06 Final line search alpha, max atom move = 1 6.52105e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.097 | 11.097 | 11.097 | 0.0 | 92.65 Neigh | 0.23056 | 0.23056 | 0.23056 | 0.0 | 1.92 Comm | 0.093536 | 0.093536 | 0.093536 | 0.0 | 0.78 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.021342 | 0.021342 | 0.021342 | 0.0 | 0.18 Other | | 0.5347 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7475 ave 7475 max 7475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45653 ave 45653 max 45653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45653 Ave neighs/atom = 393.56 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 : 1506915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506915 -334.73392 -334.73392 4.7744795 -66.628152 34.19342 46.75817 -334.73392 0 1507000 -334.73394 -334.73394 -2.0101011 -2.4679667 -1.2641359 -2.2982007 -334.73394 0 1507100 -334.73394 -334.73394 -0.088739291 -0.013364638 -0.12912587 -0.12372737 -334.73394 0 1507200 -334.73394 -334.73394 -0.16122323 -0.019631823 -0.26734495 -0.19669292 -334.73394 0 1507300 -334.73394 -334.73394 -0.0005889298 -0.0028733242 -0.0013487908 0.0024553257 -334.73394 0 1507400 -334.73394 -334.73394 -1.1906541e-05 1.0754023e-05 -3.2445816e-05 -1.4027828e-05 -334.73394 0 1507500 -334.73394 -334.73394 -1.5100207e-07 -7.2068877e-07 2.7330017e-07 -5.6176114e-09 -334.73394 0 1507600 -334.73394 -334.73394 2.5419533e-09 5.084451e-09 2.5231591e-09 1.8249895e-11 -334.73394 0 1507682 -334.73394 -334.73394 -4.8815231e-10 -2.0171638e-09 -1.3927079e-09 1.9454147e-09 -334.73394 0 Loop time of 21.6789 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.733915574 -334.733942936 -334.733942936 Force two-norm initial, final = 0.107332 4.20942e-12 Force max component initial, final = 0.0795444 2.40835e-12 Final line search alpha, max atom move = 1 2.40835e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.43 | 20.43 | 20.43 | 0.0 | 94.24 Neigh | 0.0089548 | 0.0089548 | 0.0089548 | 0.0 | 0.04 Comm | 0.35632 | 0.35632 | 0.35632 | 0.0 | 1.64 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0019133 | 0.0019133 | 0.0019133 | 0.0 | 0.01 Other | | 0.8818 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45689 ave 45689 max 45689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45689 Ave neighs/atom = 393.871 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 : 1507682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507682 -334.7392 -334.7392 -12.85885 27.347982 -21.788852 -44.135679 -334.7392 0 1507700 -334.73921 -334.73921 -2.6888173 -8.2288631 1.2874822 -1.125071 -334.73921 0 1507800 -334.73922 -334.73922 -1.2805909 -0.84615262 -1.7061867 -1.2894334 -334.73922 0 1507900 -334.73922 -334.73922 0.21945504 -0.2497465 0.47559193 0.4325197 -334.73922 0 1508000 -334.73922 -334.73922 -0.083385091 0.45490409 -0.29100172 -0.41405765 -334.73922 0 1508100 -334.73922 -334.73922 -0.034720187 -0.043978937 -0.03778509 -0.022396533 -334.73922 0 1508200 -334.73922 -334.73922 2.738014e-05 7.0666025e-05 5.9926914e-05 -4.8452519e-05 -334.73922 0 1508287 -334.73922 -334.73922 9.5164696e-07 1.2965394e-06 1.0543778e-06 5.0402368e-07 -334.73922 0 Loop time of 17.2083 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.7392018 -334.739216067 -334.739216067 Force two-norm initial, final = 0.0688147 2.18361e-09 Force max component initial, final = 0.052692 1.54783e-09 Final line search alpha, max atom move = 1 1.54783e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.277 | 16.277 | 16.277 | 0.0 | 94.59 Neigh | 0.13624 | 0.13624 | 0.13624 | 0.0 | 0.79 Comm | 0.20976 | 0.20976 | 0.20976 | 0.0 | 1.22 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0014865 | 0.0014865 | 0.0014865 | 0.0 | 0.01 Other | | 0.5834 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45685 ave 45685 max 45685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45685 Ave neighs/atom = 393.836 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508287 -334.75788 -334.75788 -22.935411 123.97418 -86.757516 -106.0229 -334.75788 0 1508300 -334.75798 -334.75798 30.488192 12.472105 47.467848 31.524622 -334.75798 0 1508400 -334.75799 -334.75799 1.048593 2.1871291 1.3128232 -0.35417328 -334.75799 0 1508500 -334.75799 -334.75799 -0.07379745 -0.20578032 0.011155069 -0.026767102 -334.75799 0 1508600 -334.75799 -334.75799 0.01482604 0.041290694 -0.28818958 0.29137701 -334.75799 0 1508700 -334.75799 -334.75799 0.0032359973 0.0029337306 0.0041276992 0.002646562 -334.75799 0 1508800 -334.75799 -334.75799 2.5296522e-07 5.9662156e-06 -4.7821574e-06 -4.251626e-07 -334.75799 0 1508900 -334.75799 -334.75799 1.6809548e-08 5.1423172e-08 2.1500606e-08 -2.2495134e-08 -334.75799 0 1509000 -334.75799 -334.75799 7.2301282e-09 1.4122655e-08 1.5567493e-09 6.0109805e-09 -334.75799 0 1509100 -334.75799 -334.75799 -2.4482114e-09 -6.3498055e-10 -1.1243284e-08 4.53363e-09 -334.75799 0 1509116 -334.75799 -334.75799 7.736203e-09 8.2158296e-09 6.9974136e-09 7.9953659e-09 -334.75799 0 Loop time of 23.6341 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 = -334.757880363 -334.75799355 -334.75799355 Force two-norm initial, final = 0.224502 1.61645e-11 Force max component initial, final = 0.148006 9.80706e-12 Final line search alpha, max atom move = 1 9.80706e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.963 | 21.963 | 21.963 | 0.0 | 92.93 Neigh | 0.19256 | 0.19256 | 0.19256 | 0.0 | 0.81 Comm | 0.37176 | 0.37176 | 0.37176 | 0.0 | 1.57 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.00 Modify | 0.022299 | 0.022299 | 0.022299 | 0.0 | 0.09 Other | | 1.084 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45697 ave 45697 max 45697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45697 Ave neighs/atom = 393.94 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 : 1509116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509116 -334.78826 -334.78826 -30.571069 221.32305 -134.98285 -178.05341 -334.78826 0 1509200 -334.78856 -334.78856 -1.7220363 -1.2911028 -3.7710548 -0.10395128 -334.78856 0 1509300 -334.78856 -334.78856 -0.28574814 -0.34599631 -0.43547244 -0.075775657 -334.78856 0 1509400 -334.78856 -334.78856 -0.40875267 -0.44647107 -0.28518806 -0.49459886 -334.78856 0 1509500 -334.78856 -334.78856 0.0050573909 0.0026125001 -0.0049909979 0.01755067 -334.78856 0 1509600 -334.78856 -334.78856 0.00038494907 0.00056619147 0.00030081328 0.00028784247 -334.78856 0 1509637 -334.78856 -334.78856 -0.00010851363 0.00063507311 -0.0010374778 7.6863811e-05 -334.78856 0 Loop time of 15.079 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 = -334.788264213 -334.788559791 -334.788559791 Force two-norm initial, final = 0.381286 1.56908e-06 Force max component initial, final = 0.264216 1.23864e-06 Final line search alpha, max atom move = 1 1.23864e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.603 | 13.603 | 13.603 | 0.0 | 90.21 Neigh | 0.47222 | 0.47222 | 0.47222 | 0.0 | 3.13 Comm | 0.22183 | 0.22183 | 0.22183 | 0.0 | 1.47 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.00 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.01 Other | | 0.7801 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45717 ave 45717 max 45717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45717 Ave neighs/atom = 394.112 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 : 1509637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509637 -334.82754 -334.82754 -37.897161 300.49627 -192.20919 -221.97856 -334.82754 0 1509700 -334.82803 -334.82803 4.1220384 0.80338067 7.7712288 3.7915058 -334.82803 0 1509800 -334.82804 -334.82804 -0.066491049 0.18001241 -1.2627803 0.88329478 -334.82804 0 1509900 -334.82804 -334.82804 0.030516014 0.45087069 -0.36070205 0.0013794084 -334.82804 0 1510000 -334.82804 -334.82804 0.13357432 0.11824235 0.1696186 0.112862 -334.82804 0 1510100 -334.82804 -334.82804 -0.094863907 0.016388802 -0.16604341 -0.13493712 -334.82804 0 1510200 -334.82804 -334.82804 0.0003726224 0.001488324 0.0019454718 -0.0023159286 -334.82804 0 1510300 -334.82804 -334.82804 -0.0031847197 -0.0015399346 -0.0052634738 -0.0027507507 -334.82804 0 1510400 -334.82804 -334.82804 -6.1935102e-08 4.2962986e-07 1.4067573e-07 -7.561109e-07 -334.82804 0 1510497 -334.82804 -334.82804 -1.3640576e-08 -1.0928658e-08 -1.7526423e-08 -1.2466647e-08 -334.82804 0 Loop time of 24.6723 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 = -334.827536188 -334.82803995 -334.82803995 Force two-norm initial, final = 0.508762 3.29619e-11 Force max component initial, final = 0.358718 2.09245e-11 Final line search alpha, max atom move = 1 2.09245e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.066 | 23.066 | 23.066 | 0.0 | 93.49 Neigh | 0.26583 | 0.26583 | 0.26583 | 0.0 | 1.08 Comm | 0.34702 | 0.34702 | 0.34702 | 0.0 | 1.41 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0019634 | 0.0019634 | 0.0019634 | 0.0 | 0.01 Other | | 0.9913 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45739 ave 45739 max 45739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45739 Ave neighs/atom = 394.302 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 : 1510497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510497 -334.87175 -334.87175 -45.494494 347.30049 -239.09107 -244.69291 -334.87175 0 1510500 -334.87192 -334.87192 30.252232 11.754017 155.2065 -76.203818 -334.87192 0 1510600 -334.87239 -334.87239 -3.8984106 -2.4166609 -1.2813213 -7.9972496 -334.87239 0 1510700 -334.87239 -334.87239 -0.70724578 0.047180692 -1.6838013 -0.48511669 -334.87239 0 1510800 -334.87239 -334.87239 -0.39006679 -0.97108906 -0.041124408 -0.15798689 -334.87239 0 1510900 -334.87239 -334.87239 -0.023551771 -0.11857808 0.074947065 -0.027024294 -334.87239 0 1511000 -334.87239 -334.87239 -0.00042791603 0.0025836352 -0.0013147555 -0.0025526278 -334.87239 0 1511100 -334.87239 -334.87239 -4.660914e-06 -1.97881e-05 2.8227732e-06 2.9825847e-06 -334.87239 0 1511200 -334.87239 -334.87239 -3.9143629e-08 -2.9875843e-07 3.6880412e-07 -1.8747658e-07 -334.87239 0 1511299 -334.87239 -334.87239 -5.3024684e-09 -1.4186215e-08 1.5560061e-09 -3.2771965e-09 -334.87239 0 Loop time of 23.244 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 = -334.871754144 -334.872392025 -334.872392025 Force two-norm initial, final = 0.589674 2.12576e-11 Force max component initial, final = 0.414564 1.69272e-11 Final line search alpha, max atom move = 1 1.69272e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.179 | 21.179 | 21.179 | 0.0 | 91.12 Neigh | 0.56527 | 0.56527 | 0.56527 | 0.0 | 2.43 Comm | 0.49978 | 0.49978 | 0.49978 | 0.0 | 2.15 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.00 Modify | 0.022131 | 0.022131 | 0.022131 | 0.0 | 0.10 Other | | 0.9776 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511299 -334.91548 -334.91548 -53.108053 378.21382 -280.78216 -256.75583 -334.91548 0 1511300 -334.91564 -334.91564 57.292665 66.986742 -0.72291237 105.61417 -334.91564 0 1511400 -334.91615 -334.91615 -3.2111878 -4.2712376 -0.6037002 -4.7586255 -334.91615 0 1511500 -334.91615 -334.91615 0.84640315 1.3446463 0.43225337 0.76230977 -334.91615 0 1511600 -334.91615 -334.91615 -0.47712798 -0.46242701 -0.74160196 -0.22735497 -334.91615 0 1511700 -334.91615 -334.91615 0.2937858 0.33065002 0.36509401 0.18561337 -334.91615 0 1511800 -334.91615 -334.91615 -0.00092853602 0.0018278544 -0.0094445687 0.0048311062 -334.91615 0 1511858 -334.91615 -334.91615 -0.0090800825 -0.021044524 -0.0058248364 -0.00037088681 -334.91615 0 Loop time of 16.2559 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 = -334.915479503 -334.916153764 -334.916153764 Force two-norm initial, final = 0.647287 2.63363e-05 Force max component initial, final = 0.451435 2.51077e-05 Final line search alpha, max atom move = 1 2.51077e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.214 | 15.214 | 15.214 | 0.0 | 93.59 Neigh | 0.21393 | 0.21393 | 0.21393 | 0.0 | 1.32 Comm | 0.22644 | 0.22644 | 0.22644 | 0.0 | 1.39 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.01 Other | | 0.6 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45987 ave 45987 max 45987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45987 Ave neighs/atom = 396.44 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511858 -334.95237 -334.95237 -49.605826 400.69269 -320.24029 -229.26988 -334.95237 0 1511900 -334.9529 -334.9529 -3.3867083 2.1707994 -15.062867 2.7319424 -334.9529 0 1512000 -334.95293 -334.95293 2.4801912 6.0721437 5.8942252 -4.5257954 -334.95293 0 1512100 -334.95293 -334.95293 -0.28192659 -0.51986191 -0.78379346 0.45787559 -334.95293 0 1512200 -334.95293 -334.95293 -0.46762488 -0.78559282 -0.31413107 -0.30315073 -334.95293 0 1512300 -334.95293 -334.95293 0.016308137 -0.22381857 0.014364355 0.25837863 -334.95293 0 1512400 -334.95293 -334.95293 3.7935714e-05 -1.3078714e-05 0.0001553611 -2.8475249e-05 -334.95293 0 1512500 -334.95293 -334.95293 -3.9416627e-07 2.6157272e-07 -1.9980192e-07 -1.2442696e-06 -334.95293 0 1512600 -334.95293 -334.95293 -6.0738942e-09 -2.7949688e-08 5.8683258e-09 3.8596799e-09 -334.95293 0 1512673 -334.95293 -334.95293 -8.0765856e-10 -1.3182055e-09 -3.3322538e-10 -7.7154476e-10 -334.95293 0 Loop time of 23.6026 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 = -334.952366401 -334.9529307 -334.9529307 Force two-norm initial, final = 0.675334 2.42589e-12 Force max component initial, final = 0.478231 1.57256e-12 Final line search alpha, max atom move = 1 1.57256e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.135 | 21.135 | 21.135 | 0.0 | 89.55 Neigh | 0.61216 | 0.61216 | 0.61216 | 0.0 | 2.59 Comm | 0.50082 | 0.50082 | 0.50082 | 0.0 | 2.12 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.018218 | 0.018218 | 0.018218 | 0.0 | 0.08 Other | | 1.336 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46047 ave 46047 max 46047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46047 Ave neighs/atom = 396.957 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 : 1512673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512673 -334.97533 -334.97533 -35.858886 384.74519 -345.04947 -147.27237 -334.97533 0 1512700 -334.97565 -334.97565 -0.5226802 11.990439 -28.067064 14.508584 -334.97565 0 1512800 -334.97566 -334.97566 2.4078435 1.2184659 2.1090473 3.8960173 -334.97566 0 1512900 -334.97566 -334.97566 -0.063663619 0.24688914 -0.043236113 -0.39464388 -334.97566 0 1513000 -334.97566 -334.97566 -0.38539037 -0.45813586 -0.27445741 -0.42357783 -334.97566 0 1513100 -334.97566 -334.97566 0.16035191 0.23726486 0.15547841 0.088312467 -334.97566 0 1513200 -334.97566 -334.97566 0.00010717502 0.00059155345 0.00015534533 -0.00042537373 -334.97566 0 1513300 -334.97566 -334.97566 -4.2737573e-05 -5.1229832e-05 -7.1262015e-05 -5.7208733e-06 -334.97566 0 1513400 -334.97566 -334.97566 -1.8479605e-08 -3.8158933e-09 -1.8470018e-08 -3.3152902e-08 -334.97566 0 1513500 -334.97566 -334.97566 -3.9768663e-09 -1.8750868e-08 -2.3260266e-08 3.0080536e-08 -334.97566 0 1513545 -334.97566 -334.97566 -1.3281666e-08 2.3158728e-08 -9.7203133e-09 -5.3283414e-08 -334.97566 0 Loop time of 24.7689 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 = -334.975328509 -334.975662657 -334.975662657 Force two-norm initial, final = 0.643363 7.10171e-11 Force max component initial, final = 0.459166 6.35931e-11 Final line search alpha, max atom move = 1 6.35931e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.107 | 23.107 | 23.107 | 0.0 | 93.29 Neigh | 0.22181 | 0.22181 | 0.22181 | 0.0 | 0.90 Comm | 0.37136 | 0.37136 | 0.37136 | 0.0 | 1.50 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.0020413 | 0.0020413 | 0.0020413 | 0.0 | 0.01 Other | | 1.066 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46047 ave 46047 max 46047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46047 Ave neighs/atom = 396.957 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 : 1513545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513545 -334.97749 -334.97749 1.3426833 359.44538 -345.88141 -9.5359222 -334.97749 0 1513600 -334.97765 -334.97765 -2.0327227 -3.2029752 -3.9359656 1.0407725 -334.97765 0 1513700 -334.97765 -334.97765 -0.8372064 0.68170464 -1.2041811 -1.9891427 -334.97765 0 1513800 -334.97766 -334.97766 -0.3093696 0.16364945 -0.80008739 -0.29167085 -334.97766 0 1513900 -334.97766 -334.97766 0.089563673 0.077894363 0.087647937 0.10314872 -334.97766 0 1514000 -334.97766 -334.97766 6.4405672e-05 0.0012704221 0.00064198068 -0.0017191857 -334.97766 0 1514100 -334.97766 -334.97766 1.4235673e-06 -9.0204293e-05 -4.1754722e-05 0.00013622972 -334.97766 0 1514200 -334.97766 -334.97766 -1.3812433e-07 -1.0226355e-06 -9.8515645e-07 1.5934189e-06 -334.97766 0 1514300 -334.97766 -334.97766 5.0064595e-08 4.8240714e-07 -1.3546996e-06 1.0224862e-06 -334.97766 0 1514400 -334.97766 -334.97766 2.5360057e-09 2.1319327e-09 1.4017162e-09 4.0743682e-09 -334.97766 0 1514440 -334.97766 -334.97766 -1.9068018e-09 -4.9523374e-09 8.7200189e-10 -1.6400698e-09 -334.97766 0 Loop time of 25.2386 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 = -334.977491755 -334.977655519 -334.977655519 Force two-norm initial, final = 0.595596 7.09891e-12 Force max component initial, final = 0.428952 5.90786e-12 Final line search alpha, max atom move = 1 5.90786e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.848 | 23.848 | 23.848 | 0.0 | 94.49 Neigh | 0.04986 | 0.04986 | 0.04986 | 0.0 | 0.20 Comm | 0.34152 | 0.34152 | 0.34152 | 0.0 | 1.35 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.022348 | 0.022348 | 0.022348 | 0.0 | 0.09 Other | | 0.9766 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46255 ave 46255 max 46255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46255 Ave neighs/atom = 398.75 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 : 1514440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514440 -334.95323 -334.95323 31.636412 287.1336 -345.64722 153.42286 -334.95323 0 1514500 -334.95354 -334.95354 -0.96852562 -1.5278501 -0.9567818 -0.42094493 -334.95354 0 1514600 -334.95355 -334.95355 0.84665635 0.19278877 1.2309448 1.1162354 -334.95355 0 1514700 -334.95355 -334.95355 0.39034274 0.2303327 -0.50445392 1.4451494 -334.95355 0 1514800 -334.95355 -334.95355 -0.058979925 0.13131397 -0.16248866 -0.14576508 -334.95355 0 1514900 -334.95355 -334.95355 -0.017264042 -0.1198732 0.071108434 -0.0030273564 -334.95355 0 1515000 -334.95355 -334.95355 -0.0015689908 -0.0041724338 0.0020084795 -0.002543018 -334.95355 0 1515041 -334.95355 -334.95355 0.0010594413 0.01037798 -0.0034392189 -0.0037604368 -334.95355 0 Loop time of 17.2157 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 = -334.953225949 -334.95354761 -334.95354761 Force two-norm initial, final = 0.569453 2.02228e-05 Force max component initial, final = 0.412486 1.23818e-05 Final line search alpha, max atom move = 1 1.23818e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.889 | 15.889 | 15.889 | 0.0 | 92.29 Neigh | 0.38314 | 0.38314 | 0.38314 | 0.0 | 2.23 Comm | 0.25958 | 0.25958 | 0.25958 | 0.0 | 1.51 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 0.01 Other | | 0.6827 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46247 ave 46247 max 46247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46247 Ave neighs/atom = 398.681 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515041 -334.89961 -334.89961 62.366918 191.46374 -325.84008 321.4771 -334.89961 0 1515100 -334.90052 -334.90052 -0.15563641 -0.8139504 -1.6301456 1.9771868 -334.90052 0 1515200 -334.90055 -334.90055 1.4264192 3.0654128 1.493713 -0.27986819 -334.90055 0 1515300 -334.90055 -334.90055 -0.25641384 -0.94970195 0.15349101 0.026969425 -334.90055 0 1515400 -334.90055 -334.90055 1.3458347 2.0328425 0.21564673 1.7890149 -334.90055 0 1515465 -334.90055 -334.90055 -0.0035487242 -0.0042046586 0.060887655 -0.067329169 -334.90055 0 Loop time of 12.3909 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.899611707 -334.900546829 -334.900546829 Force two-norm initial, final = 0.604155 0.000109453 Force max component initial, final = 0.388867 8.03425e-05 Final line search alpha, max atom move = 1 8.03425e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.196 | 11.196 | 11.196 | 0.0 | 90.36 Neigh | 0.45625 | 0.45625 | 0.45625 | 0.0 | 3.68 Comm | 0.25859 | 0.25859 | 0.25859 | 0.0 | 2.09 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.01 Other | | 0.4785 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46233 ave 46233 max 46233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46233 Ave neighs/atom = 398.56 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 : 1515465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515465 -334.81697 -334.81697 108.93445 98.617579 -294.68119 522.86696 -334.81697 0 1515500 -334.81888 -334.81888 -0.55211082 -3.1876466 -3.3474612 4.8787754 -334.81888 0 1515600 -334.81909 -334.81909 -1.4553911 -6.2235484 7.184697 -5.3273218 -334.81909 0 1515700 -334.8191 -334.8191 -0.55859166 -1.6068002 0.3606451 -0.42961989 -334.8191 0 1515800 -334.8191 -334.8191 -1.2329959 -1.010428 -2.0060528 -0.68250686 -334.8191 0 1515900 -334.8191 -334.8191 -0.040224234 0.085363755 -0.078378863 -0.12765759 -334.8191 0 1516000 -334.8191 -334.8191 -0.010039864 -0.014594288 0.0059729131 -0.021498218 -334.8191 0 1516100 -334.8191 -334.8191 -5.8142565e-05 2.0727266e-05 -8.5686985e-05 -0.00010946798 -334.8191 0 1516200 -334.8191 -334.8191 -9.5660386e-08 3.7213656e-06 4.2469639e-06 -8.2553106e-06 -334.8191 0 1516300 -334.8191 -334.8191 -8.1275822e-09 -1.2805851e-08 -8.8099591e-09 -2.7669368e-09 -334.8191 0 1516306 -334.8191 -334.8191 2.587259e-10 2.952634e-09 -1.0331142e-08 8.1546855e-09 -334.8191 0 Loop time of 24.4292 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 = -334.816973894 -334.819100398 -334.819100398 Force two-norm initial, final = 0.749416 2.29849e-11 Force max component initial, final = 0.624056 1.23353e-11 Final line search alpha, max atom move = 1 1.23353e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.299 | 22.299 | 22.299 | 0.0 | 91.28 Neigh | 0.52995 | 0.52995 | 0.52995 | 0.0 | 2.17 Comm | 0.4633 | 0.4633 | 0.4633 | 0.0 | 1.90 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0018694 | 0.0018694 | 0.0018694 | 0.0 | 0.01 Other | | 1.135 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46214 ave 46214 max 46214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46214 Ave neighs/atom = 398.397 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516306 -334.7091 -334.7091 133.38065 -21.869502 -256.07063 678.08208 -334.7091 0 1516400 -334.71257 -334.71257 5.3970145 -12.920438 9.3406269 19.770855 -334.71257 0 1516500 -334.71261 -334.71261 1.8959175 4.0146014 1.3243174 0.34883388 -334.71261 0 1516600 -334.71261 -334.71261 0.1378068 -0.11673768 0.31190019 0.21825788 -334.71261 0 1516700 -334.71261 -334.71261 -0.017398055 -0.039435155 -0.056995881 0.044236871 -334.71261 0 1516800 -334.71261 -334.71261 0.0090949146 0.0063991326 0.0091783124 0.011707299 -334.71261 0 1516879 -334.71261 -334.71261 0.0045700871 0.004342955 0.0060051275 0.0033621786 -334.71261 0 Loop time of 16.7472 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 = -334.709097433 -334.712614374 -334.712614374 Force two-norm initial, final = 0.899539 1.17984e-05 Force max component initial, final = 0.809429 7.17089e-06 Final line search alpha, max atom move = 1 7.17089e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.183 | 15.183 | 15.183 | 0.0 | 90.66 Neigh | 0.64154 | 0.64154 | 0.64154 | 0.0 | 3.83 Comm | 0.23196 | 0.23196 | 0.23196 | 0.0 | 1.39 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.01 Other | | 0.6888 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46190 ave 46190 max 46190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46190 Ave neighs/atom = 398.19 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 : 1516879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516879 -334.58227 -334.58227 155.95743 -127.90972 -225.04033 820.82234 -334.58227 0 1516900 -334.58657 -334.58657 31.073367 88.271264 67.924503 -62.975668 -334.58657 0 1517000 -334.58715 -334.58715 -0.54163327 -0.087461061 -0.62724432 -0.91019442 -334.58715 0 1517100 -334.58716 -334.58716 -2.2921102 -1.8320975 -2.4568434 -2.5873897 -334.58716 0 1517200 -334.58716 -334.58716 -0.0086187033 -0.026432536 -0.022132255 0.022708682 -334.58716 0 1517300 -334.58716 -334.58716 0.0055618865 0.00041456825 0.022770651 -0.00649956 -334.58716 0 1517400 -334.58716 -334.58716 0.0029433272 0.0071191766 0.0039362076 -0.0022254025 -334.58716 0 1517452 -334.58716 -334.58716 0.00073160623 0.00084331394 0.00055393778 0.00079756697 -334.58716 0 Loop time of 16.6651 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 = -334.582266485 -334.587158437 -334.587158437 Force two-norm initial, final = 1.06802 2.03062e-06 Force max component initial, final = 0.980003 1.00724e-06 Final line search alpha, max atom move = 1 1.00724e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.796 | 14.796 | 14.796 | 0.0 | 88.78 Neigh | 0.72444 | 0.72444 | 0.72444 | 0.0 | 4.35 Comm | 0.29268 | 0.29268 | 0.29268 | 0.0 | 1.76 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.01 Other | | 0.8505 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46321 ave 46321 max 46321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46321 Ave neighs/atom = 399.319 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517452 -334.44404 -334.44404 174.9019 -203.03046 -183.98196 911.7181 -334.44404 0 1517500 -334.44966 -334.44966 -54.219033 17.449277 -49.385876 -130.7205 -334.44966 0 1517600 -334.44989 -334.44989 -11.63646 -6.7998145 -20.856117 -7.2534485 -334.44989 0 1517700 -334.4499 -334.4499 -0.49705711 -0.5313796 -0.26521401 -0.69457774 -334.4499 0 1517800 -334.4499 -334.4499 0.20639049 0.31909564 0.2979853 0.0020905072 -334.4499 0 1517900 -334.4499 -334.4499 -0.088570812 -0.074848799 -0.074392525 -0.11647111 -334.4499 0 1517943 -334.4499 -334.4499 0.0034839117 0.0004112722 0.0029501755 0.0070902874 -334.4499 0 Loop time of 14.5492 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.444041832 -334.449896565 -334.449896565 Force two-norm initial, final = 1.18143 1.01517e-05 Force max component initial, final = 1.08877 8.46503e-06 Final line search alpha, max atom move = 1 8.46503e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.928 | 12.928 | 12.928 | 0.0 | 88.86 Neigh | 0.54841 | 0.54841 | 0.54841 | 0.0 | 3.77 Comm | 0.2428 | 0.2428 | 0.2428 | 0.0 | 1.67 Output | 0.020624 | 0.020624 | 0.020624 | 0.0 | 0.14 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.01 Other | | 0.8082 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46308 ave 46308 max 46308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46308 Ave neighs/atom = 399.207 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 : 1517943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517943 -334.30207 -334.30207 183.95976 -261.10213 -148.49848 961.47989 -334.30207 0 1518000 -334.30816 -334.30816 4.0784868 -31.205878 19.932729 23.508609 -334.30816 0 1518100 -334.30836 -334.30836 0.31790233 -1.5427086 2.2289306 0.26748499 -334.30836 0 1518200 -334.30836 -334.30836 -0.24787319 -0.050563531 0.39665725 -1.0897133 -334.30836 0 1518300 -334.30836 -334.30836 -0.3476344 -0.66930172 0.051371841 -0.42497333 -334.30836 0 1518400 -334.30836 -334.30836 -0.17360479 -0.28018601 -0.29127672 0.05064835 -334.30836 0 1518500 -334.30836 -334.30836 0.0012289417 -0.0016355193 0.00080586513 0.0045164793 -334.30836 0 1518600 -334.30836 -334.30836 7.0822359e-05 5.7651073e-05 9.6048077e-05 5.8767926e-05 -334.30836 0 1518620 -334.30836 -334.30836 2.3742932e-06 3.6516381e-06 -2.7831111e-05 3.1302353e-05 -334.30836 0 Loop time of 20.0211 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 = -334.302072224 -334.308359375 -334.308359375 Force two-norm initial, final = 1.24879 5.90835e-08 Force max component initial, final = 1.14851 3.73821e-08 Final line search alpha, max atom move = 1 3.73821e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.873 | 17.873 | 17.873 | 0.0 | 89.27 Neigh | 0.73969 | 0.73969 | 0.73969 | 0.0 | 3.69 Comm | 0.39454 | 0.39454 | 0.39454 | 0.0 | 1.97 Output | 0.020719 | 0.020719 | 0.020719 | 0.0 | 0.10 Modify | 0.0014849 | 0.0014849 | 0.0014849 | 0.0 | 0.01 Other | | 0.9917 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46276 ave 46276 max 46276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46276 Ave neighs/atom = 398.931 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 : 1518620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518620 -334.16313 -334.16313 190.77181 -283.75666 -117.30295 973.37505 -334.16313 0 1518700 -334.16918 -334.16918 9.4943302 18.405208 51.335989 -41.258206 -334.16918 0 1518800 -334.16928 -334.16928 -0.68760091 -1.1776707 0.49092868 -1.3760607 -334.16928 0 1518900 -334.16929 -334.16929 -0.074009455 0.59253234 1.1312683 -1.945829 -334.16929 0 1519000 -334.16929 -334.16929 -0.78625593 -0.23878106 -1.9558731 -0.16411363 -334.16929 0 1519100 -334.16929 -334.16929 -0.15979965 -0.048089967 -0.14314381 -0.28816517 -334.16929 0 1519200 -334.16929 -334.16929 -0.010529783 -0.010028975 -0.011417087 -0.010143287 -334.16929 0 1519300 -334.16929 -334.16929 -0.030709555 -0.096071051 0.050038913 -0.046096526 -334.16929 0 1519400 -334.16929 -334.16929 -0.0020122456 -0.0054883734 -0.0049651182 0.0044167548 -334.16929 0 1519500 -334.16929 -334.16929 -2.2625303e-06 4.1739887e-06 8.0285786e-06 -1.8990158e-05 -334.16929 0 1519572 -334.16929 -334.16929 4.2527064e-08 2.7251106e-07 2.4011007e-07 -3.8503995e-07 -334.16929 0 Loop time of 27.8809 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.163134455 -334.169285973 -334.169285973 Force two-norm initial, final = 1.26375 6.99364e-10 Force max component initial, final = 1.16306 4.59974e-10 Final line search alpha, max atom move = 1 4.59974e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.773 | 24.773 | 24.773 | 0.0 | 88.85 Neigh | 0.94909 | 0.94909 | 0.94909 | 0.0 | 3.40 Comm | 0.7036 | 0.7036 | 0.7036 | 0.0 | 2.52 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0021412 | 0.0021412 | 0.0021412 | 0.0 | 0.01 Other | | 1.453 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46214 ave 46214 max 46214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46214 Ave neighs/atom = 398.397 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 : 1519572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519572 -334.03288 -334.03288 186.00881 -300.62053 -88.506366 947.15334 -334.03288 0 1519600 -334.03801 -334.03801 6.6729075 9.4667698 4.2385274 6.3134252 -334.03801 0 1519700 -334.03841 -334.03841 1.187207 1.0532841 0.088694176 2.4196428 -334.03841 0 1519800 -334.03841 -334.03841 0.11925843 0.41164124 0.37757929 -0.43144525 -334.03841 0 1519900 -334.03841 -334.03841 0.28565884 0.45485937 0.1301806 0.27193654 -334.03841 0 1520000 -334.03841 -334.03841 0.034938019 0.064736235 0.050088936 -0.010011113 -334.03841 0 1520100 -334.03841 -334.03841 0.0093314267 0.0046021826 0.0074888401 0.015903257 -334.03841 0 1520151 -334.03841 -334.03841 -0.00066540192 -0.0022507503 0.001153484 -0.0008989394 -334.03841 0 Loop time of 16.9588 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 = -334.032880199 -334.038414979 -334.038414979 Force two-norm initial, final = 1.2331 3.44712e-06 Force max component initial, final = 1.13209 2.6917e-06 Final line search alpha, max atom move = 1 2.6917e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.006 | 15.006 | 15.006 | 0.0 | 88.48 Neigh | 0.70069 | 0.70069 | 0.70069 | 0.0 | 4.13 Comm | 0.44951 | 0.44951 | 0.44951 | 0.0 | 2.65 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.01 Other | | 0.8012 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46180 ave 46180 max 46180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46180 Ave neighs/atom = 398.103 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520151 -333.91549 -333.91549 166.46579 -292.86558 -64.272057 856.53502 -333.91549 0 1520200 -333.91984 -333.91984 -5.0357776 26.291103 7.7777496 -49.176185 -333.91984 0 1520300 -333.91998 -333.91998 -5.9015428 -3.9588694 -6.6527049 -7.0930541 -333.91998 0 1520400 -333.91998 -333.91998 0.27140635 0.43414017 1.7166208 -1.3365419 -333.91998 0 1520500 -333.91998 -333.91998 0.53893846 0.12812452 -0.31757762 1.8062685 -333.91998 0 1520600 -333.91998 -333.91998 -0.019530019 -0.081921495 -0.017703616 0.041035053 -333.91998 0 1520700 -333.91998 -333.91998 -0.12202758 -0.21843356 -0.1157241 -0.031925088 -333.91998 0 1520800 -333.91999 -333.91999 -0.071336118 -0.036956256 -0.092954113 -0.084097984 -333.91999 0 1520900 -333.91999 -333.91999 0.018024119 0.045082212 0.031597183 -0.022607038 -333.91999 0 1521000 -333.91999 -333.91999 0.055423102 0.040864672 0.050375715 0.075028918 -333.91999 0 1521100 -333.91999 -333.91999 0.021601508 0.0095286389 0.036894418 0.018381467 -333.91999 0 1521140 -333.91999 -333.91999 0.024216495 0.00094875444 -0.010190371 0.081891101 -333.91999 0 Loop time of 28.42 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.915493553 -333.919985009 -333.919985009 Force two-norm initial, final = 1.12178 0.000104585 Force max component initial, final = 1.0241 9.78966e-05 Final line search alpha, max atom move = 1 9.78966e-05 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.67 | 25.67 | 25.67 | 0.0 | 90.32 Neigh | 0.78867 | 0.78867 | 0.78867 | 0.0 | 2.78 Comm | 0.80219 | 0.80219 | 0.80219 | 0.0 | 2.82 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.00 Modify | 0.0021243 | 0.0021243 | 0.0021243 | 0.0 | 0.01 Other | | 1.157 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46128 ave 46128 max 46128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46128 Ave neighs/atom = 397.655 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 : 1521140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521140 -333.81371 -333.81371 152.95105 -261.83073 -35.560828 756.2447 -333.81371 0 1521200 -333.81707 -333.81707 -12.921375 -7.6177443 -25.051576 -6.0948042 -333.81707 0 1521300 -333.81715 -333.81715 -0.2291054 -0.23718376 -0.41331156 -0.036820874 -333.81715 0 1521400 -333.81715 -333.81715 -0.23898453 -0.36077295 -0.1548894 -0.20129124 -333.81715 0 1521500 -333.81715 -333.81715 0.33207564 0.51897205 0.52970481 -0.052449945 -333.81715 0 1521600 -333.81715 -333.81715 -0.30980289 -0.015364487 -0.40001145 -0.51403273 -333.81715 0 1521700 -333.81715 -333.81715 -0.017382093 -0.018615796 -0.0053722365 -0.028158245 -333.81715 0 1521800 -333.81715 -333.81715 -0.037490905 -0.078064662 -0.024909204 -0.0094988501 -333.81715 0 1521886 -333.81715 -333.81715 -3.2251186e-05 -0.0047043454 0.0027316537 0.0018759382 -333.81715 0 Loop time of 21.3758 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 = -333.813712549 -333.817151212 -333.817151212 Force two-norm initial, final = 0.989582 7.20532e-06 Force max component initial, final = 0.904444 5.62883e-06 Final line search alpha, max atom move = 1 5.62883e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.377 | 19.377 | 19.377 | 0.0 | 90.65 Neigh | 0.43159 | 0.43159 | 0.43159 | 0.0 | 2.02 Comm | 0.57578 | 0.57578 | 0.57578 | 0.0 | 2.69 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 0.01 Other | | 0.99 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46133 ave 46133 max 46133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46133 Ave neighs/atom = 397.698 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 : 1521886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521886 -333.72992 -333.72992 118.70405 -226.95201 -33.942059 617.0062 -333.72992 0 1521900 -333.73184 -333.73184 -21.948794 15.312587 -36.912788 -44.24618 -333.73184 0 1522000 -333.73223 -333.73223 -2.9412546 -4.353065 -1.8948749 -2.5758239 -333.73223 0 1522100 -333.73223 -333.73223 -0.14864022 -0.23397234 -0.25684128 0.044892966 -333.73223 0 1522200 -333.73223 -333.73223 -0.0089119868 -0.014458704 -0.0082029901 -0.0040742662 -333.73223 0 1522300 -333.73223 -333.73223 -0.0013542955 0.00086822851 0.0010965033 -0.0060276183 -333.73223 0 1522343 -333.73223 -333.73223 1.0636157e-05 3.1424726e-05 3.0233957e-05 -2.9750211e-05 -333.73223 0 Loop time of 13.3963 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.729922083 -333.732232349 -333.732232349 Force two-norm initial, final = 0.813533 6.3361e-08 Force max component initial, final = 0.738119 3.76068e-08 Final line search alpha, max atom move = 1 3.76068e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.962 | 11.962 | 11.962 | 0.0 | 89.29 Neigh | 0.47336 | 0.47336 | 0.47336 | 0.0 | 3.53 Comm | 0.39523 | 0.39523 | 0.39523 | 0.0 | 2.95 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.01 Other | | 0.5644 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 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 : 1522343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522343 -333.66534 -333.66534 94.58749 -180.13052 -19.225441 483.11843 -333.66534 0 1522400 -333.6667 -333.6667 -2.4393458 -4.7210216 3.3963267 -5.9933423 -333.6667 0 1522500 -333.66673 -333.66673 -0.11702235 -0.22720023 1.7685307 -1.8923975 -333.66673 0 1522600 -333.66673 -333.66673 -0.26867671 -0.49584244 0.10729564 -0.41748333 -333.66673 0 1522700 -333.66673 -333.66673 -3.2313562 -2.311822 -4.3793544 -3.0028923 -333.66673 0 1522800 -333.66673 -333.66673 0.0014431829 -0.039375646 0.018274788 0.025430407 -333.66673 0 1522813 -333.66673 -333.66673 -0.0051045339 -0.012745032 0.00014648446 -0.0027150539 -333.66673 0 Loop time of 13.5147 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 = -333.665343953 -333.66673048 -333.66673048 Force two-norm initial, final = 0.637117 2.1282e-05 Force max component initial, final = 0.578073 1.52543e-05 Final line search alpha, max atom move = 1 1.52543e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.24 | 12.24 | 12.24 | 0.0 | 90.57 Neigh | 0.53402 | 0.53402 | 0.53402 | 0.0 | 3.95 Comm | 0.23789 | 0.23789 | 0.23789 | 0.0 | 1.76 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.01 Other | | 0.5018 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46104 ave 46104 max 46104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46104 Ave neighs/atom = 397.448 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 : 1522813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522813 -333.62119 -333.62119 59.995656 -132.02502 -13.570079 325.58207 -333.62119 0 1522900 -333.62183 -333.62183 6.7872908 -2.2595504 2.208438 20.412985 -333.62183 0 1523000 -333.62184 -333.62184 0.2253056 -0.83044509 0.93194827 0.57441362 -333.62184 0 1523100 -333.62184 -333.62184 0.022451994 0.12227606 0.063786405 -0.11870648 -333.62184 0 1523200 -333.62184 -333.62184 0.00041442742 0.0003843472 0.00063949009 0.00021944499 -333.62184 0 1523273 -333.62184 -333.62184 -0.00011014312 -6.9798717e-05 -0.00011799978 -0.00014263086 -333.62184 0 Loop time of 13.467 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 = -333.621193774 -333.621841827 -333.621841827 Force two-norm initial, final = 0.434306 2.37485e-07 Force max component initial, final = 0.389639 1.70685e-07 Final line search alpha, max atom move = 1 1.70685e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.815 | 11.815 | 11.815 | 0.0 | 87.73 Neigh | 0.65829 | 0.65829 | 0.65829 | 0.0 | 4.89 Comm | 0.33705 | 0.33705 | 0.33705 | 0.0 | 2.50 Output | 0.02054 | 0.02054 | 0.02054 | 0.0 | 0.15 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.01 Other | | 0.6354 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46104 ave 46104 max 46104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46104 Ave neighs/atom = 397.448 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523273 -333.59806 -333.59806 27.993826 -75.619754 -8.7883843 168.38962 -333.59806 0 1523300 -333.59823 -333.59823 -1.128506 -2.7460386 -0.86255345 0.22307416 -333.59823 0 1523400 -333.59825 -333.59825 0.84979996 -0.47717924 0.8065736 2.2200055 -333.59825 0 1523500 -333.59825 -333.59825 0.016413009 0.062648702 0.039329892 -0.052739567 -333.59825 0 1523600 -333.59825 -333.59825 0.014360604 0.0099316564 0.023817823 0.0093323311 -333.59825 0 1523700 -333.59825 -333.59825 6.2592686e-06 9.7205994e-06 -5.8434598e-05 6.7491805e-05 -333.59825 0 1523800 -333.59825 -333.59825 1.7995256e-07 2.3714955e-07 1.8892915e-07 1.1377897e-07 -333.59825 0 1523834 -333.59825 -333.59825 -6.5208284e-09 7.0263756e-10 -9.9083151e-09 -1.0356808e-08 -333.59825 0 Loop time of 16.008 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 = -333.598063933 -333.598246886 -333.598246886 Force two-norm initial, final = 0.228481 3.30428e-11 Force max component initial, final = 0.201542 1.23955e-11 Final line search alpha, max atom move = 1 1.23955e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.649 | 14.649 | 14.649 | 0.0 | 91.51 Neigh | 0.3614 | 0.3614 | 0.3614 | 0.0 | 2.26 Comm | 0.20861 | 0.20861 | 0.20861 | 0.0 | 1.30 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.021623 | 0.021623 | 0.021623 | 0.0 | 0.14 Other | | 0.7676 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46112 ave 46112 max 46112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46112 Ave neighs/atom = 397.517 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523834 -333.59619 -333.59619 6.2464565 -8.0962059 9.4452756 17.3903 -333.59619 0 1523900 -333.59621 -333.59621 0.86616978 1.2740899 0.64389681 0.68052266 -333.59621 0 1524000 -333.59621 -333.59621 -0.77813322 0.84738009 -0.88504873 -2.296731 -333.59621 0 1524100 -333.59621 -333.59621 -0.33482929 0.38445097 -0.004717032 -1.3842218 -333.59621 0 1524200 -333.59621 -333.59621 0.16032203 0.18835103 0.15899453 0.13362054 -333.59621 0 1524300 -333.59621 -333.59621 0.38300555 -0.01642399 -0.004280257 1.1697209 -333.59621 0 1524400 -333.59621 -333.59621 -0.022429944 -0.019748688 0.0083914847 -0.055932628 -333.59621 0 1524500 -333.59621 -333.59621 -0.001793563 -0.0021778229 -0.0058792276 0.0026763616 -333.59621 0 1524533 -333.59621 -333.59621 -0.00060630724 0.0016146483 0.0048281774 -0.0082617474 -333.59621 0 Loop time of 19.7402 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 = -333.596193743 -333.596206731 -333.596206731 Force two-norm initial, final = 0.02961 1.19455e-05 Force max component initial, final = 0.0208152 9.88884e-06 Final line search alpha, max atom move = 1 9.88884e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.349 | 18.349 | 18.349 | 0.0 | 92.95 Neigh | 0.08502 | 0.08502 | 0.08502 | 0.0 | 0.43 Comm | 0.40453 | 0.40453 | 0.40453 | 0.0 | 2.05 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.017797 | 0.017797 | 0.017797 | 0.0 | 0.09 Other | | 0.8835 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46108 ave 46108 max 46108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46108 Ave neighs/atom = 397.483 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524533 -333.61573 -333.61573 -18.972162 60.487809 14.862394 -132.26669 -333.61573 0 1524600 -333.61585 -333.61585 -1.7486615 3.2743141 -6.8012963 -1.7190023 -333.61585 0 1524700 -333.61585 -333.61585 0.55943199 0.96951516 0.38503221 0.3237486 -333.61585 0 1524800 -333.61585 -333.61585 -0.11378675 0.6921136 -0.84195112 -0.19152274 -333.61585 0 1524900 -333.61585 -333.61585 0.0015159259 0.0064943502 0.017917606 -0.019864179 -333.61585 0 1525000 -333.61585 -333.61585 0.0020091929 -0.0012849247 0.0093394783 -0.002026975 -333.61585 0 1525084 -333.61585 -333.61585 2.1118542e-05 0.00030685543 -0.00021532224 -2.8177566e-05 -333.61585 0 Loop time of 15.9331 on 1 procs for 551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.615727172 -333.615853634 -333.615853634 Force two-norm initial, final = 0.18129 4.55902e-07 Force max component initial, final = 0.158316 3.67261e-07 Final line search alpha, max atom move = 1 3.67261e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.338 | 14.338 | 14.338 | 0.0 | 89.99 Neigh | 0.38654 | 0.38654 | 0.38654 | 0.0 | 2.43 Comm | 0.26506 | 0.26506 | 0.26506 | 0.0 | 1.66 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.021588 | 0.021588 | 0.021588 | 0.0 | 0.14 Other | | 0.9219 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 397.552 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 : 1525084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525084 -333.65642 -333.65642 -53.777626 106.70851 23.257961 -291.29935 -333.65642 0 1525100 -333.65684 -333.65684 -56.674143 -44.547054 -41.31066 -84.164714 -333.65684 0 1525200 -333.65694 -333.65694 4.0082606 0.94329404 1.5507135 9.5307743 -333.65694 0 1525300 -333.65695 -333.65695 1.8732271 1.9492063 1.026963 2.6435122 -333.65695 0 1525400 -333.65695 -333.65695 0.92906605 0.69888953 0.31259153 1.7757171 -333.65695 0 1525500 -333.65695 -333.65695 0.063372224 -0.082024863 0.028351919 0.24378962 -333.65695 0 1525600 -333.65695 -333.65695 -0.012967926 -0.03481805 0.027172541 -0.03125827 -333.65695 0 1525700 -333.65695 -333.65695 -0.002320891 0.0054076421 -0.016036105 0.0036657902 -333.65695 0 1525800 -333.65695 -333.65695 -3.6728431e-06 -2.5922946e-05 1.4479853e-05 4.2456305e-07 -333.65695 0 1525889 -333.65695 -333.65695 -1.5510734e-06 -1.7484718e-06 -1.4840247e-06 -1.4207236e-06 -333.65695 0 Loop time of 23.108 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 = -333.656417215 -333.656950378 -333.656950378 Force two-norm initial, final = 0.384516 3.34087e-09 Force max component initial, final = 0.348655 2.09239e-09 Final line search alpha, max atom move = 1 2.09239e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.986 | 20.986 | 20.986 | 0.0 | 90.82 Neigh | 0.48802 | 0.48802 | 0.48802 | 0.0 | 2.11 Comm | 0.4297 | 0.4297 | 0.4297 | 0.0 | 1.86 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0018156 | 0.0018156 | 0.0018156 | 0.0 | 0.01 Other | | 1.202 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46113 ave 46113 max 46113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46113 Ave neighs/atom = 397.526 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 : 1525889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525889 -333.71769 -333.71769 -87.267531 157.14204 20.363502 -439.30814 -333.71769 0 1525900 -333.71861 -333.71861 25.846912 -30.813466 79.708018 28.646183 -333.71861 0 1526000 -333.71887 -333.71887 8.9242865 14.537627 15.956083 -3.720851 -333.71887 0 1526100 -333.71889 -333.71889 -1.4096473 -3.0830843 0.21109735 -1.3569549 -333.71889 0 1526200 -333.7189 -333.7189 0.54742204 0.4904742 0.22588669 0.92590522 -333.7189 0 1526300 -333.7189 -333.7189 0.058905901 0.15550333 -0.28206143 0.3032758 -333.7189 0 1526400 -333.7189 -333.7189 0.001962422 -0.0026032365 0.01583713 -0.0073466279 -333.7189 0 1526498 -333.7189 -333.7189 0.00030656028 0.0003580711 0.0022472518 -0.0016856421 -333.7189 0 Loop time of 18.1012 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 = -333.717694719 -333.718895711 -333.718895711 Force two-norm initial, final = 0.576869 3.54634e-06 Force max component initial, final = 0.525753 2.68914e-06 Final line search alpha, max atom move = 1 2.68914e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.909 | 15.909 | 15.909 | 0.0 | 87.89 Neigh | 1.105 | 1.105 | 1.105 | 0.0 | 6.10 Comm | 0.35554 | 0.35554 | 0.35554 | 0.0 | 1.96 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.01 Other | | 0.7302 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46106 ave 46106 max 46106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46106 Ave neighs/atom = 397.466 Neighbor list builds = 122 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526498 -333.79856 -333.79856 -110.17343 205.98384 31.647305 -568.15143 -333.79856 0 1526500 -333.79876 -333.79876 -112.16969 -170.1034 -132.37996 -34.02572 -333.79876 0 1526600 -333.80059 -333.80059 7.6789549 25.075212 -32.175544 30.137196 -333.80059 0 1526700 -333.80061 -333.80061 0.18544328 -0.093208329 0.86002157 -0.21048339 -333.80061 0 1526800 -333.80062 -333.80062 -0.10350143 -0.24462168 -0.22255307 0.15667048 -333.80062 0 1526900 -333.80062 -333.80062 -0.053427481 0.0033039929 -0.090707774 -0.072878661 -333.80062 0 1527000 -333.80062 -333.80062 -2.0094299e-05 -0.00010319917 5.7636235e-05 -1.4719965e-05 -333.80062 0 1527004 -333.80062 -333.80062 -2.3905927e-05 -2.746717e-06 7.6527434e-07 -6.9736338e-05 -333.80062 0 Loop time of 14.8656 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 = -333.798561103 -333.800615059 -333.800615059 Force two-norm initial, final = 0.7477 1.4231e-07 Force max component initial, final = 0.67984 8.34526e-08 Final line search alpha, max atom move = 1 8.34526e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.172 | 13.172 | 13.172 | 0.0 | 88.61 Neigh | 0.72599 | 0.72599 | 0.72599 | 0.0 | 4.88 Comm | 0.28118 | 0.28118 | 0.28118 | 0.0 | 1.89 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.021414 | 0.021414 | 0.021414 | 0.0 | 0.14 Other | | 0.6648 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46097 ave 46097 max 46097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46097 Ave neighs/atom = 397.388 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 : 1527004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527004 -333.89758 -333.89758 -129.01492 249.95702 44.703674 -681.70545 -333.89758 0 1527100 -333.90054 -333.90054 -11.318529 -7.3303236 0.030187223 -26.655449 -333.90054 0 1527200 -333.90061 -333.90061 -1.5715102 -6.1933867 -2.1352057 3.6140618 -333.90061 0 1527300 -333.90062 -333.90062 1.1625218 -0.88559202 2.4428171 1.9303403 -333.90062 0 1527400 -333.90062 -333.90062 0.14362186 0.25447116 0.88033199 -0.70393758 -333.90062 0 1527500 -333.90062 -333.90062 0.031136562 0.045979574 0.05511764 -0.0076875264 -333.90062 0 1527581 -333.90062 -333.90062 -0.013072541 -0.020442848 -0.02117648 0.0024017056 -333.90062 0 Loop time of 17.3219 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 = -333.897584663 -333.900617394 -333.900617394 Force two-norm initial, final = 0.898983 3.69497e-05 Force max component initial, final = 0.815552 2.53298e-05 Final line search alpha, max atom move = 1 2.53298e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.486 | 15.486 | 15.486 | 0.0 | 89.40 Neigh | 1.0304 | 1.0304 | 1.0304 | 0.0 | 5.95 Comm | 0.12002 | 0.12002 | 0.12002 | 0.0 | 0.69 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.01 Other | | 0.6842 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 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 : 1527581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527581 -334.01262 -334.01262 -141.12025 285.77571 58.91772 -768.05419 -334.01262 0 1527600 -334.0159 -334.0159 -32.224555 -47.292136 12.757561 -62.139091 -334.0159 0 1527700 -334.01664 -334.01664 21.769818 17.50396 3.8362066 43.969288 -334.01664 0 1527800 -334.01666 -334.01666 -0.45032276 -3.3156377 0.86319902 1.1014704 -334.01666 0 1527900 -334.01666 -334.01666 1.1297782 4.8365269 -3.0783243 1.631132 -334.01666 0 1528000 -334.01666 -334.01666 -0.094559262 -0.15330579 -0.24938845 0.11901645 -334.01666 0 1528100 -334.01666 -334.01666 -0.039132126 -0.060015951 0.019601387 -0.076981813 -334.01666 0 1528200 -334.01666 -334.01666 0.0074931817 0.0031805043 0.020636988 -0.0013379475 -334.01666 0 1528300 -334.01666 -334.01666 0.0017589113 0.0062480687 -0.0033384023 0.0023670676 -334.01666 0 1528400 -334.01666 -334.01666 -0.00072645662 -0.0023647118 0.00055106105 -0.00036571908 -334.01666 0 1528456 -334.01666 -334.01666 -0.00027398932 0.0004584243 0.000620297 -0.0019006893 -334.01666 0 Loop time of 25.5363 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 = -334.012622338 -334.016663797 -334.016663797 Force two-norm initial, final = 1.01611 2.47952e-06 Force max component initial, final = 0.918636 2.27367e-06 Final line search alpha, max atom move = 1 2.27367e-06 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.129 | 23.129 | 23.129 | 0.0 | 90.57 Neigh | 0.91951 | 0.91951 | 0.91951 | 0.0 | 3.60 Comm | 0.45391 | 0.45391 | 0.45391 | 0.0 | 1.78 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.018142 | 0.018142 | 0.018142 | 0.0 | 0.07 Other | | 1.016 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 Neighbor list builds = 124 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 : 1528456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528456 -334.14087 -334.14087 -163.12216 289.06175 83.665381 -862.09362 -334.14087 0 1528500 -334.14552 -334.14552 -61.637905 -163.34117 18.426199 -39.998745 -334.14552 0 1528600 -334.14587 -334.14587 -0.78695478 10.954618 -11.68626 -1.6292226 -334.14587 0 1528700 -334.14588 -334.14588 0.24102385 1.9853743 -3.3709711 2.1086683 -334.14588 0 1528800 -334.14588 -334.14588 -0.21958509 0.24796479 -0.9742143 0.067494231 -334.14588 0 1528900 -334.14588 -334.14588 0.043641711 0.050701982 0.043237332 0.036985818 -334.14588 0 1529000 -334.14588 -334.14588 0.0075062538 0.006400546 0.014253478 0.001864737 -334.14588 0 1529100 -334.14588 -334.14588 0.010370228 0.013379134 0.0020914263 0.015640125 -334.14588 0 1529103 -334.14588 -334.14588 -0.011129622 -0.0097280467 -0.010310262 -0.013350558 -334.14588 0 Loop time of 18.9779 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 = -334.140871657 -334.145880972 -334.145880972 Force two-norm initial, final = 1.12836 2.56777e-05 Force max component initial, final = 1.03083 1.59667e-05 Final line search alpha, max atom move = 1 1.59667e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.187 | 17.187 | 17.187 | 0.0 | 90.56 Neigh | 0.79718 | 0.79718 | 0.79718 | 0.0 | 4.20 Comm | 0.35074 | 0.35074 | 0.35074 | 0.0 | 1.85 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.01 Other | | 0.6416 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 397.69 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 : 1529103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529103 -334.27831 -334.27831 -179.49011 275.57222 101.2018 -915.24435 -334.27831 0 1529200 -334.28397 -334.28397 6.9408423 7.4703461 3.3406429 10.011538 -334.28397 0 1529300 -334.28407 -334.28407 -9.1415352 -8.182107 -6.6502636 -12.592235 -334.28407 0 1529400 -334.28407 -334.28407 0.088059259 -0.077506126 -0.02312212 0.36480602 -334.28407 0 1529500 -334.28407 -334.28407 0.054838457 0.46809877 -0.66909124 0.36550784 -334.28407 0 1529600 -334.28407 -334.28407 -0.0024817017 -0.0040919633 -0.0060441068 0.0026909648 -334.28407 0 1529700 -334.28407 -334.28407 -0.002330361 -0.0026144199 -0.0021685399 -0.0022081231 -334.28407 0 1529800 -334.28407 -334.28407 -3.3757043e-06 1.35611e-05 5.5421511e-05 -7.9109724e-05 -334.28407 0 1529900 -334.28407 -334.28407 -6.7821626e-10 -2.7311366e-09 6.0953676e-09 -5.3988797e-09 -334.28407 0 1530000 -334.28407 -334.28407 1.265923e-08 1.0940306e-08 2.7569178e-09 2.4280466e-08 -334.28407 0 1530010 -334.28407 -334.28407 4.6447204e-09 -2.952861e-09 1.9719567e-08 -2.832545e-09 -334.28407 0 Loop time of 26.3244 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.278307858 -334.284071874 -334.284071874 Force two-norm initial, final = 1.18813 2.50261e-11 Force max component initial, final = 1.09406 2.35659e-11 Final line search alpha, max atom move = 1 2.35659e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.955 | 23.955 | 23.955 | 0.0 | 91.00 Neigh | 0.87984 | 0.87984 | 0.87984 | 0.0 | 3.34 Comm | 0.44239 | 0.44239 | 0.44239 | 0.0 | 1.68 Output | 0.02082 | 0.02082 | 0.02082 | 0.0 | 0.08 Modify | 0.0019882 | 0.0019882 | 0.0019882 | 0.0 | 0.01 Other | | 1.025 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46160 ave 46160 max 46160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46160 Ave neighs/atom = 397.931 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 : 1530010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530010 -334.41993 -334.41993 -182.74635 241.97488 125.8239 -916.03781 -334.41993 0 1530100 -334.42579 -334.42579 2.4700686 -13.594482 25.986587 -4.9818993 -334.42579 0 1530200 -334.42593 -334.42593 -6.9674209 -4.1410606 -3.4220533 -13.339149 -334.42593 0 1530300 -334.42594 -334.42594 -1.8794733 -1.8314922 -3.6313943 -0.17553338 -334.42594 0 1530400 -334.42595 -334.42595 -0.56846642 -0.97822819 -0.56755214 -0.15961893 -334.42595 0 1530500 -334.42595 -334.42595 0.047902143 0.41102248 0.094469263 -0.36178531 -334.42595 0 1530600 -334.42595 -334.42595 0.0053605651 0.0047081678 0.0082169064 0.0031566212 -334.42595 0 1530700 -334.42595 -334.42595 3.0784147e-05 1.8662277e-05 6.7833294e-05 5.8568697e-06 -334.42595 0 1530800 -334.42595 -334.42595 -5.2972737e-08 -1.6352492e-08 -1.0175575e-07 -4.0809966e-08 -334.42595 0 1530859 -334.42595 -334.42595 -2.151247e-08 -9.9425951e-09 -4.2646368e-09 -5.0330177e-08 -334.42595 0 Loop time of 25.3716 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 = -334.419928774 -334.425945352 -334.425945352 Force two-norm initial, final = 1.18303 6.77047e-11 Force max component initial, final = 1.09467 6.01593e-11 Final line search alpha, max atom move = 1 6.01593e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.957 | 21.957 | 21.957 | 0.0 | 86.54 Neigh | 1.5573 | 1.5573 | 1.5573 | 0.0 | 6.14 Comm | 0.63842 | 0.63842 | 0.63842 | 0.0 | 2.52 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.00 Modify | 0.0018969 | 0.0018969 | 0.0018969 | 0.0 | 0.01 Other | | 1.217 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46213 ave 46213 max 46213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46213 Ave neighs/atom = 398.388 Neighbor list builds = 152 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 : 1530859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530859 -334.55917 -334.55917 -172.91892 193.47823 158.97275 -871.20773 -334.55917 0 1530900 -334.56454 -334.56454 19.241941 50.126605 -27.448798 35.048018 -334.56454 0 1531000 -334.56484 -334.56484 -1.6687048 -3.1691718 -1.2050896 -0.63185294 -334.56484 0 1531100 -334.56485 -334.56485 1.2618633 0.9423494 2.3350776 0.5081628 -334.56485 0 1531200 -334.56485 -334.56485 0.027704082 -0.047593287 -1.2249074 1.3556129 -334.56485 0 1531300 -334.56485 -334.56485 -0.011343517 0.033584483 -0.024398056 -0.043216979 -334.56485 0 1531400 -334.56485 -334.56485 -0.00040398021 -0.0027394164 0.00089161645 0.00063585932 -334.56485 0 1531500 -334.56485 -334.56485 -1.8682562e-05 0.00013893069 -0.00013333115 -6.1647224e-05 -334.56485 0 1531600 -334.56485 -334.56485 3.7038111e-07 5.4513406e-07 1.4462794e-06 -8.8027012e-07 -334.56485 0 1531700 -334.56485 -334.56485 -6.4635885e-09 -1.4360472e-09 2.2285963e-09 -2.0183315e-08 -334.56485 0 1531738 -334.56485 -334.56485 3.6791294e-09 1.3583616e-09 6.0877134e-09 3.5913133e-09 -334.56485 0 Loop time of 25.3667 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.559170083 -334.564846985 -334.564846985 Force two-norm initial, final = 1.12363 1.06566e-11 Force max component initial, final = 1.04078 7.27036e-12 Final line search alpha, max atom move = 1 7.27036e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.133 | 23.133 | 23.133 | 0.0 | 91.20 Neigh | 0.6539 | 0.6539 | 0.6539 | 0.0 | 2.58 Comm | 0.46046 | 0.46046 | 0.46046 | 0.0 | 1.82 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0019529 | 0.0019529 | 0.0019529 | 0.0 | 0.01 Other | | 1.117 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46189 ave 46189 max 46189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46189 Ave neighs/atom = 398.181 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 : 1531738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531738 -334.68847 -334.68847 -152.44353 134.14307 202.26365 -793.73732 -334.68847 0 1531800 -334.69319 -334.69319 -15.670935 -25.791338 -7.9877446 -13.233722 -334.69319 0 1531900 -334.69332 -334.69332 -0.42915032 1.1737046 -2.2983718 -0.16278383 -334.69332 0 1532000 -334.69333 -334.69333 -1.0143212 0.6638735 -1.7189532 -1.987884 -334.69333 0 1532100 -334.69333 -334.69333 -0.0062019238 0.021234404 -0.030975461 -0.0088647149 -334.69333 0 1532200 -334.69333 -334.69333 5.6879759e-05 -0.00015873941 0.00017551598 0.00015386271 -334.69333 0 1532234 -334.69333 -334.69333 2.6426515e-07 2.1116949e-07 3.3140596e-07 2.5021999e-07 -334.69333 0 Loop time of 14.6909 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 = -334.688465635 -334.693325272 -334.693325272 Force two-norm initial, final = 1.02903 1.31067e-09 Force max component initial, final = 0.947967 3.9567e-10 Final line search alpha, max atom move = 1 3.9567e-10 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.12 | 13.12 | 13.12 | 0.0 | 89.31 Neigh | 0.74327 | 0.74327 | 0.74327 | 0.0 | 5.06 Comm | 0.223 | 0.223 | 0.223 | 0.0 | 1.52 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.01 Other | | 0.6033 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46026 ave 46026 max 46026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46026 Ave neighs/atom = 396.776 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 : 1532234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532234 -334.80041 -334.80041 -139.11333 32.927074 229.72345 -679.9905 -334.80041 0 1532300 -334.80392 -334.80392 -4.7503114 14.643642 -12.54059 -16.353986 -334.80392 0 1532400 -334.80407 -334.80407 1.511362 1.785329 -1.0045241 3.7532811 -334.80407 0 1532500 -334.80407 -334.80407 0.57841633 0.1791504 1.8664493 -0.31035068 -334.80407 0 1532600 -334.80407 -334.80407 -0.19892663 0.55959345 -1.2099852 0.053611831 -334.80407 0 1532700 -334.80407 -334.80407 -0.049912721 -0.22133008 -0.032565746 0.10415766 -334.80407 0 1532800 -334.80407 -334.80407 -0.13860481 -0.41884772 -0.096251862 0.099285138 -334.80407 0 1532900 -334.80407 -334.80407 -0.045449013 -0.052837124 0.094741574 -0.17825149 -334.80407 0 1533000 -334.80407 -334.80407 -0.00060174187 -0.00054413367 -0.00054492948 -0.00071616247 -334.80407 0 1533100 -334.80407 -334.80407 -1.3126397e-07 -3.2955645e-08 -2.6557164e-08 -3.342791e-07 -334.80407 0 1533200 -334.80407 -334.80407 1.7046719e-08 -7.0455899e-09 2.5280286e-08 3.290546e-08 -334.80407 0 1533276 -334.80407 -334.80407 1.2312879e-08 1.6448309e-08 3.0233732e-08 -9.7434037e-09 -334.80407 0 Loop time of 30.286 on 1 procs for 1042 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.800413964 -334.804070033 -334.804070033 Force two-norm initial, final = 0.890452 4.39927e-11 Force max component initial, final = 0.811926 3.60869e-11 Final line search alpha, max atom move = 1 3.60869e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.587 | 27.587 | 27.587 | 0.0 | 91.09 Neigh | 1.07 | 1.07 | 1.07 | 0.0 | 3.53 Comm | 0.53059 | 0.53059 | 0.53059 | 0.0 | 1.75 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0023139 | 0.0023139 | 0.0023139 | 0.0 | 0.01 Other | | 1.095 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46058 ave 46058 max 46058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46058 Ave neighs/atom = 397.052 Neighbor list builds = 104 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 : 1533276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533276 -334.88849 -334.88849 -111.80846 -70.94742 264.8421 -529.32005 -334.88849 0 1533300 -334.89049 -334.89049 57.197918 63.501139 54.094363 53.998253 -334.89049 0 1533400 -334.89076 -334.89076 8.4460514 4.7069094 8.7186336 11.912611 -334.89076 0 1533500 -334.89078 -334.89078 -3.0477391 -6.1186424 0.49741108 -3.5219859 -334.89078 0 1533600 -334.89078 -334.89078 -0.3677802 0.10680976 -0.79028952 -0.41986082 -334.89078 0 1533700 -334.89078 -334.89078 -0.098061446 -0.309489 -0.51784054 0.5331452 -334.89078 0 1533800 -334.89078 -334.89078 -0.0085161386 0.096335572 -0.09809737 -0.023786618 -334.89078 0 1533900 -334.89078 -334.89078 -0.00040159652 0.0021594708 -0.003744787 0.00038052671 -334.89078 0 1534000 -334.89078 -334.89078 1.8071153e-06 7.0543603e-06 -6.1839447e-06 4.5509303e-06 -334.89078 0 1534100 -334.89078 -334.89078 -6.6436803e-09 -1.3763124e-08 -4.0257517e-09 -2.1421656e-09 -334.89078 0 1534178 -334.89078 -334.89078 2.2068153e-09 3.9169062e-09 -9.9932656e-09 1.2696805e-08 -334.89078 0 Loop time of 26.5867 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 = -334.888490755 -334.89077875 -334.89077875 Force two-norm initial, final = 0.735942 2.02317e-11 Force max component initial, final = 0.631892 1.516e-11 Final line search alpha, max atom move = 1 1.516e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.344 | 23.344 | 23.344 | 0.0 | 87.80 Neigh | 1.2519 | 1.2519 | 1.2519 | 0.0 | 4.71 Comm | 0.49561 | 0.49561 | 0.49561 | 0.0 | 1.86 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.018178 | 0.018178 | 0.018178 | 0.0 | 0.07 Other | | 1.477 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46074 ave 46074 max 46074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46074 Ave neighs/atom = 397.19 Neighbor list builds = 144 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 : 1534178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534178 -334.94832 -334.94832 -73.109881 -166.18982 301.16991 -354.30973 -334.94832 0 1534200 -334.9493 -334.9493 -6.6742597 0.58103764 -4.9060913 -15.697725 -334.9493 0 1534300 -334.94942 -334.94942 -1.2472264 -1.1987637 -1.3670041 -1.1759116 -334.94942 0 1534400 -334.94942 -334.94942 -0.30614255 -0.21109013 -0.65565465 -0.051682876 -334.94942 0 1534500 -334.94942 -334.94942 -0.50940105 -0.36366842 -0.878221 -0.28631373 -334.94942 0 1534600 -334.94942 -334.94942 0.0027084154 -0.011876179 0.0074872153 0.01251421 -334.94942 0 1534700 -334.94942 -334.94942 -0.0039058956 -0.0051789236 -0.0067106463 0.00017188315 -334.94942 0 1534800 -334.94942 -334.94942 1.2812116e-05 5.9347364e-05 2.0671077e-05 -4.1582092e-05 -334.94942 0 1534900 -334.94942 -334.94942 7.5233592e-06 6.5460523e-06 5.2730467e-06 1.0750979e-05 -334.94942 0 1534932 -334.94942 -334.94942 1.6475513e-08 7.6564721e-08 -2.4342037e-08 -2.7961458e-09 -334.94942 0 Loop time of 21.7171 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 = -334.948317441 -334.949417754 -334.949417754 Force two-norm initial, final = 0.603066 1.83331e-10 Force max component initial, final = 0.422901 9.1391e-11 Final line search alpha, max atom move = 1 9.1391e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.888 | 19.888 | 19.888 | 0.0 | 91.58 Neigh | 0.28578 | 0.28578 | 0.28578 | 0.0 | 1.32 Comm | 0.27775 | 0.27775 | 0.27775 | 0.0 | 1.28 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0016553 | 0.0016553 | 0.0016553 | 0.0 | 0.01 Other | | 1.264 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46086 ave 46086 max 46086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46086 Ave neighs/atom = 397.293 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 : 1534932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534932 -334.97852 -334.97852 -32.79921 -252.98886 329.24239 -174.65116 -334.97852 0 1535000 -334.97889 -334.97889 -0.2309288 3.7693769 -2.8761347 -1.5860286 -334.97889 0 1535100 -334.97889 -334.97889 -0.24019909 -0.54138764 0.24960544 -0.42881508 -334.97889 0 1535200 -334.97889 -334.97889 -0.11210244 -0.071970514 -0.020881764 -0.24345505 -334.97889 0 1535300 -334.97889 -334.97889 -0.0023049669 -0.0075006226 -0.0076260417 0.0082117636 -334.97889 0 1535400 -334.97889 -334.97889 -0.00036048259 -6.9504089e-05 0.0015215654 -0.0025335091 -334.97889 0 1535455 -334.97889 -334.97889 3.110086e-06 -1.6872516e-05 5.3651194e-06 2.0837655e-05 -334.97889 0 Loop time of 15.1232 on 1 procs for 523 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.978523115 -334.978894658 -334.978894658 Force two-norm initial, final = 0.541582 3.64535e-08 Force max component initial, final = 0.392941 2.48709e-08 Final line search alpha, max atom move = 1 2.48709e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.589 | 13.589 | 13.589 | 0.0 | 89.85 Neigh | 0.49072 | 0.49072 | 0.49072 | 0.0 | 3.24 Comm | 0.23829 | 0.23829 | 0.23829 | 0.0 | 1.58 Output | 0.013645 | 0.013645 | 0.013645 | 0.0 | 0.09 Modify | 0.017442 | 0.017442 | 0.017442 | 0.0 | 0.12 Other | | 0.7743 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 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 : 1535455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535455 -334.98127 -334.98127 -3.2708089 -340.55776 344.31216 -13.566832 -334.98127 0 1535500 -334.98143 -334.98143 -0.0083952716 -0.88141838 0.4262009 0.43003166 -334.98143 0 1535600 -334.98143 -334.98143 0.24276228 -1.053409 1.8878952 -0.10619934 -334.98143 0 1535700 -334.98143 -334.98143 0.44966801 1.1029143 0.39671274 -0.15062303 -334.98143 0 1535800 -334.98143 -334.98143 -0.10711418 -0.16775139 -0.12758319 -0.026007962 -334.98143 0 1535846 -334.98143 -334.98143 0.008948596 0.040660304 -0.0096593604 -0.004155156 -334.98143 0 Loop time of 11.0399 on 1 procs for 391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.981272574 -334.981427899 -334.981427899 Force two-norm initial, final = 0.578394 5.75006e-05 Force max component initial, final = 0.410908 4.85411e-05 Final line search alpha, max atom move = 1 4.85411e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.244 | 10.244 | 10.244 | 0.0 | 92.79 Neigh | 0.13724 | 0.13724 | 0.13724 | 0.0 | 1.24 Comm | 0.20775 | 0.20775 | 0.20775 | 0.0 | 1.88 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.01 Other | | 0.4496 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46087 ave 46087 max 46087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46087 Ave neighs/atom = 397.302 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 : 1535846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535846 -334.96165 -334.96165 20.775973 -396.77497 340.68127 118.42161 -334.96165 0 1535900 -334.96193 -334.96193 -2.9268569 0.094965137 -3.6139494 -5.2615864 -334.96193 0 1536000 -334.96193 -334.96193 -2.3715773 -2.2486847 -1.9958303 -2.8702169 -334.96193 0 1536100 -334.96193 -334.96193 0.0062617648 -0.018406645 0.081736202 -0.044544262 -334.96193 0 1536200 -334.96193 -334.96193 -0.0021026157 -0.001504651 -0.0020457506 -0.0027574456 -334.96193 0 1536300 -334.96193 -334.96193 -8.0624427e-05 -8.9019527e-05 -8.3010225e-05 -6.9843529e-05 -334.96193 0 1536400 -334.96193 -334.96193 1.6068158e-07 1.6200456e-07 1.386725e-07 1.813677e-07 -334.96193 0 1536472 -334.96193 -334.96193 8.9424611e-10 4.1962848e-12 -1.2466422e-09 3.9251842e-09 -334.96193 0 Loop time of 17.7531 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.961647964 -334.961933731 -334.961933731 Force two-norm initial, final = 0.641491 6.63025e-12 Force max component initial, final = 0.473516 4.68412e-12 Final line search alpha, max atom move = 1 4.68412e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.268 | 16.268 | 16.268 | 0.0 | 91.64 Neigh | 0.18807 | 0.18807 | 0.18807 | 0.0 | 1.06 Comm | 0.309 | 0.309 | 0.309 | 0.0 | 1.74 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.01 Other | | 0.986 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45850 ave 45850 max 45850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45850 Ave neighs/atom = 395.259 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 : 1536472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536472 -334.98511 -334.98511 -21.663376 9.2184396 62.495119 -136.70369 -334.98511 0 1536500 -334.98524 -334.98524 11.32663 15.764216 -4.6767761 22.892451 -334.98524 0 1536600 -334.98527 -334.98527 -0.10501673 -0.39234026 -0.1115698 0.18885986 -334.98527 0 1536700 -334.98527 -334.98527 -0.13698403 -0.1668415 -0.47124747 0.22713688 -334.98527 0 1536800 -334.98527 -334.98527 -0.012269888 -0.026994081 0.18251624 -0.19233182 -334.98527 0 1536900 -334.98527 -334.98527 0.0072181279 -0.01058598 0.0099013547 0.022339009 -334.98527 0 1537000 -334.98527 -334.98527 1.0047151e-05 4.0687169e-05 9.1300087e-06 -1.9675723e-05 -334.98527 0 1537056 -334.98527 -334.98527 -2.7162197e-07 -1.1275446e-07 -7.3962434e-08 -6.2814903e-07 -334.98527 0 Loop time of 16.7671 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.985109148 -334.985270335 -334.985270335 Force two-norm initial, final = 0.186666 1.23624e-09 Force max component initial, final = 0.163148 7.4971e-10 Final line search alpha, max atom move = 1 7.4971e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.618 | 15.618 | 15.618 | 0.0 | 93.15 Neigh | 0.2774 | 0.2774 | 0.2774 | 0.0 | 1.65 Comm | 0.28769 | 0.28769 | 0.28769 | 0.0 | 1.72 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.01 Other | | 0.5822 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45858 ave 45858 max 45858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45858 Ave neighs/atom = 395.328 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 : 1537056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537056 -334.95312 -334.95312 33.205796 -418.88328 328.90501 189.59565 -334.95312 0 1537100 -334.95356 -334.95356 15.551941 12.886945 15.209633 18.559246 -334.95356 0 1537200 -334.95358 -334.95358 2.2556972 1.887956 -0.46535387 5.3444895 -334.95358 0 1537300 -334.95358 -334.95358 0.032970065 0.2870201 0.33419114 -0.52230104 -334.95358 0 1537400 -334.95358 -334.95358 0.055564871 0.089773718 -0.29074108 0.36766198 -334.95358 0 1537500 -334.95358 -334.95358 0.015202196 0.013037992 0.017404442 0.015164153 -334.95358 0 1537600 -334.95358 -334.95358 7.469028e-05 -3.7088996e-05 0.00017382667 8.733317e-05 -334.95358 0 1537700 -334.95358 -334.95358 1.1357981e-06 -1.0222753e-05 7.7048096e-06 5.9253376e-06 -334.95358 0 1537800 -334.95358 -334.95358 3.6669042e-10 -6.070673e-09 3.1103184e-09 4.0604259e-09 -334.95358 0 1537861 -334.95358 -334.95358 3.120275e-09 -1.1821603e-08 1.4526194e-09 1.9729808e-08 -334.95358 0 Loop time of 23.1858 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 = -334.953117786 -334.953578699 -334.953578699 Force two-norm initial, final = 0.678257 3.05534e-11 Force max component initial, final = 0.499899 2.35439e-11 Final line search alpha, max atom move = 1 2.35439e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.267 | 21.267 | 21.267 | 0.0 | 91.73 Neigh | 0.48079 | 0.48079 | 0.48079 | 0.0 | 2.07 Comm | 0.38842 | 0.38842 | 0.38842 | 0.0 | 1.68 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.022207 | 0.022207 | 0.022207 | 0.0 | 0.10 Other | | 1.027 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45812 ave 45812 max 45812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45812 Ave neighs/atom = 394.931 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 : 1537861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537861 -334.91217 -334.91217 45.056297 -392.09143 297.04369 230.21663 -334.91217 0 1537900 -334.91276 -334.91276 -20.740139 6.2582538 -19.96711 -48.511561 -334.91276 0 1538000 -334.91279 -334.91279 1.466943 2.2678475 2.0161765 0.11680487 -334.91279 0 1538100 -334.91279 -334.91279 0.28773511 -0.56009054 0.86194429 0.56135156 -334.91279 0 1538200 -334.91279 -334.91279 -0.229729 -0.27079016 -0.49706769 0.078670834 -334.91279 0 1538300 -334.91279 -334.91279 -0.012831229 0.020198509 0.053808306 -0.1125005 -334.91279 0 1538400 -334.91279 -334.91279 -0.11954653 -0.13192763 -0.15172059 -0.074991382 -334.91279 0 1538500 -334.91279 -334.91279 0.030128697 -0.0010830879 0.0016386253 0.089830554 -334.91279 0 1538600 -334.91279 -334.91279 0.00018687877 -0.0013076462 0.0015053643 0.00036291822 -334.91279 0 1538700 -334.91279 -334.91279 2.0329566e-08 1.9270717e-08 3.529485e-08 6.4231308e-09 -334.91279 0 1538723 -334.91279 -334.91279 1.0920216e-08 1.2056629e-08 1.204297e-08 8.6610495e-09 -334.91279 0 Loop time of 24.6039 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 = -334.912168951 -334.912788408 -334.912788408 Force two-norm initial, final = 0.6543 3.51914e-11 Force max component initial, final = 0.467948 1.43955e-11 Final line search alpha, max atom move = 1 1.43955e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.635 | 22.635 | 22.635 | 0.0 | 92.00 Neigh | 0.29314 | 0.29314 | 0.29314 | 0.0 | 1.19 Comm | 0.42849 | 0.42849 | 0.42849 | 0.0 | 1.74 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0019176 | 0.0019176 | 0.0019176 | 0.0 | 0.01 Other | | 1.245 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45641 ave 45641 max 45641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45641 Ave neighs/atom = 393.457 Neighbor list builds = 41 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 : 1538723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538723 -334.86913 -334.86913 53.090393 -350.92074 262.03807 248.15385 -334.86913 0 1538800 -334.86974 -334.86974 21.637643 25.979672 20.280742 18.652515 -334.86974 0 1538900 -334.86975 -334.86975 -0.17777312 -0.91506537 -0.46127466 0.84302068 -334.86975 0 1539000 -334.86975 -334.86975 0.16285069 0.25467249 0.341368 -0.10748843 -334.86975 0 1539100 -334.86975 -334.86975 0.037718242 0.026756329 0.032980161 0.053418235 -334.86975 0 1539163 -334.86975 -334.86975 -0.0076369845 -0.0049571737 -0.018211201 0.00025742142 -334.86975 0 Loop time of 12.7766 on 1 procs for 440 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.869125827 -334.869753407 -334.869753407 Force two-norm initial, final = 0.608212 2.31929e-05 Force max component initial, final = 0.41884 2.17323e-05 Final line search alpha, max atom move = 1 2.17323e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.563 | 11.563 | 11.563 | 0.0 | 90.50 Neigh | 0.32649 | 0.32649 | 0.32649 | 0.0 | 2.56 Comm | 0.33032 | 0.33032 | 0.33032 | 0.0 | 2.59 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.01 Other | | 0.5555 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45663 ave 45663 max 45663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45663 Ave neighs/atom = 393.647 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 : 1539163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539163 -334.82943 -334.82943 51.0564 -308.17771 214.58399 246.76291 -334.82943 0 1539200 -334.82995 -334.82995 2.1819465 3.7695476 2.9113639 -0.13507192 -334.82995 0 1539300 -334.82996 -334.82996 -1.0966617 -2.0119065 -0.82359931 -0.45447932 -334.82996 0 1539400 -334.82996 -334.82996 -0.18682464 -0.29614308 0.68832461 -0.95265545 -334.82996 0 1539500 -334.82996 -334.82996 -0.046304691 0.048296711 -0.33260985 0.14539907 -334.82996 0 1539600 -334.82996 -334.82996 0.15280267 0.055736877 0.16869607 0.23397506 -334.82996 0 1539700 -334.82996 -334.82996 -0.00053420281 -0.002223335 0.0014542648 -0.00083353825 -334.82996 0 1539800 -334.82996 -334.82996 -1.4760757e-05 2.00659e-05 -2.4549159e-06 -6.1893255e-05 -334.82996 0 1539822 -334.82996 -334.82996 5.8274711e-05 7.9743926e-05 2.8030347e-05 6.7049859e-05 -334.82996 0 Loop time of 18.7153 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 = -334.829430644 -334.829964478 -334.829964478 Force two-norm initial, final = 0.543422 1.29008e-07 Force max component initial, final = 0.367851 9.52175e-08 Final line search alpha, max atom move = 1 9.52175e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.164 | 17.164 | 17.164 | 0.0 | 91.71 Neigh | 0.29884 | 0.29884 | 0.29884 | 0.0 | 1.60 Comm | 0.40278 | 0.40278 | 0.40278 | 0.0 | 2.15 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.021825 | 0.021825 | 0.021825 | 0.0 | 0.12 Other | | 0.8275 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45633 ave 45633 max 45633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45633 Ave neighs/atom = 393.388 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 : 1539822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539822 -334.79752 -334.79752 27.841009 -255.36561 154.25777 184.63087 -334.79752 0 1539900 -334.79785 -334.79785 1.8244345 8.3155166 -15.513528 12.671315 -334.79785 0 1540000 -334.79785 -334.79785 0.15716915 0.41094039 -0.080955187 0.14152225 -334.79785 0 1540100 -334.79785 -334.79785 -0.0012509314 -0.042180205 0.27485303 -0.23642562 -334.79785 0 1540200 -334.79785 -334.79785 0.012953791 0.059411626 0.034605607 -0.05515586 -334.79785 0 1540300 -334.79785 -334.79785 0.011106643 0.011430706 0.01429037 0.0075988543 -334.79785 0 1540400 -334.79785 -334.79785 4.9095401e-05 1.3684474e-05 1.4352161e-05 0.00011924957 -334.79785 0 1540417 -334.79785 -334.79785 6.527498e-06 -7.5734227e-06 -2.6912796e-06 2.9847196e-05 -334.79785 0 Loop time of 16.9223 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 = -334.797519525 -334.797850033 -334.797850033 Force two-norm initial, final = 0.424482 4.82746e-08 Force max component initial, final = 0.304834 3.56262e-08 Final line search alpha, max atom move = 1 3.56262e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.74 | 15.74 | 15.74 | 0.0 | 93.01 Neigh | 0.15953 | 0.15953 | 0.15953 | 0.0 | 0.94 Comm | 0.23341 | 0.23341 | 0.23341 | 0.0 | 1.38 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.02156 | 0.02156 | 0.02156 | 0.0 | 0.13 Other | | 0.7678 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45637 ave 45637 max 45637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45637 Ave neighs/atom = 393.422 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 : 1540417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540417 -334.77664 -334.77664 8.5461031 -171.38156 97.380155 99.639709 -334.77664 0 1540500 -334.77677 -334.77677 0.8011753 3.192294 0.55006148 -1.3388296 -334.77677 0 1540600 -334.77677 -334.77677 -0.12937603 -0.17852457 -0.12094416 -0.088659361 -334.77677 0 1540700 -334.77677 -334.77677 7.6403208e-05 0.0058976825 -0.03071962 0.025051147 -334.77677 0 1540800 -334.77677 -334.77677 0.038459826 0.049527163 0.019140306 0.046712011 -334.77677 0 1540900 -334.77677 -334.77677 1.1457863e-05 -0.00025758355 0.00028855479 3.4023468e-06 -334.77677 0 1540905 -334.77677 -334.77677 -2.4267131e-06 -5.7793178e-05 4.6873769e-05 3.6392694e-06 -334.77677 0 Loop time of 13.9665 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.776641482 -334.776768944 -334.776768944 Force two-norm initial, final = 0.267484 1.11544e-07 Force max component initial, final = 0.20459 6.90024e-08 Final line search alpha, max atom move = 1 6.90024e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.712 | 12.712 | 12.712 | 0.0 | 91.02 Neigh | 0.31681 | 0.31681 | 0.31681 | 0.0 | 2.27 Comm | 0.25454 | 0.25454 | 0.25454 | 0.0 | 1.82 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.01 Other | | 0.6819 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7475 ave 7475 max 7475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45649 ave 45649 max 45649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45649 Ave neighs/atom = 393.526 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 : 1540905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540905 -334.76865 -334.76865 2.2278586 -68.511537 32.4122 42.782912 -334.76865 0 1541000 -334.76868 -334.76868 0.54534105 1.6313689 0.79095681 -0.78630258 -334.76868 0 1541100 -334.76868 -334.76868 -0.062788598 -0.062161951 -0.053424742 -0.072779101 -334.76868 0 1541200 -334.76868 -334.76868 -0.00035857519 -0.014866463 0.062073926 -0.048283189 -334.76868 0 1541300 -334.76868 -334.76868 -0.0024982191 -0.00066358577 -0.0011194445 -0.005711627 -334.76868 0 1541400 -334.76868 -334.76868 1.4167046e-08 -8.0793262e-08 9.9128031e-08 2.4166369e-08 -334.76868 0 1541445 -334.76868 -334.76868 -8.1589272e-08 -5.5841431e-08 -1.1007773e-07 -7.8848656e-08 -334.76868 0 Loop time of 15.2919 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 = -334.768654015 -334.768678399 -334.768678399 Force two-norm initial, final = 0.105603 1.86875e-10 Force max component initial, final = 0.081788 1.31405e-10 Final line search alpha, max atom move = 1 1.31405e-10 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.834 | 13.834 | 13.834 | 0.0 | 90.47 Neigh | 0.09334 | 0.09334 | 0.09334 | 0.0 | 0.61 Comm | 0.26085 | 0.26085 | 0.26085 | 0.0 | 1.71 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.01 Other | | 1.102 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45669 ave 45669 max 45669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45669 Ave neighs/atom = 393.698 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 : 1541445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541445 -334.7741 -334.7741 -14.74686 27.766052 -24.315545 -47.691088 -334.7741 0 1541500 -334.77411 -334.77411 -0.37179413 0.73259779 -1.8860735 0.038093293 -334.77411 0 1541600 -334.77411 -334.77411 0.015245983 0.010442326 0.071246227 -0.035950605 -334.77411 0 1541700 -334.77411 -334.77411 0.026553261 0.10647159 0.0076361537 -0.034447963 -334.77411 0 1541800 -334.77411 -334.77411 0.0026449466 0.0023638161 0.0023241604 0.0032468635 -334.77411 0 1541834 -334.77411 -334.77411 1.4964874e-06 -1.4364608e-05 -2.5424631e-05 4.4278701e-05 -334.77411 0 Loop time of 11.0189 on 1 procs for 389 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 = -334.774098443 -334.774113679 -334.774113679 Force two-norm initial, final = 0.0735109 9.66291e-08 Force max component initial, final = 0.0569331 5.28599e-08 Final line search alpha, max atom move = 1 5.28599e-08 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.193 | 10.193 | 10.193 | 0.0 | 92.50 Neigh | 0.10581 | 0.10581 | 0.10581 | 0.0 | 0.96 Comm | 0.1708 | 0.1708 | 0.1708 | 0.0 | 1.55 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.01 Other | | 0.5487 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45673 ave 45673 max 45673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45673 Ave neighs/atom = 393.733 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 : 1541834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541834 -334.7925 -334.7925 -13.875907 135.58731 -84.718751 -92.496277 -334.7925 0 1541900 -334.7926 -334.7926 -0.17841685 0.14170294 0.28459783 -0.96155131 -334.7926 0 1542000 -334.79261 -334.79261 -0.21469399 0.095877839 -0.40541392 -0.33454589 -334.79261 0 1542100 -334.79261 -334.79261 0.15893534 0.1724786 0.095316358 0.20901107 -334.79261 0 1542200 -334.79261 -334.79261 0.022914104 0.014248764 -0.0032058022 0.057699349 -334.79261 0 1542300 -334.79261 -334.79261 -0.0054668148 0.016192992 -0.044511015 0.011917578 -334.79261 0 1542315 -334.79261 -334.79261 0.02920198 0.011530393 0.037267798 0.03880775 -334.79261 0 Loop time of 13.8525 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 = -334.792501352 -334.79260541 -334.79260541 Force two-norm initial, final = 0.224215 7.62031e-05 Force max component initial, final = 0.161859 4.63291e-05 Final line search alpha, max atom move = 1 4.63291e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.394 | 12.394 | 12.394 | 0.0 | 89.47 Neigh | 0.45961 | 0.45961 | 0.45961 | 0.0 | 3.32 Comm | 0.29985 | 0.29985 | 0.29985 | 0.0 | 2.16 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.01 Other | | 0.6974 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45705 ave 45705 max 45705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45705 Ave neighs/atom = 394.009 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542315 -334.82217 -334.82217 -29.592634 227.64025 -145.81487 -170.60329 -334.82217 0 1542400 -334.82246 -334.82246 -1.9755447 -6.2327796 -14.563209 14.869355 -334.82246 0 1542500 -334.82246 -334.82246 -0.066065107 -0.30268174 0.24527778 -0.14079135 -334.82246 0 1542600 -334.82246 -334.82246 -0.084897196 -0.017508738 0.050619982 -0.28780283 -334.82246 0 1542700 -334.82246 -334.82246 -0.017999867 -0.019486895 -0.0060051581 -0.028507547 -334.82246 0 1542800 -334.82246 -334.82246 8.2508207e-05 0.0012470011 -0.0023005195 0.0013010431 -334.82246 0 1542900 -334.82246 -334.82246 8.8727257e-07 4.3674588e-06 1.052649e-05 -1.2232131e-05 -334.82246 0 1543000 -334.82246 -334.82246 -3.5355703e-10 -1.7900927e-07 -2.7585239e-08 2.0553384e-07 -334.82246 0 1543100 -334.82246 -334.82246 2.3726752e-08 -2.6589904e-08 -3.4954001e-08 1.3272416e-07 -334.82246 0 1543164 -334.82246 -334.82246 -5.4723565e-09 -5.3969716e-09 -3.1783027e-09 -7.8417954e-09 -334.82246 0 Loop time of 24.2558 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 = -334.82217363 -334.822459606 -334.822459606 Force two-norm initial, final = 0.387015 1.3376e-11 Force max component initial, final = 0.271742 9.36164e-12 Final line search alpha, max atom move = 1 9.36164e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.561 | 22.561 | 22.561 | 0.0 | 93.01 Neigh | 0.24708 | 0.24708 | 0.24708 | 0.0 | 1.02 Comm | 0.4396 | 0.4396 | 0.4396 | 0.0 | 1.81 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.018279 | 0.018279 | 0.018279 | 0.0 | 0.08 Other | | 0.9889 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45717 ave 45717 max 45717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45717 Ave neighs/atom = 394.112 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 : 1543164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543164 -334.86018 -334.86018 -46.562013 295.82405 -204.93518 -230.57491 -334.86018 0 1543200 -334.86064 -334.86064 -1.3917956 -18.465721 10.871716 3.4186188 -334.86064 0 1543300 -334.86067 -334.86067 -1.7029384 1.3613005 -3.8194937 -2.6506219 -334.86067 0 1543400 -334.86067 -334.86067 -0.060820349 0.13634015 -0.088507794 -0.2302934 -334.86067 0 1543500 -334.86067 -334.86067 -0.046896303 -0.053551106 0.095083477 -0.18222128 -334.86067 0 1543581 -334.86067 -334.86067 0.00073754303 -0.0010184754 -0.0016024596 0.0048335641 -334.86067 0 Loop time of 12.2139 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.860183074 -334.860672182 -334.860672182 Force two-norm initial, final = 0.516868 1.10671e-05 Force max component initial, final = 0.35312 5.77022e-06 Final line search alpha, max atom move = 1 5.77022e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.905 | 10.905 | 10.905 | 0.0 | 89.28 Neigh | 0.64506 | 0.64506 | 0.64506 | 0.0 | 5.28 Comm | 0.27085 | 0.27085 | 0.27085 | 0.0 | 2.22 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.01 Other | | 0.3923 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45783 ave 45783 max 45783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45783 Ave neighs/atom = 394.681 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 : 1543581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543581 -334.90246 -334.90246 -42.975228 350.32213 -250.36886 -228.87896 -334.90246 0 1543600 -334.90298 -334.90298 12.941103 27.237308 11.974724 -0.38872117 -334.90298 0 1543700 -334.90305 -334.90305 1.7480418 1.9346803 0.5639286 2.7455165 -334.90305 0 1543800 -334.90305 -334.90305 -1.0741257 -0.59563869 -0.68202387 -1.9447147 -334.90305 0 1543900 -334.90305 -334.90305 0.22111913 0.24804953 0.074328369 0.34097949 -334.90305 0 1544000 -334.90305 -334.90305 -0.0052832741 -0.01515947 -0.012337392 0.01164704 -334.90305 0 1544100 -334.90305 -334.90305 -0.00054563908 -0.00059371807 -0.00040761795 -0.00063558121 -334.90305 0 1544192 -334.90305 -334.90305 -1.1204054e-05 -2.0198803e-06 -2.1244897e-05 -1.0347384e-05 -334.90305 0 Loop time of 17.7701 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 = -334.902461483 -334.903051896 -334.903051896 Force two-norm initial, final = 0.589128 1.99592e-07 Force max component initial, final = 0.418146 4.81373e-08 Final line search alpha, max atom move = 1 4.81373e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.073 | 16.073 | 16.073 | 0.0 | 90.45 Neigh | 0.49672 | 0.49672 | 0.49672 | 0.0 | 2.80 Comm | 0.24677 | 0.24677 | 0.24677 | 0.0 | 1.39 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.01 Other | | 0.9524 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45799 ave 45799 max 45799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45799 Ave neighs/atom = 394.819 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 : 1544192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544192 -334.9436 -334.9436 -53.536362 386.11084 -299.45449 -247.26544 -334.9436 0 1544200 -334.94405 -334.94405 -13.923107 -35.284298 -13.059387 6.5743657 -334.94405 0 1544300 -334.94423 -334.94423 0.80817445 5.6213877 -6.5811339 3.3842696 -334.94423 0 1544400 -334.94423 -334.94423 -1.4041266 -2.4315614 -0.27712837 -1.5036899 -334.94423 0 1544500 -334.94423 -334.94423 -0.044655168 -0.075180989 0.3845389 -0.44332342 -334.94423 0 1544600 -334.94423 -334.94423 0.020282658 0.024752079 0.014622047 0.021473847 -334.94423 0 1544700 -334.94423 -334.94423 0.00086662623 0.00059247138 0.001365787 0.00064162029 -334.94423 0 1544739 -334.94423 -334.94423 -0.00024225833 6.5680305e-05 0.0018851475 -0.0026776027 -334.94423 0 Loop time of 15.8968 on 1 procs for 547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.943600508 -334.944228694 -334.944228694 Force two-norm initial, final = 0.659612 3.93225e-06 Force max component initial, final = 0.460836 3.19609e-06 Final line search alpha, max atom move = 1 3.19609e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.549 | 14.549 | 14.549 | 0.0 | 91.52 Neigh | 0.34381 | 0.34381 | 0.34381 | 0.0 | 2.16 Comm | 0.20856 | 0.20856 | 0.20856 | 0.0 | 1.31 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.01 Other | | 0.7936 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45803 ave 45803 max 45803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45803 Ave neighs/atom = 394.853 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 : 1544739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544739 -334.97698 -334.97698 -48.760354 399.7122 -336.63571 -209.35755 -334.97698 0 1544800 -334.97747 -334.97747 1.1005656 1.5229539 0.042458253 1.7362846 -334.97747 0 1544900 -334.97748 -334.97748 0.19036003 -0.15420535 0.27515701 0.45012843 -334.97748 0 1545000 -334.97748 -334.97748 0.11571188 0.1602758 0.021137169 0.16572269 -334.97748 0 1545100 -334.97748 -334.97748 0.0016090425 0.001591426 0.0016183414 0.00161736 -334.97748 0 1545200 -334.97748 -334.97748 9.4187977e-08 -9.4244538e-08 7.3117991e-08 3.0369048e-07 -334.97748 0 1545288 -334.97748 -334.97748 4.7240823e-08 9.4926591e-08 7.5850151e-09 3.9210864e-08 -334.97748 0 Loop time of 15.8781 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 = -334.976977304 -334.977478889 -334.977478889 Force two-norm initial, final = 0.675769 1.23404e-10 Force max component initial, final = 0.477035 1.13237e-10 Final line search alpha, max atom move = 1 1.13237e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.416 | 14.416 | 14.416 | 0.0 | 90.79 Neigh | 0.37216 | 0.37216 | 0.37216 | 0.0 | 2.34 Comm | 0.37911 | 0.37911 | 0.37911 | 0.0 | 2.39 Output | 0.016832 | 0.016832 | 0.016832 | 0.0 | 0.11 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.01 Other | | 0.6928 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46043 ave 46043 max 46043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46043 Ave neighs/atom = 396.922 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 : 1545288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545288 -334.99556 -334.99556 -22.006467 396.35904 -352.33421 -110.04422 -334.99556 0 1545300 -334.99581 -334.99581 0.5191803 9.1979038 4.5218892 -12.162252 -334.99581 0 1545400 -334.99584 -334.99584 0.18004494 0.075040917 -0.12957479 0.59466869 -334.99584 0 1545500 -334.99584 -334.99584 0.82121973 0.72100307 1.2219881 0.52066798 -334.99584 0 1545600 -334.99584 -334.99584 -0.003158866 -0.019560222 0.017220629 -0.0071370054 -334.99584 0 1545682 -334.99584 -334.99584 5.4460602e-05 -0.00049267572 0.0004434 0.00021265752 -334.99584 0 Loop time of 11.194 on 1 procs for 394 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.995561698 -334.995839927 -334.995839927 Force two-norm initial, final = 0.647675 4.06174e-06 Force max component initial, final = 0.473002 8.77917e-07 Final line search alpha, max atom move = 1 8.77917e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.364 | 10.364 | 10.364 | 0.0 | 92.58 Neigh | 0.10402 | 0.10402 | 0.10402 | 0.0 | 0.93 Comm | 0.20468 | 0.20468 | 0.20468 | 0.0 | 1.83 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.01 Other | | 0.5205 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46051 ave 46051 max 46051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46051 Ave neighs/atom = 396.991 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 : 1545682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545682 -334.99262 -334.99262 7.3864461 361.03 -360.51534 21.644678 -334.99262 0 1545700 -334.99279 -334.99279 -1.5824309 -1.697098 -1.3364462 -1.7137485 -334.99279 0 1545800 -334.99279 -334.99279 -0.23651969 -0.36544981 -0.42380521 0.079695945 -334.99279 0 1545900 -334.99279 -334.99279 -0.17077981 -0.0054727459 -0.30542647 -0.20144021 -334.99279 0 1546000 -334.99279 -334.99279 -0.021121828 -0.052975329 0.016953493 -0.027343647 -334.99279 0 1546100 -334.99279 -334.99279 1.3252681e-06 2.7156523e-06 2.9884056e-06 -1.7282536e-06 -334.99279 0 1546131 -334.99279 -334.99279 -1.4347607e-06 -6.1913472e-06 -5.3904613e-06 7.2775265e-06 -334.99279 0 Loop time of 12.6566 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.992615155 -334.992788296 -334.992788296 Force two-norm initial, final = 0.609625 1.31668e-08 Force max component initial, final = 0.430829 8.68449e-09 Final line search alpha, max atom move = 1 8.68449e-09 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.739 | 11.739 | 11.739 | 0.0 | 92.75 Neigh | 0.049668 | 0.049668 | 0.049668 | 0.0 | 0.39 Comm | 0.15857 | 0.15857 | 0.15857 | 0.0 | 1.25 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.01 Other | | 0.7085 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46255 ave 46255 max 46255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46255 Ave neighs/atom = 398.75 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 : 1546131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546131 -334.96279 -334.96279 41.674851 292.98795 -357.84809 189.8847 -334.96279 0 1546200 -334.9632 -334.9632 -1.0685019 1.9482579 -8.2877845 3.1340209 -334.9632 0 1546300 -334.96321 -334.96321 -0.24437227 -1.7769406 0.15535782 0.88846602 -334.96321 0 1546400 -334.96321 -334.96321 -0.33689779 -0.40327473 -0.32539987 -0.28201877 -334.96321 0 1546500 -334.96321 -334.96321 0.016114569 0.39458286 0.19145885 -0.537698 -334.96321 0 1546600 -334.96321 -334.96321 -0.0016222224 -0.014428889 -0.0036259286 0.01318815 -334.96321 0 1546700 -334.96321 -334.96321 -0.0020222933 -0.0027062755 -0.0023304286 -0.0010301757 -334.96321 0 1546742 -334.96321 -334.96321 -4.8446267e-05 -6.8378767e-05 -5.9482732e-05 -1.7477302e-05 -334.96321 0 Loop time of 17.4097 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 = -334.962786587 -334.963207089 -334.963207089 Force two-norm initial, final = 0.60055 1.54315e-07 Force max component initial, final = 0.427036 8.15808e-08 Final line search alpha, max atom move = 1 8.15808e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.663 | 15.663 | 15.663 | 0.0 | 89.97 Neigh | 0.27228 | 0.27228 | 0.27228 | 0.0 | 1.56 Comm | 0.42419 | 0.42419 | 0.42419 | 0.0 | 2.44 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.042078 | 0.042078 | 0.042078 | 0.0 | 0.24 Other | | 1.008 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46259 ave 46259 max 46259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46259 Ave neighs/atom = 398.784 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 : 1546742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546742 -334.90339 -334.90339 72.954376 192.95397 -338.87183 364.78098 -334.90339 0 1546800 -334.90452 -334.90452 31.287784 31.861182 7.0516601 54.95051 -334.90452 0 1546900 -334.90454 -334.90454 -1.1508667 -0.61294534 -2.0140475 -0.82560718 -334.90454 0 1547000 -334.90454 -334.90454 0.6903976 1.4207663 0.27141164 0.37901488 -334.90454 0 1547100 -334.90454 -334.90454 -0.03104561 0.17879342 -0.28740804 0.015477797 -334.90454 0 1547200 -334.90454 -334.90454 -0.13583922 -0.20659949 0.090334182 -0.29125235 -334.90454 0 1547300 -334.90454 -334.90454 -0.0097800138 -0.08881027 -0.10840402 0.16787424 -334.90454 0 1547400 -334.90454 -334.90454 0.0024828279 0.047414464 -0.021063907 -0.018902073 -334.90454 0 1547500 -334.90454 -334.90454 -0.011382998 -0.068549073 -0.037033883 0.071433962 -334.90454 0 1547600 -334.90454 -334.90454 -1.7336028e-06 -4.1517459e-07 -1.2765804e-06 -3.5090533e-06 -334.90454 0 1547641 -334.90454 -334.90454 -6.1050114e-08 7.8872055e-08 -1.4277759e-08 -2.4774464e-07 -334.90454 0 Loop time of 25.6826 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 = -334.903393943 -334.904544861 -334.904544861 Force two-norm initial, final = 0.650963 3.65943e-09 Force max component initial, final = 0.435333 8.17187e-10 Final line search alpha, max atom move = 1 8.17187e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.158 | 23.158 | 23.158 | 0.0 | 90.17 Neigh | 0.50238 | 0.50238 | 0.50238 | 0.0 | 1.96 Comm | 0.49226 | 0.49226 | 0.49226 | 0.0 | 1.92 Output | 0.016751 | 0.016751 | 0.016751 | 0.0 | 0.07 Modify | 0.022424 | 0.022424 | 0.022424 | 0.0 | 0.09 Other | | 1.491 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46229 ave 46229 max 46229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46229 Ave neighs/atom = 398.526 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547641 -334.81527 -334.81527 110.85689 91.827853 -308.99406 549.73689 -334.81527 0 1547700 -334.81759 -334.81759 -1.3253802 -10.318186 -8.4929899 14.835036 -334.81759 0 1547800 -334.81765 -334.81765 -0.55005414 -2.6744707 -0.25819205 1.2825003 -334.81765 0 1547900 -334.81765 -334.81765 -0.16790375 0.28623634 -0.37234031 -0.41760729 -334.81765 0 1548000 -334.81765 -334.81765 -0.3112425 0.022498651 -0.55835298 -0.39787318 -334.81765 0 1548100 -334.81765 -334.81765 -0.004863617 0.012706907 -0.011511499 -0.015786259 -334.81765 0 1548171 -334.81765 -334.81765 -0.0019067049 -0.00086654915 -0.0012071472 -0.0036464184 -334.81765 0 Loop time of 15.5871 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 = -334.815266152 -334.817650686 -334.817650686 Force two-norm initial, final = 0.785985 6.2524e-06 Force max component initial, final = 0.656125 4.35125e-06 Final line search alpha, max atom move = 1 4.35125e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.751 | 13.751 | 13.751 | 0.0 | 88.22 Neigh | 0.65349 | 0.65349 | 0.65349 | 0.0 | 4.19 Comm | 0.28588 | 0.28588 | 0.28588 | 0.0 | 1.83 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.01 Other | | 0.8958 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46202 ave 46202 max 46202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46202 Ave neighs/atom = 398.293 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 : 1548171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548171 -334.70249 -334.70249 141.54389 -21.167018 -271.81237 717.61106 -334.70249 0 1548200 -334.70596 -334.70596 6.4253442 -8.8395819 52.73563 -24.620015 -334.70596 0 1548300 -334.70635 -334.70635 1.3990858 14.285533 -9.5524938 -0.53578172 -334.70635 0 1548400 -334.70636 -334.70636 0.49675692 0.63957607 0.2546945 0.59600017 -334.70636 0 1548500 -334.70636 -334.70636 -0.027367255 -0.10832526 0.14191654 -0.11569305 -334.70636 0 1548600 -334.70636 -334.70636 0.01599111 0.011215442 0.0080536418 0.028704246 -334.70636 0 1548700 -334.70636 -334.70636 4.1007449e-05 4.1381211e-05 3.6183864e-05 4.5457274e-05 -334.70636 0 1548800 -334.70636 -334.70636 -1.3837938e-07 -6.0361578e-08 -1.3865792e-07 -2.1611864e-07 -334.70636 0 1548900 -334.70636 -334.70636 -1.5403355e-08 -4.6055544e-08 6.2340517e-09 -6.3885727e-09 -334.70636 0 1548914 -334.70636 -334.70636 -1.1450938e-08 -1.9897479e-08 -8.7381176e-09 -5.717219e-09 -334.70636 0 Loop time of 21.6626 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 = -334.702494378 -334.706360319 -334.706360319 Force two-norm initial, final = 0.951468 2.96972e-11 Force max component initial, final = 0.856617 2.3758e-11 Final line search alpha, max atom move = 1 2.3758e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.905 | 19.905 | 19.905 | 0.0 | 91.89 Neigh | 0.6031 | 0.6031 | 0.6031 | 0.0 | 2.78 Comm | 0.43067 | 0.43067 | 0.43067 | 0.0 | 1.99 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.021996 | 0.021996 | 0.021996 | 0.0 | 0.10 Other | | 0.7012 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46174 ave 46174 max 46174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46174 Ave neighs/atom = 398.052 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 : 1548914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548914 -334.57166 -334.57166 159.82895 -129.48323 -227.49764 836.46771 -334.57166 0 1549000 -334.5768 -334.5768 -11.375365 -8.379213 -16.051471 -9.6954109 -334.5768 0 1549100 -334.57683 -334.57683 -3.9443056 -3.0324068 -2.7245427 -6.0759673 -334.57683 0 1549200 -334.57684 -334.57684 0.55893168 1.1252102 0.48160616 0.069978714 -334.57684 0 1549300 -334.57684 -334.57684 0.010819006 0.016049645 0.0057023135 0.010705058 -334.57684 0 1549400 -334.57684 -334.57684 5.8150717e-06 2.443235e-05 1.7472349e-05 -2.4459483e-05 -334.57684 0 1549500 -334.57684 -334.57684 6.2365947e-08 4.3582645e-07 -3.4874527e-07 1.0001666e-07 -334.57684 0 1549514 -334.57684 -334.57684 3.088971e-09 3.3020083e-09 7.8900825e-09 -1.9251778e-09 -334.57684 0 Loop time of 17.8311 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 = -334.571659396 -334.576835987 -334.576835987 Force two-norm initial, final = 1.08876 4.59809e-11 Force max component initial, final = 0.998694 9.45873e-12 Final line search alpha, max atom move = 1 9.45873e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.291 | 16.291 | 16.291 | 0.0 | 91.37 Neigh | 0.67436 | 0.67436 | 0.67436 | 0.0 | 3.78 Comm | 0.17968 | 0.17968 | 0.17968 | 0.0 | 1.01 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.01 Other | | 0.684 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46317 ave 46317 max 46317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46317 Ave neighs/atom = 399.284 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 : 1549514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549514 -334.43043 -334.43043 175.54409 -212.50744 -194.52438 933.66408 -334.43043 0 1549600 -334.4365 -334.4365 -2.9316294 0.65777489 0.4460351 -9.8986982 -334.4365 0 1549700 -334.43654 -334.43654 -0.75131801 -1.3312757 -2.4493775 1.5266992 -334.43654 0 1549800 -334.43654 -334.43654 0.69118599 1.5136439 0.58547751 -0.025563487 -334.43654 0 1549900 -334.43654 -334.43654 -0.01997338 0.031002551 0.026724661 -0.11764735 -334.43654 0 1550000 -334.43654 -334.43654 -0.0030526633 0.0063225416 -0.0019353489 -0.013545183 -334.43654 0 1550100 -334.43654 -334.43654 0.00025642545 0.0042307021 2.3717437e-05 -0.0034851432 -334.43654 0 1550200 -334.43654 -334.43654 0.0018256409 0.0037831569 0.0024542441 -0.00076047822 -334.43654 0 1550300 -334.43654 -334.43654 -1.6412353e-08 -1.3243356e-07 1.1854583e-07 -3.5349331e-08 -334.43654 0 1550400 -334.43654 -334.43654 1.2356874e-08 2.006611e-08 6.8869879e-09 1.0117525e-08 -334.43654 0 1550500 -334.43654 -334.43654 3.7290507e-09 2.3044365e-09 5.9133819e-09 2.9693338e-09 -334.43654 0 1550600 -334.43654 -334.43654 1.8417494e-09 2.1851279e-09 3.9885496e-09 -6.4842936e-10 -334.43654 0 1550603 -334.43654 -334.43654 4.7428943e-10 3.2964581e-10 1.5986102e-10 9.3336146e-10 -334.43654 0 Loop time of 31.4753 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 = -334.43042948 -334.436537587 -334.436537587 Force two-norm initial, final = 1.21234 1.57189e-12 Force max component initial, final = 1.11501 1.11435e-12 Final line search alpha, max atom move = 1 1.11435e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.894 | 28.894 | 28.894 | 0.0 | 91.80 Neigh | 0.5878 | 0.5878 | 0.5878 | 0.0 | 1.87 Comm | 0.61325 | 0.61325 | 0.61325 | 0.0 | 1.95 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.00 Modify | 0.018701 | 0.018701 | 0.018701 | 0.0 | 0.06 Other | | 1.361 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46308 ave 46308 max 46308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46308 Ave neighs/atom = 399.207 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 : 1550603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550603 -334.28615 -334.28615 190.77437 -257.41606 -155.38017 985.11933 -334.28615 0 1550700 -334.29264 -334.29264 4.4660798 12.008537 10.470412 -9.0807093 -334.29264 0 1550800 -334.29265 -334.29265 -1.0452272 -1.6279354 -0.69673707 -0.81100916 -334.29265 0 1550900 -334.29265 -334.29265 0.38263432 -0.45429864 0.63075564 0.97144596 -334.29265 0 1551000 -334.29265 -334.29265 0.1864623 0.13633612 0.26075976 0.16229101 -334.29265 0 1551100 -334.29265 -334.29265 9.6358651e-06 -0.00074160619 0.0001866138 0.00058389999 -334.29265 0 1551200 -334.29265 -334.29265 -9.9914692e-05 -0.00015370909 -6.9202037e-05 -7.6832946e-05 -334.29265 0 1551224 -334.29265 -334.29265 -2.0603205e-05 -5.998367e-05 4.9601817e-05 -5.1427761e-05 -334.29265 0 Loop time of 18.1761 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 = -334.286152617 -334.292651515 -334.292651515 Force two-norm initial, final = 1.27659 1.19147e-07 Force max component initial, final = 1.17677 7.16921e-08 Final line search alpha, max atom move = 1 7.16921e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.176 | 16.176 | 16.176 | 0.0 | 88.99 Neigh | 0.6706 | 0.6706 | 0.6706 | 0.0 | 3.69 Comm | 0.46065 | 0.46065 | 0.46065 | 0.0 | 2.53 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.02174 | 0.02174 | 0.02174 | 0.0 | 0.12 Other | | 0.8473 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46244 ave 46244 max 46244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46244 Ave neighs/atom = 398.655 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551224 -334.14569 -334.14569 189.66902 -294.18418 -123.4496 986.64083 -334.14569 0 1551300 -334.15184 -334.15184 8.2376207 23.523214 -21.490814 22.680463 -334.15184 0 1551400 -334.152 -334.152 2.6826253 0.034165773 3.3819796 4.6317305 -334.152 0 1551500 -334.152 -334.152 0.16265984 2.607353 -3.7211512 1.6017778 -334.152 0 1551600 -334.152 -334.152 0.33093507 0.878323 0.22519569 -0.11071349 -334.152 0 1551700 -334.152 -334.152 0.37802397 0.43282067 0.46646761 0.23478363 -334.152 0 1551800 -334.152 -334.152 0.098845596 0.079246824 0.11604688 0.10124308 -334.152 0 1551900 -334.152 -334.152 -0.034320111 0.11101837 -0.081301483 -0.13267722 -334.152 0 1551988 -334.152 -334.152 -0.00048517311 0.0018766833 -0.0049686428 0.0016364402 -334.152 0 Loop time of 22.3207 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.145692364 -334.151999195 -334.151999195 Force two-norm initial, final = 1.28367 8.35924e-06 Force max component initial, final = 1.17894 5.93879e-06 Final line search alpha, max atom move = 1 5.93879e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.1 | 20.1 | 20.1 | 0.0 | 90.05 Neigh | 0.73736 | 0.73736 | 0.73736 | 0.0 | 3.30 Comm | 0.42959 | 0.42959 | 0.42959 | 0.0 | 1.92 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0017567 | 0.0017567 | 0.0017567 | 0.0 | 0.01 Other | | 1.051 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46224 ave 46224 max 46224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46224 Ave neighs/atom = 398.483 Neighbor list builds = 93 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551988 -334.01453 -334.01453 196.03959 -293.13028 -86.51908 967.76812 -334.01453 0 1552000 -334.01904 -334.01904 173.59829 -20.00996 145.29298 395.51184 -334.01904 0 1552100 -334.02018 -334.02018 -4.5053828 -28.634332 9.5573648 5.5608188 -334.02018 0 1552200 -334.02021 -334.02021 0.2088927 -2.0509378 -0.1946431 2.872259 -334.02021 0 1552300 -334.02022 -334.02022 -0.33699196 -0.045900139 -2.1171625 1.1520867 -334.02022 0 1552400 -334.02022 -334.02022 -0.00031339312 -0.0036525331 -0.10649611 0.10920847 -334.02022 0 1552500 -334.02022 -334.02022 -0.02311638 -0.02560966 -0.029965797 -0.013773684 -334.02022 0 1552600 -334.02022 -334.02022 -0.0042619906 0.0025563831 -0.021995024 0.0066526688 -334.02022 0 1552684 -334.02022 -334.02022 0.0018353981 0.00015024994 0.0015129875 0.0038429569 -334.02022 0 Loop time of 20.6067 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 = -334.014530026 -334.020216644 -334.020216644 Force two-norm initial, final = 1.25386 5.10331e-06 Force max component initial, final = 1.15677 4.59268e-06 Final line search alpha, max atom move = 1 4.59268e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.315 | 18.315 | 18.315 | 0.0 | 88.88 Neigh | 0.94177 | 0.94177 | 0.94177 | 0.0 | 4.57 Comm | 0.38147 | 0.38147 | 0.38147 | 0.0 | 1.85 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 0.01 Other | | 0.9669 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46173 ave 46173 max 46173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46173 Ave neighs/atom = 398.043 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 : 1552684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552684 -333.89679 -333.89679 167.16948 -290.65468 -72.327013 864.49013 -333.89679 0 1552700 -333.90067 -333.90067 -85.232712 -45.345007 -242.63898 32.285852 -333.90067 0 1552800 -333.90135 -333.90135 0.10443795 -0.70397075 0.33277085 0.68451374 -333.90135 0 1552900 -333.90135 -333.90135 0.34695342 0.62356278 0.081773896 0.33552358 -333.90135 0 1553000 -333.90135 -333.90135 0.11005819 -0.079604419 0.22629046 0.18348854 -333.90135 0 1553100 -333.90135 -333.90135 -0.052994379 -0.07945333 -0.058432395 -0.021097413 -333.90135 0 1553181 -333.90135 -333.90135 0.0066435551 0.0038336353 0.0098185758 0.0062784541 -333.90135 0 Loop time of 14.5321 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 = -333.89679407 -333.901350287 -333.901350287 Force two-norm initial, final = 1.13076 1.47065e-05 Force max component initial, final = 1.03367 1.17427e-05 Final line search alpha, max atom move = 1 1.17427e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.802 | 12.802 | 12.802 | 0.0 | 88.10 Neigh | 0.59844 | 0.59844 | 0.59844 | 0.0 | 4.12 Comm | 0.20932 | 0.20932 | 0.20932 | 0.0 | 1.44 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.01 Other | | 0.9208 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46144 ave 46144 max 46144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46144 Ave neighs/atom = 397.793 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 : 1553181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553181 -333.79486 -333.79486 143.11728 -264.25892 -51.630907 745.24168 -333.79486 0 1553200 -333.79791 -333.79791 0.4944841 33.680956 -47.5302 15.332696 -333.79791 0 1553300 -333.79825 -333.79825 0.073233414 -2.0149254 1.640691 0.59393465 -333.79825 0 1553400 -333.79825 -333.79825 -0.52637894 0.16141094 0.0028244476 -1.7433722 -333.79825 0 1553500 -333.79825 -333.79825 -0.082920423 0.67902991 -0.57496123 -0.35282994 -333.79825 0 1553600 -333.79825 -333.79825 -1.7326347 -2.4038236 -0.58944252 -2.2046378 -333.79825 0 1553700 -333.79825 -333.79825 0.00038937876 -0.0057711183 0.003290204 0.0036490506 -333.79825 0 1553800 -333.79825 -333.79825 -2.8534794e-05 -8.0569906e-05 -7.1515004e-05 6.6480529e-05 -333.79825 0 1553893 -333.79825 -333.79825 -3.1852274e-07 -2.3212474e-07 -2.3171143e-07 -4.9173205e-07 -333.79825 0 Loop time of 20.7408 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 = -333.794862331 -333.798248956 -333.798248956 Force two-norm initial, final = 0.979607 2.07526e-09 Force max component initial, final = 0.891338 5.88059e-10 Final line search alpha, max atom move = 1 5.88059e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.652 | 18.652 | 18.652 | 0.0 | 89.93 Neigh | 0.61703 | 0.61703 | 0.61703 | 0.0 | 2.97 Comm | 0.41588 | 0.41588 | 0.41588 | 0.0 | 2.01 Output | 0.02066 | 0.02066 | 0.02066 | 0.0 | 0.10 Modify | 0.0016711 | 0.0016711 | 0.0016711 | 0.0 | 0.01 Other | | 1.034 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46133 ave 46133 max 46133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46133 Ave neighs/atom = 397.698 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 : 1553893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553893 -333.71092 -333.71092 124.25149 -223.15667 -31.349741 627.26088 -333.71092 0 1553900 -333.71253 -333.71253 98.951835 241.13757 145.63269 -89.914765 -333.71253 0 1554000 -333.71324 -333.71324 4.0256644 12.949493 0.84015743 -1.7126567 -333.71324 0 1554100 -333.71325 -333.71325 -1.0612313 -0.45092714 -0.69936143 -2.0334054 -333.71325 0 1554200 -333.71325 -333.71325 -0.0046629935 0.05745723 -0.083335534 0.011889324 -333.71325 0 1554300 -333.71325 -333.71325 -0.0638649 -0.086626563 -0.06631735 -0.038650787 -333.71325 0 1554385 -333.71325 -333.71325 0.00028814252 -0.00033868917 0.00027107318 0.00093204356 -333.71325 0 Loop time of 14.3474 on 1 procs for 492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.71091586 -333.713249326 -333.713249326 Force two-norm initial, final = 0.82321 1.80843e-06 Force max component initial, final = 0.750415 1.11494e-06 Final line search alpha, max atom move = 1 1.11494e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.913 | 12.913 | 12.913 | 0.0 | 90.00 Neigh | 0.38186 | 0.38186 | 0.38186 | 0.0 | 2.66 Comm | 0.24095 | 0.24095 | 0.24095 | 0.0 | 1.68 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.01 Other | | 0.81 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 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 : 1554385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554385 -333.64655 -333.64655 92.730807 -178.53872 -23.316052 480.04719 -333.64655 0 1554400 -333.64769 -333.64769 1.7529411 -0.68307606 -8.7630161 14.704915 -333.64769 0 1554500 -333.64792 -333.64792 -0.12362692 -0.029570026 -0.45671168 0.11540094 -333.64792 0 1554600 -333.64792 -333.64792 0.21614309 1.6223689 0.062669403 -1.0366091 -333.64792 0 1554700 -333.64792 -333.64792 0.48662629 0.14747805 0.64182076 0.67058006 -333.64792 0 1554800 -333.64792 -333.64792 -0.02546248 -0.0052857142 0.027507252 -0.098608977 -333.64792 0 1554900 -333.64792 -333.64792 0.029123407 0.028224301 0.014767084 0.044378836 -333.64792 0 1555000 -333.64792 -333.64792 -0.0014550492 -0.0014888532 -0.0024213829 -0.00045491145 -333.64792 0 1555100 -333.64792 -333.64792 0.00070584269 -0.00089856481 -0.0024071994 0.0054232923 -333.64792 0 1555102 -333.64792 -333.64792 0.00037133849 0.00043260468 0.00048527679 0.00019613399 -333.64792 0 Loop time of 20.5382 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 = -333.646548853 -333.647924328 -333.647924328 Force two-norm initial, final = 0.633195 1.23682e-06 Force max component initial, final = 0.574423 5.80751e-07 Final line search alpha, max atom move = 1 5.80751e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.58 | 18.58 | 18.58 | 0.0 | 90.46 Neigh | 0.3587 | 0.3587 | 0.3587 | 0.0 | 1.75 Comm | 0.37309 | 0.37309 | 0.37309 | 0.0 | 1.82 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.021918 | 0.021918 | 0.021918 | 0.0 | 0.11 Other | | 1.205 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 397.552 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555102 -333.60276 -333.60276 59.502674 -130.09642 -15.1226 323.72704 -333.60276 0 1555200 -333.6034 -333.6034 4.6460462 6.7786196 -2.7750014 9.9345205 -333.6034 0 1555300 -333.6034 -333.6034 0.50836641 0.37107653 0.23004761 0.9239751 -333.6034 0 1555400 -333.6034 -333.6034 -0.57270344 0.17734316 -0.81555752 -1.079896 -333.6034 0 1555500 -333.6034 -333.6034 -0.078299396 -0.092357923 -0.053558484 -0.088981781 -333.6034 0 1555600 -333.6034 -333.6034 -0.00090060837 0.00058325699 -0.00017397595 -0.0031111061 -333.6034 0 1555607 -333.6034 -333.6034 0.0053710797 0.0074940864 0.0029285109 0.0056906418 -333.6034 0 Loop time of 14.4926 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 = -333.602764713 -333.603403757 -333.603403757 Force two-norm initial, final = 0.431397 1.1851e-05 Force max component initial, final = 0.387437 8.97065e-06 Final line search alpha, max atom move = 1 8.97065e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.341 | 13.341 | 13.341 | 0.0 | 92.05 Neigh | 0.2488 | 0.2488 | 0.2488 | 0.0 | 1.72 Comm | 0.23225 | 0.23225 | 0.23225 | 0.0 | 1.60 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.01 Other | | 0.6693 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 397.552 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 : 1555607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555607 -333.58006 -333.58006 29.153261 -73.176624 -7.8094779 168.44589 -333.58006 0 1555700 -333.58024 -333.58024 0.11923262 2.5421935 -1.5995126 -0.58498304 -333.58024 0 1555800 -333.58025 -333.58025 0.60816745 -0.71600413 2.2758219 0.2646846 -333.58025 0 1555900 -333.58025 -333.58025 0.1894655 0.20224295 -0.24957262 0.61572615 -333.58025 0 1556000 -333.58025 -333.58025 -0.10721403 -0.20000311 0.01434348 -0.13598245 -333.58025 0 1556100 -333.58025 -333.58025 0.0028588069 -0.017514341 0.00027760765 0.025813154 -333.58025 0 1556200 -333.58025 -333.58025 0.00052342146 0.0012177013 0.00028846054 6.4102536e-05 -333.58025 0 1556300 -333.58025 -333.58025 -0.00018456207 -0.00013349402 -0.00015565302 -0.00026453916 -333.58025 0 1556380 -333.58025 -333.58025 -2.7706043e-08 -9.697642e-08 5.656623e-08 -4.2707939e-08 -333.58025 0 Loop time of 21.8041 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 = -333.580064813 -333.580246122 -333.580246122 Force two-norm initial, final = 0.227127 1.18969e-09 Force max component initial, final = 0.201618 2.68243e-10 Final line search alpha, max atom move = 1 2.68243e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.133 | 20.133 | 20.133 | 0.0 | 92.34 Neigh | 0.15213 | 0.15213 | 0.15213 | 0.0 | 0.70 Comm | 0.34995 | 0.34995 | 0.34995 | 0.0 | 1.60 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.00173 | 0.00173 | 0.00173 | 0.0 | 0.01 Other | | 1.167 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46104 ave 46104 max 46104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46104 Ave neighs/atom = 397.448 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 : 1556380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556380 -333.57874 -333.57874 -3.1297464 -10.320407 -1.2610131 2.1921806 -333.57874 0 1556400 -333.57876 -333.57876 -0.59747153 11.112265 -1.8833385 -11.021341 -333.57876 0 1556500 -333.57876 -333.57876 0.68386264 1.0511576 0.73724166 0.26318863 -333.57876 0 1556600 -333.57876 -333.57876 -0.25786888 -0.32359821 -0.46824445 0.01823601 -333.57876 0 1556700 -333.57876 -333.57876 -0.090507124 -0.060477517 -0.096372108 -0.11467175 -333.57876 0 1556800 -333.57876 -333.57876 -0.00089811962 -0.0054631136 -0.0072393081 0.010008063 -333.57876 0 1556900 -333.57876 -333.57876 -0.00045738039 0.00013792971 -0.0010005257 -0.00050954517 -333.57876 0 1556983 -333.57876 -333.57876 4.3873219e-05 0.00013574681 -3.2594093e-05 2.8466939e-05 -333.57876 0 Loop time of 16.9934 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 = -333.57874489 -333.578758866 -333.578758866 Force two-norm initial, final = 0.0196878 1.72923e-07 Force max component initial, final = 0.0123536 1.6249e-07 Final line search alpha, max atom move = 1 1.6249e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.571 | 15.571 | 15.571 | 0.0 | 91.63 Neigh | 0.13231 | 0.13231 | 0.13231 | 0.0 | 0.78 Comm | 0.40864 | 0.40864 | 0.40864 | 0.0 | 2.40 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.01 Other | | 0.8798 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 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 : 1556983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556983 -333.59884 -333.59884 -18.025072 62.21801 17.554177 -133.8474 -333.59884 0 1557000 -333.59895 -333.59895 -2.1341716 8.2466018 -17.444927 2.7958107 -333.59895 0 1557100 -333.59897 -333.59897 -0.14093452 -0.84228207 0.63711371 -0.21763522 -333.59897 0 1557200 -333.59897 -333.59897 -0.17047616 -0.36113983 0.36854718 -0.51883582 -333.59897 0 1557300 -333.59897 -333.59897 -0.00036763654 -0.026798745 0.059535883 -0.033840048 -333.59897 0 1557400 -333.59897 -333.59897 0.0053256196 -0.013114254 0.0046761337 0.024414979 -333.59897 0 1557500 -333.59897 -333.59897 0.00023953269 8.6560207e-05 0.000187823 0.00044421485 -333.59897 0 1557600 -333.59897 -333.59897 3.6440947e-07 2.1716016e-07 1.4450809e-07 7.3156015e-07 -333.59897 0 1557700 -333.59897 -333.59897 1.294241e-09 3.4189206e-09 4.174259e-09 -3.7104567e-09 -333.59897 0 1557782 -333.59897 -333.59897 -2.8264797e-09 -4.8415175e-11 -8.0936902e-11 -8.3500872e-09 -333.59897 0 Loop time of 22.5159 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 = -333.598842852 -333.598974676 -333.598974676 Force two-norm initial, final = 0.184482 1.27461e-11 Force max component initial, final = 0.160215 9.99534e-12 Final line search alpha, max atom move = 1 9.99534e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.674 | 20.674 | 20.674 | 0.0 | 91.82 Neigh | 0.27682 | 0.27682 | 0.27682 | 0.0 | 1.23 Comm | 0.40548 | 0.40548 | 0.40548 | 0.0 | 1.80 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0017488 | 0.0017488 | 0.0017488 | 0.0 | 0.01 Other | | 1.158 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46100 ave 46100 max 46100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46100 Ave neighs/atom = 397.414 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 : 1557782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557782 -333.64014 -333.64014 -59.734421 105.76946 20.057687 -305.03041 -333.64014 0 1557800 -333.6406 -333.6406 3.7508046 22.055649 -51.624807 40.821571 -333.6406 0 1557900 -333.6407 -333.6407 -12.974439 -1.8949114 -24.558071 -12.470336 -333.6407 0 1558000 -333.6407 -333.6407 -0.22300368 -0.87259449 -0.32359385 0.5271773 -333.6407 0 1558100 -333.6407 -333.6407 -0.67889734 -1.4863255 0.043612069 -0.59397858 -333.6407 0 1558200 -333.6407 -333.6407 -0.049494808 -0.057831256 -0.045871817 -0.04478135 -333.6407 0 1558300 -333.6407 -333.6407 -0.0017643977 -0.00023082824 -0.0078500736 0.0027877088 -333.6407 0 1558377 -333.6407 -333.6407 -0.0021934366 -0.0027373439 -0.0026383638 -0.0012046021 -333.6407 0 Loop time of 17.2425 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 = -333.640139306 -333.640701948 -333.640701948 Force two-norm initial, final = 0.39933 4.79954e-06 Force max component initial, final = 0.365108 3.27589e-06 Final line search alpha, max atom move = 1 3.27589e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.592 | 15.592 | 15.592 | 0.0 | 90.43 Neigh | 0.60293 | 0.60293 | 0.60293 | 0.0 | 3.50 Comm | 0.29102 | 0.29102 | 0.29102 | 0.0 | 1.69 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.021728 | 0.021728 | 0.021728 | 0.0 | 0.13 Other | | 0.7349 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46105 ave 46105 max 46105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46105 Ave neighs/atom = 397.457 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 : 1558377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558377 -333.70218 -333.70218 -84.908935 159.41253 28.510112 -442.64945 -333.70218 0 1558400 -333.70323 -333.70323 -0.98969625 -84.873958 -16.846758 98.751628 -333.70323 0 1558500 -333.7034 -333.7034 -1.6791029 -8.1939617 -4.4226879 7.5793409 -333.7034 0 1558600 -333.7034 -333.7034 0.35963982 0.22819089 0.34505851 0.50567006 -333.7034 0 1558700 -333.7034 -333.7034 -0.00015160147 0.00011220395 -0.00034377311 -0.00022323525 -333.7034 0 1558800 -333.7034 -333.7034 -1.7814908e-05 -0.00032357164 0.00023913759 3.0989322e-05 -333.7034 0 1558900 -333.7034 -333.7034 -1.4613815e-08 -1.9842391e-07 1.1006896e-07 4.4513503e-08 -333.7034 0 1558904 -333.7034 -333.7034 -2.5848014e-08 -7.3814621e-08 -6.1829141e-08 5.8099719e-08 -333.7034 0 Loop time of 15.392 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 = -333.702180467 -333.703403511 -333.703403511 Force two-norm initial, final = 0.582303 1.41853e-10 Force max component initial, final = 0.52977 8.83196e-11 Final line search alpha, max atom move = 1 8.83196e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.935 | 13.935 | 13.935 | 0.0 | 90.53 Neigh | 0.58846 | 0.58846 | 0.58846 | 0.0 | 3.82 Comm | 0.2652 | 0.2652 | 0.2652 | 0.0 | 1.72 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.01 Other | | 0.6018 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46102 ave 46102 max 46102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46102 Ave neighs/atom = 397.431 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558904 -333.78392 -333.78392 -111.46016 205.63987 34.988152 -575.00851 -333.78392 0 1559000 -333.78597 -333.78597 -5.0942981 -10.250163 -22.756462 17.723731 -333.78597 0 1559100 -333.78602 -333.78602 2.446967 5.0221166 0.29469237 2.0240919 -333.78602 0 1559200 -333.78602 -333.78602 -0.59924384 0.34265233 -2.934018 0.79363419 -333.78602 0 1559300 -333.78602 -333.78602 0.071809985 -0.0089168293 -0.12377418 0.34812096 -333.78602 0 1559400 -333.78602 -333.78602 -0.027897355 -0.0029442593 -0.006985399 -0.073762407 -333.78602 0 1559500 -333.78602 -333.78602 0.028645981 0.017284207 0.017963338 0.050690398 -333.78602 0 1559600 -333.78602 -333.78602 -0.010995022 -0.015711779 -0.0086501331 -0.0086231534 -333.78602 0 1559654 -333.78602 -333.78602 -4.8265297e-05 -0.00031076529 0.00022141423 -5.5444826e-05 -333.78602 0 Loop time of 22.2906 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 = -333.783922836 -333.786020942 -333.786020942 Force two-norm initial, final = 0.755776 3.8906e-06 Force max component initial, final = 0.688071 1.10841e-06 Final line search alpha, max atom move = 1 1.10841e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.761 | 19.761 | 19.761 | 0.0 | 88.65 Neigh | 0.97481 | 0.97481 | 0.97481 | 0.0 | 4.37 Comm | 0.45786 | 0.45786 | 0.45786 | 0.0 | 2.05 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.022046 | 0.022046 | 0.022046 | 0.0 | 0.10 Other | | 1.074 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46089 ave 46089 max 46089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46089 Ave neighs/atom = 397.319 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 : 1559654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559654 -333.88393 -333.88393 -121.78393 257.58569 55.300207 -678.23768 -333.88393 0 1559700 -333.88678 -333.88678 -2.8858842 23.60226 -7.7325073 -24.527406 -333.88678 0 1559800 -333.88699 -333.88699 -2.9363113 9.2076892 -19.498973 1.4823498 -333.88699 0 1559900 -333.88701 -333.88701 0.1779781 -2.6119965 1.4251065 1.7208244 -333.88701 0 1560000 -333.88701 -333.88701 -2.5470871 -3.2682819 -3.2871076 -1.0858717 -333.88701 0 1560100 -333.88701 -333.88701 0.17069978 -0.36073636 0.4596084 0.41322731 -333.88701 0 1560200 -333.88701 -333.88701 -0.56044886 -0.86736814 -0.69615272 -0.11782571 -333.88701 0 1560300 -333.88701 -333.88701 0.0019875699 -0.15023382 0.07584679 0.080349737 -333.88701 0 1560400 -333.88701 -333.88701 0.015570975 0.17010938 -0.038762774 -0.084633685 -333.88701 0 1560442 -333.88701 -333.88701 7.0481979e-05 0.0018522839 0.0027129166 -0.0043537546 -333.88701 0 Loop time of 23.3834 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 = -333.883933439 -333.887010766 -333.887010766 Force two-norm initial, final = 0.899627 6.83826e-06 Force max component initial, final = 0.811431 5.20938e-06 Final line search alpha, max atom move = 1 5.20938e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.896 | 20.896 | 20.896 | 0.0 | 89.36 Neigh | 1.0004 | 1.0004 | 1.0004 | 0.0 | 4.28 Comm | 0.33903 | 0.33903 | 0.33903 | 0.0 | 1.45 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.022314 | 0.022314 | 0.022314 | 0.0 | 0.10 Other | | 1.126 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46064 ave 46064 max 46064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46064 Ave neighs/atom = 397.103 Neighbor list builds = 131 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 : 1560442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560442 -334.00022 -334.00022 -142.93407 282.87245 70.636471 -782.31114 -334.00022 0 1560500 -334.00409 -334.00409 0.25641696 23.708491 -21.328239 -1.6110009 -334.00409 0 1560600 -334.00433 -334.00433 -3.4936447 -9.9631197 -0.34344946 -0.17436487 -334.00433 0 1560700 -334.00434 -334.00434 -1.9739018 0.25228733 -5.5443562 -0.62963667 -334.00434 0 1560800 -334.00434 -334.00434 0.055140596 0.047646399 0.36665949 -0.2488841 -334.00434 0 1560900 -334.00434 -334.00434 -0.0046264386 -0.009017263 0.0026905156 -0.0075525685 -334.00434 0 1560941 -334.00434 -334.00434 0.0019061317 0.01001404 0.0074822494 -0.011777894 -334.00434 0 Loop time of 14.991 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 = -334.000220378 -334.004338619 -334.004338619 Force two-norm initial, final = 1.03221 2.35985e-05 Force max component initial, final = 0.935718 1.40897e-05 Final line search alpha, max atom move = 1 1.40897e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.315 | 13.315 | 13.315 | 0.0 | 88.82 Neigh | 1.0244 | 1.0244 | 1.0244 | 0.0 | 6.83 Comm | 0.26783 | 0.26783 | 0.26783 | 0.0 | 1.79 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.021716 | 0.021716 | 0.021716 | 0.0 | 0.14 Other | | 0.3615 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46104 ave 46104 max 46104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46104 Ave neighs/atom = 397.448 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 : 1560941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560941 -334.12984 -334.12984 -166.63216 287.56858 82.448114 -869.91316 -334.12984 0 1561000 -334.1346 -334.1346 13.291947 29.808813 62.029013 -51.961986 -334.1346 0 1561100 -334.13498 -334.13498 3.7928592 -2.1145552 22.609634 -9.1165011 -334.13498 0 1561200 -334.135 -334.135 -0.85992036 -3.8260481 0.38332616 0.86296091 -334.135 0 1561300 -334.135 -334.135 -1.4220284 -1.8743464 -1.3964723 -0.99526648 -334.135 0 1561400 -334.135 -334.135 0.049220636 -0.025839321 0.1894502 -0.015948971 -334.135 0 1561500 -334.135 -334.135 -0.019250223 -0.021052839 -0.040539588 0.003841759 -334.135 0 1561600 -334.135 -334.135 7.4264905e-05 0.0013496394 -0.027467021 0.026340176 -334.135 0 1561618 -334.135 -334.135 -0.022646178 -0.0023716725 -0.042805958 -0.022760904 -334.135 0 Loop time of 20.4347 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 = -334.129844942 -334.134999578 -334.134999578 Force two-norm initial, final = 1.13725 6.35652e-05 Force max component initial, final = 1.04022 5.11734e-05 Final line search alpha, max atom move = 1 5.11734e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.445 | 17.445 | 17.445 | 0.0 | 85.37 Neigh | 1.3552 | 1.3552 | 1.3552 | 0.0 | 6.63 Comm | 0.60806 | 0.60806 | 0.60806 | 0.0 | 2.98 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.02189 | 0.02189 | 0.02189 | 0.0 | 0.11 Other | | 1.004 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46108 ave 46108 max 46108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46108 Ave neighs/atom = 397.483 Neighbor list builds = 154 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 : 1561618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561618 -334.26916 -334.26916 -178.54191 278.33816 108.35491 -922.3188 -334.26916 0 1561700 -334.27485 -334.27485 2.2914448 -0.71216739 6.1494529 1.4370488 -334.27485 0 1561800 -334.27503 -334.27503 -0.17653781 0.9606679 -0.90573487 -0.58454648 -334.27503 0 1561900 -334.27504 -334.27504 -0.84952276 -1.3272758 -2.0403042 0.81901172 -334.27504 0 1562000 -334.27504 -334.27504 -0.30938253 0.039963499 -0.58032137 -0.38778971 -334.27504 0 1562100 -334.27504 -334.27504 -0.052664553 -0.019609019 -0.036615996 -0.10176864 -334.27504 0 1562200 -334.27504 -334.27504 0.015463545 0.01881086 0.013282419 0.014297357 -334.27504 0 1562300 -334.27504 -334.27504 -0.00097715393 -0.0011925662 -0.0025349238 0.00079602818 -334.27504 0 1562400 -334.27504 -334.27504 7.4166512e-07 7.8055085e-06 -2.9895156e-06 -2.5909976e-06 -334.27504 0 1562498 -334.27504 -334.27504 9.9703114e-08 1.2161201e-07 8.699899e-08 9.0498341e-08 -334.27504 0 Loop time of 25.5184 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 = -334.269161773 -334.2750358 -334.2750358 Force two-norm initial, final = 1.19867 2.16068e-10 Force max component initial, final = 1.10255 1.45293e-10 Final line search alpha, max atom move = 1 1.45293e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.09 | 23.09 | 23.09 | 0.0 | 90.49 Neigh | 0.8336 | 0.8336 | 0.8336 | 0.0 | 3.27 Comm | 0.41154 | 0.41154 | 0.41154 | 0.0 | 1.61 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.042666 | 0.042666 | 0.042666 | 0.0 | 0.17 Other | | 1.14 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46140 ave 46140 max 46140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46140 Ave neighs/atom = 397.759 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 : 1562498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562498 -334.41288 -334.41288 -190.518 235.66793 133.17773 -940.39966 -334.41288 0 1562500 -334.41341 -334.41341 -186.48096 -270.36926 -247.89427 -41.179334 -334.41341 0 1562600 -334.41906 -334.41906 14.402174 13.289478 27.222206 2.694837 -334.41906 0 1562700 -334.41908 -334.41908 0.99328835 2.520545 -0.13601274 0.59533283 -334.41908 0 1562800 -334.41909 -334.41909 -3.1945906 -2.8964333 -5.786969 -0.90036966 -334.41909 0 1562900 -334.41909 -334.41909 -0.094184553 -0.19914944 0.16298081 -0.24638504 -334.41909 0 1563000 -334.41909 -334.41909 -0.049046695 -0.12208696 -0.041403556 0.016350427 -334.41909 0 1563100 -334.41909 -334.41909 0.0021105447 -0.011960548 -0.01261713 0.030909312 -334.41909 0 1563200 -334.41909 -334.41909 0.0049289006 0.0041930178 0.0051098982 0.0054837858 -334.41909 0 1563297 -334.41909 -334.41909 -2.8962813e-05 -0.0002238782 0.00025414256 -0.00011715279 -334.41909 0 Loop time of 23.5425 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.412882331 -334.419089536 -334.419089536 Force two-norm initial, final = 1.21062 4.2994e-07 Force max component initial, final = 1.12381 3.03615e-07 Final line search alpha, max atom move = 1 3.03615e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.907 | 20.907 | 20.907 | 0.0 | 88.80 Neigh | 1.0927 | 1.0927 | 1.0927 | 0.0 | 4.64 Comm | 0.46723 | 0.46723 | 0.46723 | 0.0 | 1.98 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.022147 | 0.022147 | 0.022147 | 0.0 | 0.09 Other | | 1.054 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46213 ave 46213 max 46213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46213 Ave neighs/atom = 398.388 Neighbor list builds = 111 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 : 1563297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563297 -334.5547 -334.5547 -174.19604 199.6853 166.9928 -889.26621 -334.5547 0 1563300 -334.55782 -334.55782 -389.29954 -1028.0545 -234.67514 94.831048 -334.55782 0 1563400 -334.56058 -334.56058 5.3849281 10.920872 3.8682577 1.3656546 -334.56058 0 1563500 -334.5606 -334.5606 -0.064622453 0.78937067 -0.768779 -0.21445903 -334.5606 0 1563600 -334.5606 -334.5606 -0.0084089246 0.11445849 -0.62497313 0.48528787 -334.5606 0 1563700 -334.5606 -334.5606 0.71042505 0.54277078 0.75487447 0.83362991 -334.5606 0 1563800 -334.5606 -334.5606 0.0035579261 0.003870952 -0.00026807181 0.007070898 -334.5606 0 1563819 -334.5606 -334.5606 -0.018470736 -0.012827088 -0.0049526246 -0.037632496 -334.5606 0 Loop time of 15.7466 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 = -334.55469771 -334.560598742 -334.560598742 Force two-norm initial, final = 1.14825 5.68489e-05 Force max component initial, final = 1.06237 4.49696e-05 Final line search alpha, max atom move = 1 4.49696e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.809 | 13.809 | 13.809 | 0.0 | 87.70 Neigh | 0.97538 | 0.97538 | 0.97538 | 0.0 | 6.19 Comm | 0.30211 | 0.30211 | 0.30211 | 0.0 | 1.92 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.01 Other | | 0.6583 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46197 ave 46197 max 46197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46197 Ave neighs/atom = 398.25 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563819 -334.68719 -334.68719 -159.72917 128.88906 205.55558 -813.63214 -334.68719 0 1563900 -334.69214 -334.69214 9.2298965 -11.187128 16.538203 22.338614 -334.69214 0 1564000 -334.69229 -334.69229 -3.0359042 1.550712 -3.2326102 -7.4258143 -334.69229 0 1564100 -334.69229 -334.69229 1.2213627 3.1414058 0.45429835 0.068383853 -334.69229 0 1564200 -334.6923 -334.6923 0.47752995 1.4879613 -0.096497584 0.04112612 -334.6923 0 1564300 -334.6923 -334.6923 0.22827425 0.21550771 0.22175326 0.24756179 -334.6923 0 1564400 -334.6923 -334.6923 -0.0009780533 -0.00094678767 -0.0010351126 -0.00095225962 -334.6923 0 1564500 -334.6923 -334.6923 9.4142868e-06 -5.1033737e-06 3.2770385e-05 5.7584905e-07 -334.6923 0 1564600 -334.6923 -334.6923 -1.123885e-07 -1.6394992e-07 -1.2974391e-07 -4.3471663e-08 -334.6923 0 1564644 -334.6923 -334.6923 -8.423596e-08 -4.4459066e-09 -4.8078084e-08 -2.0018389e-07 -334.6923 0 Loop time of 24.1485 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 = -334.687188783 -334.692295526 -334.692295526 Force two-norm initial, final = 1.05276 2.51835e-10 Force max component initial, final = 0.971737 2.39146e-10 Final line search alpha, max atom move = 1 2.39146e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.724 | 21.724 | 21.724 | 0.0 | 89.96 Neigh | 0.93933 | 0.93933 | 0.93933 | 0.0 | 3.89 Comm | 0.433 | 0.433 | 0.433 | 0.0 | 1.79 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.09 Other | | 1.03 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46010 ave 46010 max 46010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46010 Ave neighs/atom = 396.638 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 : 1564644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564644 -334.8029 -334.8029 -141.92456 31.403248 244.3562 -701.53313 -334.8029 0 1564700 -334.80655 -334.80655 -6.7328765 16.513851 -64.38917 27.67669 -334.80655 0 1564800 -334.80679 -334.80679 -9.0080864 -10.221277 -6.5957879 -10.207194 -334.80679 0 1564900 -334.80679 -334.80679 -2.176576 -2.2989698 -1.9307188 -2.3000394 -334.80679 0 1565000 -334.8068 -334.8068 0.23099617 -1.1577466 -1.3734021 3.2241372 -334.8068 0 1565100 -334.8068 -334.8068 0.21449191 0.16133205 0.049951172 0.43219252 -334.8068 0 1565200 -334.8068 -334.8068 0.030423909 0.011998537 0.05248549 0.026787701 -334.8068 0 1565300 -334.8068 -334.8068 0.0027634128 -0.024698087 0.020358709 0.012629616 -334.8068 0 1565314 -334.8068 -334.8068 -0.022161707 -0.018897744 -0.030376242 -0.017211137 -334.8068 0 Loop time of 19.8449 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 = -334.802899318 -334.806795484 -334.806795484 Force two-norm initial, final = 0.921266 4.81221e-05 Force max component initial, final = 0.837646 3.62563e-05 Final line search alpha, max atom move = 1 3.62563e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.211 | 17.211 | 17.211 | 0.0 | 86.73 Neigh | 0.98474 | 0.98474 | 0.98474 | 0.0 | 4.96 Comm | 0.43606 | 0.43606 | 0.43606 | 0.0 | 2.20 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.042265 | 0.042265 | 0.042265 | 0.0 | 0.21 Other | | 1.17 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46034 ave 46034 max 46034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46034 Ave neighs/atom = 396.845 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 : 1565314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565314 -334.89514 -334.89514 -116.80091 -74.858052 277.67772 -553.2224 -334.89514 0 1565400 -334.89758 -334.89758 -34.320841 -31.447799 -17.123275 -54.391449 -334.89758 0 1565500 -334.89764 -334.89764 0.49905267 -0.69262809 -0.29904882 2.4888349 -334.89764 0 1565600 -334.89765 -334.89765 0.2669729 0.29853584 -0.37296415 0.87534702 -334.89765 0 1565700 -334.89765 -334.89765 0.036873863 -0.014452039 0.094418025 0.030655602 -334.89765 0 1565800 -334.89765 -334.89765 0.057442375 0.13322872 0.067943704 -0.028845298 -334.89765 0 1565900 -334.89765 -334.89765 0.051991528 0.024315821 0.038897584 0.092761178 -334.89765 0 1566000 -334.89765 -334.89765 0.036345924 0.086691334 0.017614464 0.004731974 -334.89765 0 1566100 -334.89765 -334.89765 0.0010953867 -0.0090277321 0.02155426 -0.0092403681 -334.89765 0 1566200 -334.89765 -334.89765 5.2182846e-05 -0.00023504177 -0.0001569686 0.00054855891 -334.89765 0 1566300 -334.89765 -334.89765 1.93069e-05 2.434325e-05 1.776702e-05 1.5810431e-05 -334.89765 0 1566309 -334.89765 -334.89765 -0.00013399034 -0.00026730054 -1.3318865e-05 -0.00012135163 -334.89765 0 Loop time of 28.665 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 = -334.895141768 -334.897645543 -334.897645543 Force two-norm initial, final = 0.769715 3.54374e-07 Force max component initial, final = 0.660421 3.19054e-07 Final line search alpha, max atom move = 1 3.19054e-07 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.778 | 25.778 | 25.778 | 0.0 | 89.93 Neigh | 0.93738 | 0.93738 | 0.93738 | 0.0 | 3.27 Comm | 0.60119 | 0.60119 | 0.60119 | 0.0 | 2.10 Output | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.00 Modify | 0.0021508 | 0.0021508 | 0.0021508 | 0.0 | 0.01 Other | | 1.346 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46053 ave 46053 max 46053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46053 Ave neighs/atom = 397.009 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 : 1566309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566309 -334.95926 -334.95926 -72.873371 -166.44489 324.43384 -376.60907 -334.95926 0 1566400 -334.9605 -334.9605 6.900562 6.2423198 7.2100125 7.2493536 -334.9605 0 1566500 -334.96052 -334.96052 0.38028282 0.50289086 1.2646261 -0.62666845 -334.96052 0 1566600 -334.96052 -334.96052 -0.41786516 -0.67859748 -0.65541965 0.08042165 -334.96052 0 1566700 -334.96052 -334.96052 -0.035973204 0.092762441 -0.008607813 -0.19207424 -334.96052 0 1566800 -334.96052 -334.96052 -0.018484595 0.08947495 -0.086237556 -0.058691177 -334.96052 0 1566900 -334.96052 -334.96052 -0.0049517914 0.0078828575 -0.0026084492 -0.020129783 -334.96052 0 1566901 -334.96052 -334.96052 5.1153499e-05 -0.0013342319 0.0016563003 -0.00016860788 -334.96052 0 Loop time of 17.2499 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.959264945 -334.960517395 -334.960517395 Force two-norm initial, final = 0.640338 4.87633e-06 Force max component initial, final = 0.44951 1.97612e-06 Final line search alpha, max atom move = 1 1.97612e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.716 | 15.716 | 15.716 | 0.0 | 91.11 Neigh | 0.65401 | 0.65401 | 0.65401 | 0.0 | 3.79 Comm | 0.24923 | 0.24923 | 0.24923 | 0.0 | 1.44 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.01 Other | | 0.6295 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46082 ave 46082 max 46082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46082 Ave neighs/atom = 397.259 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 : 1566901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566901 -334.99374 -334.99374 -34.252595 -255.73291 350.4776 -197.50248 -334.99374 0 1567000 -334.99418 -334.99418 -0.25556294 2.1850238 -0.33376394 -2.6179487 -334.99418 0 1567100 -334.99419 -334.99419 0.47624673 1.2881749 0.52886562 -0.38830035 -334.99419 0 1567200 -334.99419 -334.99419 -0.12619455 0.048631942 -0.0250388 -0.40217679 -334.99419 0 1567300 -334.99419 -334.99419 -0.052933237 -0.036033041 -0.090330697 -0.032435972 -334.99419 0 1567400 -334.99419 -334.99419 -0.00022203827 -0.00043990437 -6.2218054e-05 -0.00016399238 -334.99419 0 1567500 -334.99419 -334.99419 -9.0439501e-06 3.1460225e-05 5.6186676e-05 -0.00011477875 -334.99419 0 1567600 -334.99419 -334.99419 -4.7445323e-07 -3.4707917e-07 -2.5639411e-06 1.4876606e-06 -334.99419 0 1567700 -334.99419 -334.99419 -1.4417939e-08 -2.985014e-08 -4.9600461e-09 -8.4436323e-09 -334.99419 0 1567800 -334.99419 -334.99419 -2.5679739e-09 -1.7867709e-09 -1.1736962e-09 -4.7434547e-09 -334.99419 0 1567806 -334.99419 -334.99419 -5.9648755e-09 -1.7528912e-09 -9.3880759e-09 -6.7536594e-09 -334.99419 0 Loop time of 26.1276 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 = -334.993735748 -334.994190636 -334.994190636 Force two-norm initial, final = 0.57373 1.85988e-11 Force max component initial, final = 0.418279 1.11999e-11 Final line search alpha, max atom move = 1 1.11999e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.507 | 23.507 | 23.507 | 0.0 | 89.97 Neigh | 0.95058 | 0.95058 | 0.95058 | 0.0 | 3.64 Comm | 0.46441 | 0.46441 | 0.46441 | 0.0 | 1.78 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.0019751 | 0.0019751 | 0.0019751 | 0.0 | 0.01 Other | | 1.203 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46098 ave 46098 max 46098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46098 Ave neighs/atom = 397.397 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 : 1567806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567806 -335.00049 -335.00049 -4.4317273 -339.45819 361.71335 -35.550337 -335.00049 0 1567900 -335.00066 -335.00066 1.3055645 -1.5334739 3.0382321 2.4119351 -335.00066 0 1568000 -335.00066 -335.00066 0.69542359 1.7216697 1.0288702 -0.66426911 -335.00066 0 1568100 -335.00066 -335.00066 -0.42550688 -0.58756104 -1.257938 0.56897843 -335.00066 0 1568200 -335.00066 -335.00066 -0.0014792305 -0.014871435 0.014863089 -0.0044293449 -335.00066 0 1568300 -335.00066 -335.00066 -0.00017984561 -9.5449995e-05 -0.00019340439 -0.00025068244 -335.00066 0 1568400 -335.00066 -335.00066 -1.7992628e-06 1.7147902e-08 2.0843322e-06 -7.4992684e-06 -335.00066 0 1568500 -335.00066 -335.00066 -1.6818183e-09 5.146666e-09 -1.6388101e-08 6.1959805e-09 -335.00066 0 1568551 -335.00066 -335.00066 2.5857285e-09 3.6172895e-09 3.1003346e-09 1.0395614e-09 -335.00066 0 Loop time of 20.7527 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 = -335.000487736 -335.000660798 -335.000660798 Force two-norm initial, final = 0.593857 9.25361e-12 Force max component initial, final = 0.431668 4.31832e-12 Final line search alpha, max atom move = 1 4.31832e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.332 | 19.332 | 19.332 | 0.0 | 93.16 Neigh | 0.17857 | 0.17857 | 0.17857 | 0.0 | 0.86 Comm | 0.25642 | 0.25642 | 0.25642 | 0.0 | 1.24 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0015998 | 0.0015998 | 0.0015998 | 0.0 | 0.01 Other | | 0.9835 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45868 ave 45868 max 45868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45868 Ave neighs/atom = 395.414 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568551 -334.98444 -334.98444 13.183165 -400.60903 346.62767 93.530857 -334.98444 0 1568600 -334.98468 -334.98468 3.6166646 8.5327802 -3.1683403 5.4855537 -334.98468 0 1568700 -334.98468 -334.98468 0.041220297 1.6630974 -0.58874326 -0.95069328 -334.98468 0 1568800 -334.98468 -334.98468 -0.062641871 -0.056763356 -0.11205617 -0.019106086 -334.98468 0 1568898 -334.98468 -334.98468 -0.0076340982 -0.0035327127 -0.0084608325 -0.010908749 -334.98468 0 Loop time of 9.90646 on 1 procs for 347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.984436222 -334.984683951 -334.984683951 Force two-norm initial, final = 0.643036 1.70509e-05 Force max component initial, final = 0.478083 1.30178e-05 Final line search alpha, max atom move = 1 1.30178e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.116 | 9.116 | 9.116 | 0.0 | 92.02 Neigh | 0.099831 | 0.099831 | 0.099831 | 0.0 | 1.01 Comm | 0.15236 | 0.15236 | 0.15236 | 0.0 | 1.54 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.01 Other | | 0.5374 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45858 ave 45858 max 45858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45858 Ave neighs/atom = 395.328 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 : 1568898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568898 -334.99884 -334.99884 -14.069635 2.8932586 38.500644 -83.602806 -334.99884 0 1568900 -334.99885 -334.99885 -21.12348 -22.637557 -32.767043 -7.9658408 -334.99885 0 1569000 -334.9989 -334.9989 0.35290044 3.6251018 -2.6896683 0.1232679 -334.9989 0 1569100 -334.9989 -334.9989 0.09844139 -0.10204429 -0.32800568 0.72537414 -334.9989 0 1569200 -334.9989 -334.9989 0.092627074 0.16612806 -0.16046605 0.27221921 -334.9989 0 1569300 -334.9989 -334.9989 -0.131374 -0.025242778 -0.17501941 -0.19385981 -334.9989 0 1569400 -334.9989 -334.9989 -0.00011545897 -8.6949598e-06 -0.00092052906 0.00058284712 -334.9989 0 1569417 -334.9989 -334.9989 0.00021960508 0.00017398725 0.00030524922 0.00017957877 -334.9989 0 Loop time of 14.7265 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 = -334.998843206 -334.998903099 -334.998903099 Force two-norm initial, final = 0.114105 4.74311e-07 Force max component initial, final = 0.0997725 3.64266e-07 Final line search alpha, max atom move = 1 3.64266e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.517 | 13.517 | 13.517 | 0.0 | 91.78 Neigh | 0.24794 | 0.24794 | 0.24794 | 0.0 | 1.68 Comm | 0.33774 | 0.33774 | 0.33774 | 0.0 | 2.29 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.01 Other | | 0.6228 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45866 ave 45866 max 45866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45866 Ave neighs/atom = 395.397 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 : 1569417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569417 -334.96851 -334.96851 31.161513 -425.2738 340.6453 178.11304 -334.96851 0 1569500 -334.96894 -334.96894 2.4808999 4.2884845 2.203427 0.95078838 -334.96894 0 1569600 -334.96895 -334.96895 0.056364957 -0.17521377 -0.14604315 0.49035179 -334.96895 0 1569700 -334.96895 -334.96895 -0.039528761 0.25686915 -0.12725055 -0.24820488 -334.96895 0 1569800 -334.96895 -334.96895 -0.01681521 -0.038516496 0.0043404717 -0.016269605 -334.96895 0 1569900 -334.96895 -334.96895 -1.6305072e-05 -0.00018535423 4.3869674e-05 9.2569342e-05 -334.96895 0 1570000 -334.96895 -334.96895 3.8091956e-05 8.7308873e-05 8.8230327e-05 -6.1263332e-05 -334.96895 0 1570100 -334.96895 -334.96895 3.7240186e-07 -5.1637468e-06 -9.4308496e-06 1.5711802e-05 -334.96895 0 1570115 -334.96895 -334.96895 -1.3025785e-07 2.709677e-06 -5.3045762e-06 2.2041257e-06 -334.96895 0 Loop time of 19.8792 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 = -334.9685145 -334.968947102 -334.968947102 Force two-norm initial, final = 0.687258 7.60582e-09 Force max component initial, final = 0.507517 6.32855e-09 Final line search alpha, max atom move = 1 6.32855e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.525 | 18.525 | 18.525 | 0.0 | 93.19 Neigh | 0.27634 | 0.27634 | 0.27634 | 0.0 | 1.39 Comm | 0.30899 | 0.30899 | 0.30899 | 0.0 | 1.55 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0015113 | 0.0015113 | 0.0015113 | 0.0 | 0.01 Other | | 0.7669 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45648 ave 45648 max 45648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45648 Ave neighs/atom = 393.517 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 : 1570115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570115 -334.9291 -334.9291 46.600774 -394.03795 311.60279 222.23748 -334.9291 0 1570200 -334.92967 -334.92967 0.10406059 2.2072994 1.5871455 -3.4822632 -334.92967 0 1570300 -334.92968 -334.92968 0.2286318 -0.56769235 -0.6135512 1.8671389 -334.92968 0 1570400 -334.92968 -334.92968 -0.071252226 0.055137077 -0.14831893 -0.12057483 -334.92968 0 1570500 -334.92968 -334.92968 0.0095906585 0.011326242 0.0071047856 0.010340948 -334.92968 0 1570534 -334.92968 -334.92968 0.0024654013 0.0034835593 0.0012842273 0.0026284174 -334.92968 0 Loop time of 12.3296 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 = -334.929097784 -334.92967865 -334.92967865 Force two-norm initial, final = 0.661178 5.58907e-06 Force max component initial, final = 0.470259 4.15926e-06 Final line search alpha, max atom move = 1 4.15926e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.373 | 11.373 | 11.373 | 0.0 | 92.24 Neigh | 0.27512 | 0.27512 | 0.27512 | 0.0 | 2.23 Comm | 0.1491 | 0.1491 | 0.1491 | 0.0 | 1.21 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.01 Other | | 0.5315 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45645 ave 45645 max 45645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45645 Ave neighs/atom = 393.491 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 : 1570534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570534 -334.88733 -334.88733 53.219421 -352.8372 271.22114 241.27432 -334.88733 0 1570600 -334.88792 -334.88792 0.92046994 0.85095922 0.51118723 1.3992634 -334.88792 0 1570700 -334.88793 -334.88793 0.028121713 0.16072817 -0.16761342 0.091250397 -334.88793 0 1570800 -334.88793 -334.88793 0.25725574 -0.32052181 0.35562981 0.73665923 -334.88793 0 1570900 -334.88793 -334.88793 0.61193104 0.77060123 0.94335952 0.12183238 -334.88793 0 1571000 -334.88793 -334.88793 0.00076931697 0.0010100691 -0.00089633422 0.0021942161 -334.88793 0 1571100 -334.88793 -334.88793 -0.00016458758 -0.00017346229 -0.00033732101 1.702055e-05 -334.88793 0 1571182 -334.88793 -334.88793 1.007456e-06 1.1556762e-06 1.1307161e-06 7.3597577e-07 -334.88793 0 Loop time of 18.6476 on 1 procs for 648 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.887327588 -334.887929815 -334.887929815 Force two-norm initial, final = 0.611109 2.68643e-09 Force max component initial, final = 0.421119 1.37987e-09 Final line search alpha, max atom move = 1 1.37987e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.478 | 17.478 | 17.478 | 0.0 | 93.73 Neigh | 0.36666 | 0.36666 | 0.36666 | 0.0 | 1.97 Comm | 0.17213 | 0.17213 | 0.17213 | 0.0 | 0.92 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.01 Other | | 0.6293 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45651 ave 45651 max 45651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45651 Ave neighs/atom = 393.543 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 : 1571182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571182 -334.84865 -334.84865 49.857644 -308.77405 218.92729 239.41969 -334.84865 0 1571200 -334.84911 -334.84911 7.6696151 1.6733529 12.981926 8.3535669 -334.84911 0 1571300 -334.84915 -334.84915 0.82692863 1.1639357 -0.52436445 1.8412147 -334.84915 0 1571400 -334.84916 -334.84916 -5.172821 -4.666408 -3.1228574 -7.7291975 -334.84916 0 1571500 -334.84916 -334.84916 -0.0521618 0.034405042 -0.057143811 -0.13374663 -334.84916 0 1571600 -334.84916 -334.84916 0.00036217465 0.0056535428 0.0014959248 -0.0060629436 -334.84916 0 1571690 -334.84916 -334.84916 2.1483149e-08 -3.0860619e-07 3.1650361e-07 5.6552037e-08 -334.84916 0 Loop time of 14.5234 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 = -334.848648064 -334.849157859 -334.849157859 Force two-norm initial, final = 0.541273 1.60536e-09 Force max component initial, final = 0.368555 4.60141e-10 Final line search alpha, max atom move = 1 4.60141e-10 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.545 | 13.545 | 13.545 | 0.0 | 93.27 Neigh | 0.20589 | 0.20589 | 0.20589 | 0.0 | 1.42 Comm | 0.21543 | 0.21543 | 0.21543 | 0.0 | 1.48 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 0.01 Other | | 0.5553 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45637 ave 45637 max 45637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45637 Ave neighs/atom = 393.422 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571690 -334.81754 -334.81754 25.170181 -252.80058 158.82184 169.48928 -334.81754 0 1571700 -334.81778 -334.81778 -7.0551537 -13.227133 7.2114687 -15.149797 -334.81778 0 1571800 -334.81784 -334.81784 -3.5093693 0.32099229 -7.0484338 -3.8006663 -334.81784 0 1571900 -334.81784 -334.81784 0.38803964 0.72343958 -0.10237263 0.54305198 -334.81784 0 1572000 -334.81784 -334.81784 0.052256147 -0.39946752 -0.019023635 0.57525959 -334.81784 0 1572100 -334.81784 -334.81784 0.05842132 -0.015538404 0.076973799 0.11382856 -334.81784 0 1572200 -334.81784 -334.81784 0.0028018081 -0.0030061811 0.0042928521 0.0071187532 -334.81784 0 1572300 -334.81784 -334.81784 4.6195627e-05 -0.0002702526 0.000149547 0.00025929248 -334.81784 0 1572400 -334.81784 -334.81784 -3.6099072e-06 -3.4517937e-06 -3.5839803e-06 -3.7939476e-06 -334.81784 0 1572472 -334.81784 -334.81784 -5.020209e-08 3.236481e-08 -3.7029282e-07 1.8732174e-07 -334.81784 0 Loop time of 22.4242 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 = -334.817536259 -334.817840464 -334.817840464 Force two-norm initial, final = 0.415277 5.00117e-10 Force max component initial, final = 0.301765 4.41969e-10 Final line search alpha, max atom move = 1 4.41969e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.597 | 20.597 | 20.597 | 0.0 | 91.85 Neigh | 0.46363 | 0.46363 | 0.46363 | 0.0 | 2.07 Comm | 0.37475 | 0.37475 | 0.37475 | 0.0 | 1.67 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 0.01 Other | | 0.9867 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45645 ave 45645 max 45645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45645 Ave neighs/atom = 393.491 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 : 1572472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572472 -334.79729 -334.79729 -0.86998009 -183.05336 86.869844 93.573576 -334.79729 0 1572500 -334.7974 -334.7974 -0.72015214 17.939575 -17.253868 -2.8461636 -334.7974 0 1572600 -334.7974 -334.7974 -1.2427388 -0.17416452 -1.6001144 -1.9539373 -334.7974 0 1572700 -334.79741 -334.79741 -0.43822296 -0.69062755 -0.16859361 -0.45544772 -334.79741 0 1572800 -334.79741 -334.79741 -0.023063107 -0.013833196 -0.067575924 0.012219798 -334.79741 0 1572900 -334.79741 -334.79741 -0.0068858526 -0.0095616951 -0.005552076 -0.0055437867 -334.79741 0 1573000 -334.79741 -334.79741 -0.00018127735 -0.00015385948 -0.00017963075 -0.00021034181 -334.79741 0 1573100 -334.79741 -334.79741 -1.6323225e-05 2.5967942e-05 -3.797393e-05 -3.6963687e-05 -334.79741 0 1573200 -334.79741 -334.79741 1.5737798e-08 -1.4602148e-07 -6.1356083e-08 2.5459095e-07 -334.79741 0 1573209 -334.79741 -334.79741 -2.780481e-08 -5.0798953e-08 8.9029067e-09 -4.1518383e-08 -334.79741 0 Loop time of 20.8592 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 = -334.797285061 -334.797405218 -334.797405218 Force two-norm initial, final = 0.269931 5.02758e-10 Force max component initial, final = 0.218517 1.19811e-10 Final line search alpha, max atom move = 1 1.19811e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.477 | 19.477 | 19.477 | 0.0 | 93.37 Neigh | 0.17874 | 0.17874 | 0.17874 | 0.0 | 0.86 Comm | 0.35489 | 0.35489 | 0.35489 | 0.0 | 1.70 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.00 Modify | 0.021982 | 0.021982 | 0.021982 | 0.0 | 0.11 Other | | 0.8262 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45637 ave 45637 max 45637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45637 Ave neighs/atom = 393.422 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 : 1573209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573209 -334.78975 -334.78975 5.0768863 -56.921156 26.282031 45.869784 -334.78975 0 1573300 -334.78977 -334.78977 0.58476321 -0.22382018 0.63752224 1.3405876 -334.78977 0 1573400 -334.78977 -334.78977 0.34090097 0.18599296 0.64911341 0.18759656 -334.78977 0 1573500 -334.78977 -334.78977 -0.12018892 0.041882879 -0.2529088 -0.14954083 -334.78977 0 1573600 -334.78977 -334.78977 0.0020246301 0.0079631495 0.017044495 -0.018933754 -334.78977 0 1573700 -334.78977 -334.78977 -3.1992381e-06 -2.7958525e-06 -1.9288415e-06 -4.8730202e-06 -334.78977 0 1573800 -334.78977 -334.78977 -1.6699875e-08 -2.7274367e-08 -1.8979403e-08 -3.8458537e-09 -334.78977 0 1573832 -334.78977 -334.78977 -1.7380463e-08 2.9283327e-09 -3.913064e-08 -1.5939081e-08 -334.78977 0 Loop time of 17.6058 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 = -334.789745939 -334.789767918 -334.789767918 Force two-norm initial, final = 0.0944695 5.10216e-11 Force max component initial, final = 0.0679491 4.67111e-11 Final line search alpha, max atom move = 1 4.67111e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.114 | 16.114 | 16.114 | 0.0 | 91.53 Neigh | 0.10233 | 0.10233 | 0.10233 | 0.0 | 0.58 Comm | 0.45507 | 0.45507 | 0.45507 | 0.0 | 2.58 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0013216 | 0.0013216 | 0.0013216 | 0.0 | 0.01 Other | | 0.9328 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45681 ave 45681 max 45681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45681 Ave neighs/atom = 393.802 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 : 1573832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573832 -334.79539 -334.79539 -18.416281 30.281862 -34.242538 -51.288169 -334.79539 0 1573900 -334.79541 -334.79541 -0.93602808 -1.222424 0.17270109 -1.7583613 -334.79541 0 1574000 -334.79541 -334.79541 -0.013128573 0.017076877 -0.041803726 -0.014658871 -334.79541 0 1574100 -334.79541 -334.79541 0.0025157803 0.0082302948 -0.010901099 0.010218145 -334.79541 0 1574200 -334.79541 -334.79541 0.0014951651 -0.001843689 0.0016843443 0.0046448399 -334.79541 0 1574209 -334.79541 -334.79541 -2.2726517e-05 -1.5597695e-05 -2.6754468e-05 -2.5827389e-05 -334.79541 0 Loop time of 10.697 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.795393655 -334.795410542 -334.795410542 Force two-norm initial, final = 0.0834238 5.68088e-07 Force max component initial, final = 0.0612253 1.28426e-07 Final line search alpha, max atom move = 1 1.28426e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7305 | 9.7305 | 9.7305 | 0.0 | 90.96 Neigh | 0.10184 | 0.10184 | 0.10184 | 0.0 | 0.95 Comm | 0.2444 | 0.2444 | 0.2444 | 0.0 | 2.28 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.01 Other | | 0.6193 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45661 ave 45661 max 45661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45661 Ave neighs/atom = 393.629 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 : 1574209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574209 -334.81374 -334.81374 -15.46516 141.15561 -86.701978 -100.84911 -334.81374 0 1574300 -334.81384 -334.81384 -0.70998621 -1.0477558 -0.83820799 -0.24399488 -334.81384 0 1574400 -334.81385 -334.81385 -0.5530533 -0.42938967 -0.23800794 -0.99176229 -334.81385 0 1574500 -334.81385 -334.81385 0.026509924 -0.21061369 -0.13703231 0.42717577 -334.81385 0 1574554 -334.81385 -334.81385 -0.033481782 -0.041779124 -0.047696832 -0.01096939 -334.81385 0 Loop time of 10.1523 on 1 procs for 345 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.813736049 -334.813846401 -334.813846401 Force two-norm initial, final = 0.235081 7.79613e-05 Force max component initial, final = 0.1685 5.69394e-05 Final line search alpha, max atom move = 1 5.69394e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9213 | 8.9213 | 8.9213 | 0.0 | 87.87 Neigh | 0.42261 | 0.42261 | 0.42261 | 0.0 | 4.16 Comm | 0.28577 | 0.28577 | 0.28577 | 0.0 | 2.81 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.01 Other | | 0.5218 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45701 ave 45701 max 45701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45701 Ave neighs/atom = 393.974 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 : 1574554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574554 -334.84301 -334.84301 -27.292484 229.05388 -152.82824 -158.1031 -334.84301 0 1574600 -334.84326 -334.84326 4.0179633 9.1731016 -1.1481454 4.0289338 -334.84326 0 1574700 -334.84328 -334.84328 -0.23420502 0.74651484 -0.42322261 -1.0259073 -334.84328 0 1574800 -334.84328 -334.84328 -0.06942589 0.042113367 -0.084381905 -0.16600913 -334.84328 0 1574900 -334.84328 -334.84328 0.0075506603 -0.033993394 0.012220765 0.04442461 -334.84328 0 1575000 -334.84328 -334.84328 -1.9409901e-05 -0.00012698723 -9.723008e-05 0.00016598761 -334.84328 0 1575051 -334.84328 -334.84328 -9.6295169e-06 2.9769067e-06 7.0798854e-06 -3.8945343e-05 -334.84328 0 Loop time of 14.3431 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 = -334.843007261 -334.843280433 -334.843280433 Force two-norm initial, final = 0.384342 1.32163e-07 Force max component initial, final = 0.273419 4.64915e-08 Final line search alpha, max atom move = 1 4.64915e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.919 | 12.919 | 12.919 | 0.0 | 90.07 Neigh | 0.41272 | 0.41272 | 0.41272 | 0.0 | 2.88 Comm | 0.22002 | 0.22002 | 0.22002 | 0.0 | 1.53 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.017362 | 0.017362 | 0.017362 | 0.0 | 0.12 Other | | 0.7742 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45725 ave 45725 max 45725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45725 Ave neighs/atom = 394.181 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 : 1575051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575051 -334.8803 -334.8803 -40.519695 302.00405 -206.25126 -217.31188 -334.8803 0 1575100 -334.88074 -334.88074 4.2464626 2.3856637 4.6825555 5.6711685 -334.88074 0 1575200 -334.88076 -334.88076 1.1428069 1.7217292 0.44162277 1.2650688 -334.88076 0 1575300 -334.88076 -334.88076 0.14048916 0.027364103 0.54576628 -0.15166289 -334.88076 0 1575400 -334.88076 -334.88076 0.22398521 0.38249124 0.13415559 0.1553088 -334.88076 0 1575500 -334.88076 -334.88076 0.047462147 0.1190373 0.0097198237 0.013629319 -334.88076 0 1575600 -334.88076 -334.88076 0.00025640799 0.00064404367 -3.8104612e-05 0.0001632849 -334.88076 0 1575700 -334.88076 -334.88076 1.0546847e-05 5.4767965e-06 1.0980894e-05 1.5182852e-05 -334.88076 0 1575800 -334.88076 -334.88076 1.5740747e-07 -8.1094081e-06 -5.0074858e-06 1.3589116e-05 -334.88076 0 1575900 -334.88076 -334.88076 7.4541883e-09 4.7970303e-09 3.5688952e-09 1.3996639e-08 -334.88076 0 1575922 -334.88076 -334.88076 1.0115275e-08 3.1941717e-08 -2.2889781e-08 2.1293891e-08 -334.88076 0 Loop time of 25.6913 on 1 procs for 871 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 = -334.880295779 -334.880759539 -334.880759539 Force two-norm initial, final = 0.514168 5.494e-11 Force max component initial, final = 0.360485 3.81144e-11 Final line search alpha, max atom move = 1 3.81144e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.671 | 23.671 | 23.671 | 0.0 | 92.14 Neigh | 0.27445 | 0.27445 | 0.27445 | 0.0 | 1.07 Comm | 0.43489 | 0.43489 | 0.43489 | 0.0 | 1.69 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.0019472 | 0.0019472 | 0.0019472 | 0.0 | 0.01 Other | | 1.308 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45783 ave 45783 max 45783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45783 Ave neighs/atom = 394.681 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575922 -334.92134 -334.92134 -51.736238 349.87816 -268.57207 -236.5148 -334.92134 0 1576000 -334.92192 -334.92192 3.760937 3.5011635 8.216966 -0.43531854 -334.92192 0 1576100 -334.92193 -334.92193 -0.13310053 0.089273804 -0.187662 -0.30091339 -334.92193 0 1576200 -334.92193 -334.92193 -0.1011054 -0.20488993 -0.23872301 0.14029674 -334.92193 0 1576300 -334.92193 -334.92193 -0.0060595992 0.0045940345 -0.067367015 0.044594183 -334.92193 0 1576329 -334.92193 -334.92193 0.010833431 0.016713631 0.0074828633 0.0083038002 -334.92193 0 Loop time of 12.5822 on 1 procs for 407 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.921344713 -334.921934271 -334.921934271 Force two-norm initial, final = 0.603943 3.54203e-05 Force max component initial, final = 0.417605 1.9941e-05 Final line search alpha, max atom move = 1 1.9941e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.197 | 11.197 | 11.197 | 0.0 | 89.00 Neigh | 0.48644 | 0.48644 | 0.48644 | 0.0 | 3.87 Comm | 0.34253 | 0.34253 | 0.34253 | 0.0 | 2.72 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.01 Other | | 0.5545 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45791 ave 45791 max 45791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45791 Ave neighs/atom = 394.75 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576329 -334.96086 -334.96086 -51.601189 389.52485 -307.92196 -236.40646 -334.96086 0 1576400 -334.96144 -334.96144 1.2676893 1.140633 1.3521469 1.3102881 -334.96144 0 1576500 -334.96146 -334.96146 0.63314965 0.330748 1.6799101 -0.11120917 -334.96146 0 1576600 -334.96146 -334.96146 0.058006776 0.010118071 0.060595177 0.10330708 -334.96146 0 1576700 -334.96146 -334.96146 0.002528068 0.00085796454 0.0023854328 0.0043408068 -334.96146 0 1576800 -334.96146 -334.96146 0.00029671706 0.00015008365 0.00049204462 0.00024802291 -334.96146 0 1576900 -334.96146 -334.96146 5.4541041e-06 3.8811794e-06 6.5685514e-06 5.9125816e-06 -334.96146 0 1576923 -334.96146 -334.96146 2.5677627e-06 6.0894673e-07 3.1032777e-05 -2.3938436e-05 -334.96146 0 Loop time of 17.8946 on 1 procs for 594 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 = -334.960862894 -334.961455168 -334.961455168 Force two-norm initial, final = 0.661824 4.76184e-08 Force max component initial, final = 0.464894 3.70455e-08 Final line search alpha, max atom move = 1 3.70455e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.005 | 16.005 | 16.005 | 0.0 | 89.44 Neigh | 0.52432 | 0.52432 | 0.52432 | 0.0 | 2.93 Comm | 0.34649 | 0.34649 | 0.34649 | 0.0 | 1.94 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.021689 | 0.021689 | 0.021689 | 0.0 | 0.12 Other | | 0.9973 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45811 ave 45811 max 45811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45811 Ave neighs/atom = 394.922 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 : 1576923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576923 -334.99199 -334.99199 -37.508107 410.86598 -338.50041 -184.8899 -334.99199 0 1577000 -334.99243 -334.99243 -8.9857771 -14.166171 -2.6989426 -10.092218 -334.99243 0 1577100 -334.99244 -334.99244 -1.9695413 1.4363397 -2.813407 -4.5315566 -334.99244 0 1577200 -334.99244 -334.99244 -0.83071472 -0.59129602 -0.69352112 -1.207327 -334.99244 0 1577300 -334.99244 -334.99244 0.0077367482 0.022791475 0.010464806 -0.010046037 -334.99244 0 1577400 -334.99244 -334.99244 -0.0040071656 0.01246449 0.041181183 -0.06566717 -334.99244 0 1577500 -334.99244 -334.99244 -0.00036212042 -0.00011813646 -0.00067329251 -0.0002949323 -334.99244 0 1577502 -334.99244 -334.99244 -0.00010827911 -0.0026243976 -0.0012129547 0.003512515 -334.99244 0 Loop time of 17.6731 on 1 procs for 579 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 = -334.991991863 -334.992441345 -334.992441345 Force two-norm initial, final = 0.675863 5.44989e-06 Force max component initial, final = 0.49033 4.19216e-06 Final line search alpha, max atom move = 1 4.19216e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.967 | 15.967 | 15.967 | 0.0 | 90.34 Neigh | 0.40263 | 0.40263 | 0.40263 | 0.0 | 2.28 Comm | 0.36409 | 0.36409 | 0.36409 | 0.0 | 2.06 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.021703 | 0.021703 | 0.021703 | 0.0 | 0.12 Other | | 0.9177 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7472 ave 7472 max 7472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47170 ave 47170 max 47170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47170 Ave neighs/atom = 406.638 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 : 1577502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577502 -335.00767 -335.00767 -21.959159 392.3529 -363.54417 -94.686204 -335.00767 0 1577600 -335.00792 -335.00792 0.082771084 -1.4900437 1.8492888 -0.11093184 -335.00792 0 1577700 -335.00792 -335.00792 -0.66351959 -1.5576838 1.3680708 -1.8009458 -335.00792 0 1577800 -335.00792 -335.00792 -0.94137884 -1.0971457 -0.079853634 -1.6471372 -335.00792 0 1577900 -335.00792 -335.00792 0.093548583 0.0046391259 0.056224499 0.21978212 -335.00792 0 1578000 -335.00792 -335.00792 0.090649323 0.076161578 0.2486533 -0.05286691 -335.00792 0 1578099 -335.00792 -335.00792 -0.0046913927 0.00082095093 0.004465977 -0.019361106 -335.00792 0 Loop time of 17.8136 on 1 procs for 597 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 = -335.00767221 -335.007924585 -335.007924585 Force two-norm initial, final = 0.649201 4.2303e-05 Force max component initial, final = 0.468212 2.31053e-05 Final line search alpha, max atom move = 1 2.31053e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.501 | 16.501 | 16.501 | 0.0 | 92.63 Neigh | 0.21236 | 0.21236 | 0.21236 | 0.0 | 1.19 Comm | 0.28772 | 0.28772 | 0.28772 | 0.0 | 1.62 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.02215 | 0.02215 | 0.02215 | 0.0 | 0.12 Other | | 0.7903 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46047 ave 46047 max 46047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46047 Ave neighs/atom = 396.957 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578099 -335.00135 -335.00135 7.9678827 355.45443 -371.30423 39.753445 -335.00135 0 1578100 -335.00151 -335.00151 -9.9000016 10.635702 -18.916503 -21.419204 -335.00151 0 1578200 -335.00154 -335.00154 -0.58386394 0.2505864 -1.225369 -0.7768092 -335.00154 0 1578300 -335.00154 -335.00154 -0.055913757 -0.10551955 -0.055213709 -0.0070080152 -335.00154 0 1578400 -335.00154 -335.00154 -0.13115709 -0.18464411 -0.071011032 -0.13781612 -335.00154 0 1578500 -335.00154 -335.00154 -0.013837805 -0.0074861424 0.0031586125 -0.037185884 -335.00154 0 1578573 -335.00154 -335.00154 0.0029081809 -0.0024380368 0.001650598 0.0095119813 -335.00154 0 Loop time of 14.2747 on 1 procs for 474 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 = -335.001353797 -335.001541697 -335.001541697 Force two-norm initial, final = 0.615589 1.19265e-05 Force max component initial, final = 0.443081 1.13506e-05 Final line search alpha, max atom move = 1 1.13506e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.298 | 13.298 | 13.298 | 0.0 | 93.16 Neigh | 0.074405 | 0.074405 | 0.074405 | 0.0 | 0.52 Comm | 0.27974 | 0.27974 | 0.27974 | 0.0 | 1.96 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.01 Other | | 0.6208 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46239 ave 46239 max 46239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46239 Ave neighs/atom = 398.612 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 : 1578573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578573 -334.96788 -334.96788 49.433498 297.89589 -364.19407 214.59868 -334.96788 0 1578600 -334.96834 -334.96834 -5.2058953 -23.200088 -2.3144957 9.8968974 -334.96834 0 1578700 -334.96838 -334.96838 2.7854728 6.0098493 1.106123 1.2404461 -334.96838 0 1578800 -334.96838 -334.96838 0.93427983 2.2297786 0.81372717 -0.24066625 -334.96838 0 1578900 -334.96838 -334.96838 -0.0033699873 0.036523284 -0.13381363 0.087180384 -334.96838 0 1579000 -334.96838 -334.96838 0.006728899 0.0099267788 0.01125079 -0.00099087221 -334.96838 0 1579049 -334.96838 -334.96838 -8.9622376e-05 -0.0001049596 -6.3001165e-05 -0.00010090636 -334.96838 0 Loop time of 14.4583 on 1 procs for 476 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 = -334.96788265 -334.96838169 -334.96838169 Force two-norm initial, final = 0.621862 2.14704e-07 Force max component initial, final = 0.434601 1.25223e-07 Final line search alpha, max atom move = 1 1.25223e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.283 | 13.283 | 13.283 | 0.0 | 91.87 Neigh | 0.28553 | 0.28553 | 0.28553 | 0.0 | 1.97 Comm | 0.28674 | 0.28674 | 0.28674 | 0.0 | 1.98 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.01 Other | | 0.6019 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46251 ave 46251 max 46251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46251 Ave neighs/atom = 398.716 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579049 -334.90475 -334.90475 77.56616 191.16478 -346.43604 387.96974 -334.90475 0 1579100 -334.90599 -334.90599 -27.499615 -31.849459 -28.438061 -22.211324 -334.90599 0 1579200 -334.90604 -334.90604 -0.98617838 -2.4094537 -0.45719777 -0.09188369 -334.90604 0 1579300 -334.90604 -334.90604 1.4272657 0.77030925 3.2609104 0.25057743 -334.90604 0 1579400 -334.90604 -334.90604 -0.15277434 -0.14113607 -0.1927921 -0.12439485 -334.90604 0 1579500 -334.90604 -334.90604 0.036327853 -0.083501389 0.32370685 -0.1312219 -334.90604 0 1579600 -334.90604 -334.90604 -3.3723719e-05 -6.280492e-05 -0.0001934367 0.00015507046 -334.90604 0 1579700 -334.90604 -334.90604 3.9330466e-07 2.2427708e-05 2.669063e-06 -2.3916857e-05 -334.90604 0 1579800 -334.90604 -334.90604 -1.3978838e-07 -1.2613526e-07 -1.7550955e-07 -1.1772034e-07 -334.90604 0 1579900 -334.90604 -334.90604 5.5668687e-09 1.8660346e-08 -4.4077568e-10 -1.5189645e-09 -334.90604 0 1579901 -334.90604 -334.90604 -9.3726002e-09 -1.8844345e-08 8.4608756e-11 -9.3580638e-09 -334.90604 0 Loop time of 25.6393 on 1 procs for 852 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 = -334.904751008 -334.906041407 -334.906041407 Force two-norm initial, final = 0.676234 3.32816e-11 Force max component initial, final = 0.463003 2.24874e-11 Final line search alpha, max atom move = 1 2.24874e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.324 | 23.324 | 23.324 | 0.0 | 90.97 Neigh | 0.76292 | 0.76292 | 0.76292 | 0.0 | 2.98 Comm | 0.43238 | 0.43238 | 0.43238 | 0.0 | 1.69 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.001888 | 0.001888 | 0.001888 | 0.0 | 0.01 Other | | 1.118 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46213 ave 46213 max 46213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46213 Ave neighs/atom = 398.388 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 : 1579901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579901 -334.81304 -334.81304 113.78328 87.57274 -318.41006 572.18714 -334.81304 0 1580000 -334.8156 -334.8156 -2.5275249 -5.2195209 -2.1021072 -0.26094652 -334.8156 0 1580100 -334.81562 -334.81562 0.010463421 0.90716405 -0.99312323 0.11734945 -334.81562 0 1580200 -334.81562 -334.81562 -0.46934584 -0.51459324 -0.62780789 -0.2656364 -334.81562 0 1580300 -334.81562 -334.81562 -0.012459992 -0.037648717 0.00035433805 -8.5595813e-05 -334.81562 0 1580398 -334.81562 -334.81562 -1.5228522e-05 9.9860091e-05 -0.00011444564 -3.1100023e-05 -334.81562 0 Loop time of 15.3508 on 1 procs for 497 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 = -334.813040224 -334.815621275 -334.815621275 Force two-norm initial, final = 0.814978 4.89027e-07 Force max component initial, final = 0.682918 1.3665e-07 Final line search alpha, max atom move = 1 1.3665e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.614 | 13.614 | 13.614 | 0.0 | 88.69 Neigh | 0.78144 | 0.78144 | 0.78144 | 0.0 | 5.09 Comm | 0.28562 | 0.28562 | 0.28562 | 0.0 | 1.86 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0025136 | 0.0025136 | 0.0025136 | 0.0 | 0.02 Other | | 0.6671 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46190 ave 46190 max 46190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46190 Ave neighs/atom = 398.19 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 : 1580398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580398 -334.69722 -334.69722 138.73738 -28.439626 -277.86109 722.51285 -334.69722 0 1580400 -334.69757 -334.69757 145.00426 176.2808 236.76316 21.968817 -334.69757 0 1580500 -334.7012 -334.7012 -8.169736 3.3575238 -9.1542944 -18.712438 -334.7012 0 1580600 -334.70126 -334.70126 2.1249894 2.9078729 0.70913959 2.7579557 -334.70126 0 1580700 -334.70126 -334.70126 -0.37840507 -1.1974535 -0.12996584 0.1922041 -334.70126 0 1580800 -334.70126 -334.70126 -1.0342409 -1.513674 -0.46833735 -1.1207113 -334.70126 0 1580900 -334.70126 -334.70126 0.0056545471 -0.0092373722 -0.020223718 0.046424731 -334.70126 0 1581000 -334.70126 -334.70126 -0.017285335 0.0092300211 -0.10279416 0.041708136 -334.70126 0 1581071 -334.70126 -334.70126 0.035841005 0.02080712 0.057184504 0.02953139 -334.70126 0 Loop time of 21.0021 on 1 procs for 673 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 = -334.697216593 -334.701261106 -334.701261106 Force two-norm initial, final = 0.961295 8.24638e-05 Force max component initial, final = 0.862473 6.82877e-05 Final line search alpha, max atom move = 1 6.82877e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.805 | 18.805 | 18.805 | 0.0 | 89.54 Neigh | 0.87513 | 0.87513 | 0.87513 | 0.0 | 4.17 Comm | 0.26593 | 0.26593 | 0.26593 | 0.0 | 1.27 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.022357 | 0.022357 | 0.022357 | 0.0 | 0.11 Other | | 1.034 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46182 ave 46182 max 46182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46182 Ave neighs/atom = 398.121 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581071 -334.56387 -334.56387 161.53343 -131.10541 -238.0153 853.72098 -334.56387 0 1581100 -334.56878 -334.56878 -10.257651 -112.05126 126.84551 -45.567201 -334.56878 0 1581200 -334.56924 -334.56924 3.9924548 -1.5082352 14.676566 -1.1909669 -334.56924 0 1581300 -334.56925 -334.56925 0.0034695025 0.58687271 1.311779 -1.8882432 -334.56925 0 1581400 -334.56925 -334.56925 0.051248617 0.22118374 0.043850738 -0.11128862 -334.56925 0 1581500 -334.56925 -334.56925 -0.00029941916 -0.0021283688 0.0041864968 -0.0029563855 -334.56925 0 1581600 -334.56925 -334.56925 -0.00028682474 -0.00025470124 -0.00028521554 -0.00032055744 -334.56925 0 1581700 -334.56925 -334.56925 -5.8623271e-07 5.7562264e-06 -9.4479171e-06 1.9329926e-06 -334.56925 0 1581800 -334.56925 -334.56925 -2.4009488e-08 1.8158542e-09 -4.7065615e-08 -2.6778703e-08 -334.56925 0 1581896 -334.56925 -334.56925 5.003108e-08 -4.2852595e-08 1.88158e-08 1.7413003e-07 -334.56925 0 Loop time of 25.1793 on 1 procs for 825 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 = -334.563872756 -334.569254741 -334.569254741 Force two-norm initial, final = 1.11273 2.16444e-10 Force max component initial, final = 1.0193 2.07848e-10 Final line search alpha, max atom move = 1 2.07848e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.844 | 22.844 | 22.844 | 0.0 | 90.73 Neigh | 0.71692 | 0.71692 | 0.71692 | 0.0 | 2.85 Comm | 0.51415 | 0.51415 | 0.51415 | 0.0 | 2.04 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0019441 | 0.0019441 | 0.0019441 | 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46349 ave 46349 max 46349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46349 Ave neighs/atom = 399.56 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 : 1581896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581896 -334.42075 -334.42075 176.57732 -219.55084 -198.34229 947.62508 -334.42075 0 1581900 -334.42483 -334.42483 132.62098 214.79115 -99.391379 282.46317 -334.42483 0 1582000 -334.42699 -334.42699 -1.9372802 18.925469 -20.086581 -4.6507279 -334.42699 0 1582100 -334.42704 -334.42704 3.9495478 5.34804 3.6289511 2.8716523 -334.42704 0 1582200 -334.42704 -334.42704 0.029269155 0.029567051 0.04417984 0.014060572 -334.42704 0 1582300 -334.42704 -334.42704 0.024053277 0.05221205 -0.0048314784 0.024779258 -334.42704 0 1582400 -334.42704 -334.42704 0.00012784165 -0.00040320624 0.00018668258 0.00060004861 -334.42704 0 1582466 -334.42704 -334.42704 1.5763706e-06 -3.266485e-05 5.1641423e-05 -1.4247461e-05 -334.42704 0 Loop time of 17.46 on 1 procs for 570 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 = -334.420751794 -334.427039399 -334.427039399 Force two-norm initial, final = 1.23159 7.62902e-08 Force max component initial, final = 1.13169 6.16915e-08 Final line search alpha, max atom move = 1 6.16915e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.522 | 15.522 | 15.522 | 0.0 | 88.90 Neigh | 0.55546 | 0.55546 | 0.55546 | 0.0 | 3.18 Comm | 0.31855 | 0.31855 | 0.31855 | 0.0 | 1.82 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.021739 | 0.021739 | 0.021739 | 0.0 | 0.12 Other | | 1.042 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46324 ave 46324 max 46324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46324 Ave neighs/atom = 399.345 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 : 1582466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582466 -334.27526 -334.27526 189.12426 -258.57209 -161.6639 987.60876 -334.27526 0 1582500 -334.28141 -334.28141 20.216452 19.583527 23.080305 17.985524 -334.28141 0 1582600 -334.28184 -334.28184 1.4750385 4.9530271 2.190298 -2.7182096 -334.28184 0 1582700 -334.28185 -334.28185 0.55866459 -0.51756773 1.1480473 1.0455142 -334.28185 0 1582800 -334.28185 -334.28185 0.12932377 0.36855951 0.34276421 -0.3233524 -334.28185 0 1582900 -334.28185 -334.28185 -0.29417123 -0.23220589 -0.44517926 -0.20512854 -334.28185 0 1583000 -334.28185 -334.28185 0.0047715914 -0.12755343 -0.087840263 0.22970846 -334.28185 0 1583100 -334.28185 -334.28185 -0.017222811 -0.035895506 0.0043605187 -0.020133447 -334.28185 0 1583128 -334.28185 -334.28185 -0.0042203938 -0.00933504 -0.0024533073 -0.00087283411 -334.28185 0 Loop time of 20.2421 on 1 procs for 662 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 = -334.27525785 -334.281847347 -334.281847347 Force two-norm initial, final = 1.28166 1.44327e-05 Force max component initial, final = 1.17977 1.11575e-05 Final line search alpha, max atom move = 1 1.11575e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.738 | 17.738 | 17.738 | 0.0 | 87.63 Neigh | 0.90786 | 0.90786 | 0.90786 | 0.0 | 4.49 Comm | 0.40158 | 0.40158 | 0.40158 | 0.0 | 1.98 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.001476 | 0.001476 | 0.001476 | 0.0 | 0.01 Other | | 1.193 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46240 ave 46240 max 46240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46240 Ave neighs/atom = 398.621 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 : 1583128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583128 -334.13397 -334.13397 202.92182 -284.42194 -119.69023 1012.8776 -334.13397 0 1583200 -334.14031 -334.14031 -42.21263 -67.257344 -23.12184 -36.258706 -334.14031 0 1583300 -334.14042 -334.14042 1.2913237 1.364738 1.1738171 1.3354159 -334.14042 0 1583400 -334.14042 -334.14042 -0.011758106 0.62497153 -0.85030561 0.19005976 -334.14042 0 1583500 -334.14042 -334.14042 0.057410044 -0.11645167 0.27941632 0.0092654881 -334.14042 0 1583600 -334.14042 -334.14042 0.032203869 0.050639612 0.017119862 0.028852132 -334.14042 0 1583700 -334.14042 -334.14042 0.03017 0.039368277 0.017353529 0.033788195 -334.14042 0 1583800 -334.14042 -334.14042 0.045259851 0.1169633 0.06133056 -0.042514308 -334.14042 0 1583900 -334.14042 -334.14042 0.0068862736 0.0099135141 0.0063831433 0.0043621634 -334.14042 0 1584000 -334.14042 -334.14042 4.3669547e-08 -4.7501758e-06 3.2315321e-06 1.6496523e-06 -334.14042 0 1584100 -334.14042 -334.14042 1.987019e-10 -1.8908335e-08 -6.4456473e-08 8.3960914e-08 -334.14042 0 1584200 -334.14042 -334.14042 5.6541703e-09 1.0491779e-08 -7.8498884e-09 1.4320621e-08 -334.14042 0 1584254 -334.14042 -334.14042 -1.0578041e-09 4.0688694e-09 1.086116e-09 -8.3283977e-09 -334.14042 0 Loop time of 33.9393 on 1 procs for 1126 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 = -334.133966765 -334.140418108 -334.140418108 Force two-norm initial, final = 1.30972 1.13256e-11 Force max component initial, final = 1.21032 9.94982e-12 Final line search alpha, max atom move = 1 9.94982e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.45 | 31.45 | 31.45 | 0.0 | 92.67 Neigh | 0.65855 | 0.65855 | 0.65855 | 0.0 | 1.94 Comm | 0.47895 | 0.47895 | 0.47895 | 0.0 | 1.41 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.00 Modify | 0.0025463 | 0.0025463 | 0.0025463 | 0.0 | 0.01 Other | | 1.348 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46204 ave 46204 max 46204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46204 Ave neighs/atom = 398.31 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 : 1584254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584254 -334.0025 -334.0025 188.07586 -296.523 -95.988291 956.73886 -334.0025 0 1584300 -334.00799 -334.00799 -36.062888 -42.418668 -32.428502 -33.341495 -334.00799 0 1584400 -334.00821 -334.00821 4.2129808 5.8427592 4.5778169 2.2183662 -334.00821 0 1584500 -334.00821 -334.00821 -0.41686656 -2.0177193 1.412338 -0.64521842 -334.00821 0 1584600 -334.00822 -334.00822 -0.36432248 -2.6922455 0.89567362 0.70360439 -334.00822 0 1584700 -334.00822 -334.00822 -0.026246069 -0.061400403 -0.081730406 0.064392602 -334.00822 0 1584800 -334.00822 -334.00822 -0.083689319 -0.14654934 -0.032016014 -0.072502604 -334.00822 0 1584812 -334.00822 -334.00822 -0.00014814554 -0.036833111 0.069055648 -0.032666974 -334.00822 0 Loop time of 17.4067 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 = -334.002500115 -334.008215867 -334.008215867 Force two-norm initial, final = 1.244 0.000107478 Force max component initial, final = 1.14362 8.25676e-05 Final line search alpha, max atom move = 1 8.25676e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.67 | 15.67 | 15.67 | 0.0 | 90.03 Neigh | 0.74004 | 0.74004 | 0.74004 | 0.0 | 4.25 Comm | 0.28444 | 0.28444 | 0.28444 | 0.0 | 1.63 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.01 Other | | 0.7102 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46188 ave 46188 max 46188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46188 Ave neighs/atom = 398.172 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 : 1584812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584812 -333.88465 -333.88465 170.82775 -279.59415 -72.8882 864.96561 -333.88465 0 1584900 -333.88916 -333.88916 -6.884933 -32.326287 -24.371815 36.043303 -333.88916 0 1585000 -333.88921 -333.88921 1.417931 3.868876 -0.016348875 0.40126576 -333.88921 0 1585100 -333.88921 -333.88921 -0.042782689 -0.029939553 -0.18245638 0.084047865 -333.88921 0 1585200 -333.88921 -333.88921 0.021531655 0.15577783 -0.040689063 -0.050493806 -333.88921 0 1585300 -333.88921 -333.88921 0.0032287398 0.0092548441 0.00010010182 0.00033127351 -333.88921 0 1585400 -333.88921 -333.88921 6.662491e-06 2.0999628e-05 1.0193157e-05 -1.1205312e-05 -333.88921 0 1585500 -333.88921 -333.88921 2.1148362e-07 -4.8385988e-07 2.2537239e-06 -1.1354132e-06 -333.88921 0 1585600 -333.88921 -333.88921 7.2438786e-10 3.8645234e-09 5.3674867e-09 -7.0588466e-09 -333.88921 0 1585624 -333.88921 -333.88921 2.144191e-08 1.7852687e-08 2.63597e-08 2.0113344e-08 -333.88921 0 Loop time of 23.752 on 1 procs for 812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.884652613 -333.889213318 -333.889213318 Force two-norm initial, final = 1.12755 4.53627e-11 Force max component initial, final = 1.03426 3.15263e-11 Final line search alpha, max atom move = 1 3.15263e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.307 | 21.307 | 21.307 | 0.0 | 89.70 Neigh | 0.96442 | 0.96442 | 0.96442 | 0.0 | 4.06 Comm | 0.46277 | 0.46277 | 0.46277 | 0.0 | 1.95 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0018485 | 0.0018485 | 0.0018485 | 0.0 | 0.01 Other | | 1.016 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46156 ave 46156 max 46156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46156 Ave neighs/atom = 397.897 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 : 1585624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585624 -333.78271 -333.78271 139.88481 -266.6364 -57.256136 743.54698 -333.78271 0 1585700 -333.78605 -333.78605 -30.983116 -88.160499 -1.8304196 -2.9584287 -333.78605 0 1585800 -333.78609 -333.78609 2.3302773 4.2703677 0.081610829 2.6388534 -333.78609 0 1585900 -333.78609 -333.78609 -0.11502985 -0.52400383 0.042543717 0.13637058 -333.78609 0 1586000 -333.78609 -333.78609 0.0693725 0.031120869 -0.02369104 0.20068767 -333.78609 0 1586100 -333.78609 -333.78609 -0.00023434561 -0.00041405657 -4.8207287e-05 -0.00024077297 -333.78609 0 1586200 -333.78609 -333.78609 2.553537e-05 2.5132532e-05 1.8605958e-05 3.2867619e-05 -333.78609 0 1586300 -333.78609 -333.78609 -1.5314326e-07 -1.5349153e-07 -2.8226194e-07 -2.3676304e-08 -333.78609 0 1586400 -333.78609 -333.78609 1.6587201e-08 -5.1996428e-09 3.4677174e-08 2.0284071e-08 -333.78609 0 1586423 -333.78609 -333.78609 -4.5405786e-09 -4.15241e-09 -4.7604766e-09 -4.708849e-09 -333.78609 0 Loop time of 22.7454 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 = -333.782708826 -333.786092033 -333.786092033 Force two-norm initial, final = 0.979121 1.13213e-11 Force max component initial, final = 0.889336 5.69494e-12 Final line search alpha, max atom move = 1 5.69494e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.507 | 20.507 | 20.507 | 0.0 | 90.16 Neigh | 0.52279 | 0.52279 | 0.52279 | 0.0 | 2.30 Comm | 0.38049 | 0.38049 | 0.38049 | 0.0 | 1.67 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.00 Modify | 0.02218 | 0.02218 | 0.02218 | 0.0 | 0.10 Other | | 1.312 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46149 ave 46149 max 46149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46149 Ave neighs/atom = 397.836 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 : 1586423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586423 -333.69892 -333.69892 119.06617 -222.57711 -38.525128 618.30076 -333.69892 0 1586500 -333.70117 -333.70117 11.904686 19.351397 -2.8364832 19.199146 -333.70117 0 1586600 -333.70122 -333.70122 0.37911587 -0.062954085 1.5719442 -0.3716425 -333.70122 0 1586700 -333.70122 -333.70122 -0.090833825 0.032266986 0.066281159 -0.37104962 -333.70122 0 1586800 -333.70122 -333.70122 -0.0084344032 -0.0097393847 0.0046076291 -0.020171454 -333.70122 0 1586884 -333.70122 -333.70122 5.124752e-05 -0.00073071203 -0.00031197 0.0011964246 -333.70122 0 Loop time of 13.4051 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 = -333.698915638 -333.701218848 -333.701218848 Force two-norm initial, final = 0.81351 1.79024e-06 Force max component initial, final = 0.739717 1.43124e-06 Final line search alpha, max atom move = 1 1.43124e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.956 | 11.956 | 11.956 | 0.0 | 89.19 Neigh | 0.68077 | 0.68077 | 0.68077 | 0.0 | 5.08 Comm | 0.24311 | 0.24311 | 0.24311 | 0.0 | 1.81 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.01 Other | | 0.5241 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46140 ave 46140 max 46140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46140 Ave neighs/atom = 397.759 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 : 1586884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586884 -333.63485 -333.63485 94.067703 -176.29342 -22.738107 481.23464 -333.63485 0 1586900 -333.63603 -333.63603 26.674364 -3.9147741 42.255535 41.682331 -333.63603 0 1587000 -333.63621 -333.63621 -3.2006247 -2.8923089 -3.963317 -2.7462481 -333.63621 0 1587100 -333.63621 -333.63621 -0.26667853 1.693112 0.40294318 -2.8960908 -333.63621 0 1587200 -333.63621 -333.63621 -0.57578165 0.14022988 -1.1367271 -0.73084774 -333.63621 0 1587300 -333.63621 -333.63621 -0.25899811 0.26456006 -0.27680708 -0.76474732 -333.63621 0 1587400 -333.63621 -333.63621 -0.030375659 -0.01205133 -0.042296433 -0.036779215 -333.63621 0 1587500 -333.63621 -333.63621 -0.0022700787 -0.004306625 -0.0026831535 0.00017954246 -333.63621 0 1587553 -333.63621 -333.63621 0.0025774738 -0.00076864378 0.0052749393 0.0032261259 -333.63621 0 Loop time of 19.3209 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 = -333.634847865 -333.636214691 -333.636214691 Force two-norm initial, final = 0.63349 8.73001e-06 Force max component initial, final = 0.57586 6.31292e-06 Final line search alpha, max atom move = 1 6.31292e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.723 | 17.723 | 17.723 | 0.0 | 91.73 Neigh | 0.59105 | 0.59105 | 0.59105 | 0.0 | 3.06 Comm | 0.32489 | 0.32489 | 0.32489 | 0.0 | 1.68 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0015304 | 0.0015304 | 0.0015304 | 0.0 | 0.01 Other | | 0.6799 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 397.69 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 : 1587553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587553 -333.59145 -333.59145 62.471036 -130.67302 -12.126366 330.2125 -333.59145 0 1587600 -333.59207 -333.59207 23.826281 23.841623 18.656799 28.98042 -333.59207 0 1587700 -333.59209 -333.59209 -1.5219364 -0.49643913 -2.1497794 -1.9195908 -333.59209 0 1587800 -333.59209 -333.59209 -1.6849698 -0.87886664 -2.3631835 -1.8128594 -333.59209 0 1587900 -333.59209 -333.59209 0.071912693 0.04314376 0.095763826 0.076830491 -333.59209 0 1588000 -333.59209 -333.59209 0.000335163 0.0021458704 0.0026579162 -0.0037982976 -333.59209 0 1588100 -333.59209 -333.59209 2.1136391e-07 4.3148359e-06 -8.8572878e-07 -2.7950153e-06 -333.59209 0 1588200 -333.59209 -333.59209 -1.5888886e-08 9.0679933e-08 -8.149867e-08 -5.6847921e-08 -333.59209 0 1588291 -333.59209 -333.59209 -4.0404237e-09 -7.2968511e-09 4.2569903e-10 -5.2501191e-09 -333.59209 0 Loop time of 21.0623 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.591448179 -333.592091528 -333.592091528 Force two-norm initial, final = 0.438323 1.24194e-11 Force max component initial, final = 0.395209 8.73488e-12 Final line search alpha, max atom move = 1 8.73488e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.671 | 19.671 | 19.671 | 0.0 | 93.39 Neigh | 0.26698 | 0.26698 | 0.26698 | 0.0 | 1.27 Comm | 0.32451 | 0.32451 | 0.32451 | 0.0 | 1.54 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.022054 | 0.022054 | 0.022054 | 0.0 | 0.10 Other | | 0.7779 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 397.552 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 : 1588291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588291 -333.56928 -333.56928 26.669694 -72.03425 -9.9704771 162.01381 -333.56928 0 1588300 -333.56942 -333.56942 -3.6797377 16.722001 -14.470842 -13.290371 -333.56942 0 1588400 -333.56945 -333.56945 -0.56492888 4.0760379 -1.6522744 -4.1185501 -333.56945 0 1588500 -333.56945 -333.56945 0.18917682 0.21295281 -0.01098415 0.36556179 -333.56945 0 1588600 -333.56945 -333.56945 0.0016871163 0.0013136235 0.0043874772 -0.00063975193 -333.56945 0 1588700 -333.56945 -333.56945 0.00080375815 0.00084454978 0.00095653655 0.00061018813 -333.56945 0 1588800 -333.56945 -333.56945 4.1508197e-07 4.281526e-07 3.9517978e-07 4.2191352e-07 -333.56945 0 1588900 -333.56945 -333.56945 5.2849458e-09 5.9788707e-10 7.5913602e-09 7.6655901e-09 -333.56945 0 1588918 -333.56945 -333.56945 1.7163964e-09 4.130028e-09 5.118446e-09 -4.0992847e-09 -333.56945 0 Loop time of 17.855 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 = -333.569281767 -333.569451904 -333.569451904 Force two-norm initial, final = 0.219645 1.01409e-11 Force max component initial, final = 0.193927 6.12686e-12 Final line search alpha, max atom move = 1 6.12686e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.384 | 16.384 | 16.384 | 0.0 | 91.76 Neigh | 0.20434 | 0.20434 | 0.20434 | 0.0 | 1.14 Comm | 0.32223 | 0.32223 | 0.32223 | 0.0 | 1.80 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.01 Other | | 0.9426 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46120 ave 46120 max 46120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46120 Ave neighs/atom = 397.586 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 : 1588918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588918 -333.5685 -333.5685 1.2329726 -7.1523434 3.9377723 6.913489 -333.5685 0 1589000 -333.56851 -333.56851 0.069862965 -0.46912613 -0.010157674 0.6888727 -333.56851 0 1589100 -333.56851 -333.56851 -0.4659735 -0.48482001 -0.62668465 -0.28641585 -333.56851 0 1589200 -333.56851 -333.56851 -0.26233418 -0.41959215 -0.42079308 0.05338269 -333.56851 0 1589300 -333.56851 -333.56851 -0.09889118 -0.10358283 -0.091497235 -0.10159347 -333.56851 0 1589400 -333.56851 -333.56851 -0.0091965419 -0.016431817 -0.022385799 0.011227991 -333.56851 0 1589500 -333.56851 -333.56851 -0.00048238409 -0.00057377113 0.00077527498 -0.0016486561 -333.56851 0 1589595 -333.56851 -333.56851 -4.3163507e-05 -0.0012537779 0.0010970375 2.7249978e-05 -333.56851 0 Loop time of 18.9556 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 = -333.568497569 -333.568513704 -333.568513704 Force two-norm initial, final = 0.0199026 2.03532e-06 Force max component initial, final = 0.00856162 1.50083e-06 Final line search alpha, max atom move = 1 1.50083e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.52 | 17.52 | 17.52 | 0.0 | 92.43 Neigh | 0.049583 | 0.049583 | 0.049583 | 0.0 | 0.26 Comm | 0.37751 | 0.37751 | 0.37751 | 0.0 | 1.99 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.017721 | 0.017721 | 0.017721 | 0.0 | 0.09 Other | | 0.9904 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46128 ave 46128 max 46128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46128 Ave neighs/atom = 397.655 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 : 1589595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589595 -333.58916 -333.58916 -27.387788 59.720606 7.4650581 -149.34903 -333.58916 0 1589600 -333.58926 -333.58926 -9.4245637 18.589578 -31.568557 -15.294712 -333.58926 0 1589700 -333.5893 -333.5893 -1.2294477 -1.3174078 -1.3237124 -1.0472229 -333.5893 0 1589800 -333.5893 -333.5893 -0.13025544 -0.021693119 -0.23543289 -0.13364031 -333.5893 0 1589900 -333.5893 -333.5893 -0.009263109 0.060080096 -0.13819554 0.050326121 -333.5893 0 1590000 -333.5893 -333.5893 0.0011749238 0.00021826536 0.00015876959 0.0031477366 -333.5893 0 1590100 -333.5893 -333.5893 2.4061824e-06 -8.5080004e-06 -8.5781598e-06 2.4304707e-05 -333.5893 0 1590200 -333.5893 -333.5893 -1.6850506e-08 -3.0428208e-08 -1.476142e-08 -5.3618911e-09 -333.5893 0 1590300 -333.5893 -333.5893 6.8384701e-10 2.6004973e-10 2.5515399e-09 -7.6004856e-10 -333.5893 0 1590317 -333.5893 -333.5893 1.0194622e-09 -5.6641949e-10 2.9014094e-09 7.233968e-10 -333.5893 0 Loop time of 20.5494 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 = -333.589158431 -333.589304758 -333.589304758 Force two-norm initial, final = 0.199254 4.11625e-12 Force max component initial, final = 0.178777 3.47298e-12 Final line search alpha, max atom move = 1 3.47298e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.99 | 18.99 | 18.99 | 0.0 | 92.41 Neigh | 0.23207 | 0.23207 | 0.23207 | 0.0 | 1.13 Comm | 0.33553 | 0.33553 | 0.33553 | 0.0 | 1.63 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.022013 | 0.022013 | 0.022013 | 0.0 | 0.11 Other | | 0.969 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46096 ave 46096 max 46096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46096 Ave neighs/atom = 397.379 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 : 1590317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590317 -333.63099 -333.63099 -60.358708 106.9937 21.328457 -309.39828 -333.63099 0 1590400 -333.63155 -333.63155 1.2643154 -1.7388559 -3.1103376 8.6421398 -333.63155 0 1590500 -333.63157 -333.63157 0.36371974 -0.1125988 0.11382226 1.0899358 -333.63157 0 1590600 -333.63157 -333.63157 -0.05278343 0.28976101 0.38905429 -0.83716559 -333.63157 0 1590700 -333.63157 -333.63157 0.0065706904 0.066510335 -0.04478169 -0.0020165742 -333.63157 0 1590800 -333.63157 -333.63157 0.00074974271 0.0010567665 0.0014659096 -0.00027344798 -333.63157 0 1590900 -333.63157 -333.63157 2.5231747e-06 -1.6561151e-05 1.7867017e-05 6.2636585e-06 -333.63157 0 1590906 -333.63157 -333.63157 3.3389218e-06 1.0813802e-05 -1.0715087e-05 9.9180497e-06 -333.63157 0 Loop time of 17.2143 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 = -333.630991037 -333.631566066 -333.631566066 Force two-norm initial, final = 0.405 2.18867e-08 Force max component initial, final = 0.370343 1.29416e-08 Final line search alpha, max atom move = 1 1.29416e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.624 | 15.624 | 15.624 | 0.0 | 90.76 Neigh | 0.60741 | 0.60741 | 0.60741 | 0.0 | 3.53 Comm | 0.37746 | 0.37746 | 0.37746 | 0.0 | 2.19 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.01 Other | | 0.604 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7461 ave 7461 max 7461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46105 ave 46105 max 46105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46105 Ave neighs/atom = 397.457 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 : 1590906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590906 -333.69362 -333.69362 -85.646092 160.14777 30.302057 -447.3881 -333.69362 0 1591000 -333.69484 -333.69484 14.405254 17.392682 17.428862 8.3942175 -333.69484 0 1591100 -333.69487 -333.69487 -0.37313356 -2.2605348 -2.4228792 3.5640133 -333.69487 0 1591200 -333.69487 -333.69487 -0.43875271 1.5000755 -1.3188982 -1.4974354 -333.69487 0 1591300 -333.69487 -333.69487 1.1229372 1.1879843 1.269893 0.91093424 -333.69487 0 1591400 -333.69487 -333.69487 -0.024135676 -0.018171975 -0.040311588 -0.013923464 -333.69487 0 1591500 -333.69487 -333.69487 -0.0027704524 -0.0052804699 -0.0026571256 -0.00037376167 -333.69487 0 1591600 -333.69487 -333.69487 -2.234477e-05 2.9426926e-05 -8.6092076e-05 -1.036916e-05 -333.69487 0 1591700 -333.69487 -333.69487 -5.6795075e-08 2.7038352e-07 -1.8272514e-07 -2.580436e-07 -333.69487 0 1591800 -333.69487 -333.69487 -9.7550074e-10 -3.006656e-09 -9.8541329e-10 1.0655671e-09 -333.69487 0 1591890 -333.69487 -333.69487 1.6249146e-09 1.9749159e-09 3.1503724e-09 -2.5054443e-10 -333.69487 0 Loop time of 28.6073 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 = -333.693618258 -333.694870438 -333.694870438 Force two-norm initial, final = 0.588261 5.51221e-12 Force max component initial, final = 0.535454 3.77004e-12 Final line search alpha, max atom move = 1 3.77004e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.062 | 26.062 | 26.062 | 0.0 | 91.10 Neigh | 0.64546 | 0.64546 | 0.64546 | 0.0 | 2.26 Comm | 0.58874 | 0.58874 | 0.58874 | 0.0 | 2.06 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0022459 | 0.0022459 | 0.0022459 | 0.0 | 0.01 Other | | 1.309 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46090 ave 46090 max 46090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46090 Ave neighs/atom = 397.328 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 : 1591890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591890 -333.7761 -333.7761 -105.66502 210.16989 47.998572 -575.16354 -333.7761 0 1591900 -333.77762 -333.77762 57.655749 123.54816 -134.18123 183.60032 -333.77762 0 1592000 -333.77819 -333.77819 1.1750174 4.166097 5.4291049 -6.0701497 -333.77819 0 1592100 -333.77822 -333.77822 -0.93566707 -1.6721815 -0.48448419 -0.65033554 -333.77822 0 1592200 -333.77822 -333.77822 -0.9696854 -0.8654415 -1.4853815 -0.55823318 -333.77822 0 1592300 -333.77822 -333.77822 -0.29637043 -0.3706934 -0.27478964 -0.24362824 -333.77822 0 1592379 -333.77822 -333.77822 -0.006761149 -0.012127153 -0.022326689 0.014170395 -333.77822 0 Loop time of 14.7218 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.776103777 -333.778216601 -333.778216601 Force two-norm initial, final = 0.759054 7.17032e-05 Force max component initial, final = 0.688268 2.67131e-05 Final line search alpha, max atom move = 1 2.67131e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.012 | 13.012 | 13.012 | 0.0 | 88.38 Neigh | 0.81692 | 0.81692 | 0.81692 | 0.0 | 5.55 Comm | 0.30666 | 0.30666 | 0.30666 | 0.0 | 2.08 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.021487 | 0.021487 | 0.021487 | 0.0 | 0.15 Other | | 0.565 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46085 ave 46085 max 46085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46085 Ave neighs/atom = 397.284 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 : 1592379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592379 -333.8769 -333.8769 -121.24868 259.55838 57.78339 -681.0878 -333.8769 0 1592400 -333.87947 -333.87947 44.164086 1.0061216 31.677363 99.808772 -333.87947 0 1592500 -333.87997 -333.87997 -5.9096656 -45.159082 -0.31374666 27.743832 -333.87997 0 1592600 -333.88 -333.88 2.2042723 1.7465494 0.10772218 4.7585453 -333.88 0 1592700 -333.88 -333.88 0.38590918 -0.79051172 1.598161 0.35007824 -333.88 0 1592800 -333.88001 -333.88001 0.60892035 0.15353734 0.72514312 0.9480806 -333.88001 0 1592900 -333.88001 -333.88001 -0.25251513 -0.16258168 -0.23802129 -0.35694243 -333.88001 0 1593000 -333.88001 -333.88001 0.0038394819 -0.073486459 0.17719986 -0.092194958 -333.88001 0 1593100 -333.88001 -333.88001 0.010518494 0.19459187 -0.1791985 0.01616211 -333.88001 0 1593200 -333.88001 -333.88001 0.0018278881 0.0028020843 0.0017775194 0.00090406052 -333.88001 0 1593300 -333.88001 -333.88001 -0.0067302762 -0.0049684675 -0.012807416 -0.0024149447 -333.88001 0 1593349 -333.88001 -333.88001 -0.00012104116 0.00049123134 -0.0012516628 0.00039730796 -333.88001 0 Loop time of 28.1662 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 = -333.876899258 -333.880005285 -333.880005285 Force two-norm initial, final = 0.9042 1.69048e-06 Force max component initial, final = 0.81486 1.49723e-06 Final line search alpha, max atom move = 1 1.49723e-06 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.473 | 25.473 | 25.473 | 0.0 | 90.44 Neigh | 0.9335 | 0.9335 | 0.9335 | 0.0 | 3.31 Comm | 0.40355 | 0.40355 | 0.40355 | 0.0 | 1.43 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.002126 | 0.002126 | 0.002126 | 0.0 | 0.01 Other | | 1.354 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46052 ave 46052 max 46052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46052 Ave neighs/atom = 397 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 : 1593349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593349 -333.99409 -333.99409 -147.74435 278.93911 72.173831 -794.34598 -333.99409 0 1593400 -333.99795 -333.99795 -7.4314108 -4.666437 -36.530893 18.903097 -333.99795 0 1593500 -333.99827 -333.99827 0.60346708 0.73498376 0.92512231 0.15029518 -333.99827 0 1593600 -333.99828 -333.99828 0.53685142 0.45063461 -0.075397759 1.2353174 -333.99828 0 1593700 -333.99829 -333.99829 0.51161361 0.47146756 0.54359595 0.51977731 -333.99829 0 1593800 -333.99829 -333.99829 -0.20144104 -0.080194445 -0.47029369 -0.053834989 -333.99829 0 1593900 -333.99829 -333.99829 -0.00017495631 0.00042241061 -0.0022444864 0.0012972069 -333.99829 0 1594000 -333.99829 -333.99829 0.00032916865 0.00016991314 0.00022205981 0.000595533 -333.99829 0 1594100 -333.99829 -333.99829 5.945896e-06 2.3419968e-05 -1.3739357e-05 8.1570779e-06 -333.99829 0 1594153 -333.99829 -333.99829 4.5401261e-08 -8.1941596e-08 2.0934739e-07 8.7979909e-09 -333.99829 0 Loop time of 23.4992 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.994092346 -333.99828655 -333.99828655 Force two-norm initial, final = 1.04442 2.79658e-10 Force max component initial, final = 0.950135 2.50352e-10 Final line search alpha, max atom move = 1 2.50352e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.176 | 21.176 | 21.176 | 0.0 | 90.11 Neigh | 0.93641 | 0.93641 | 0.93641 | 0.0 | 3.98 Comm | 0.35661 | 0.35661 | 0.35661 | 0.0 | 1.52 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0018268 | 0.0018268 | 0.0018268 | 0.0 | 0.01 Other | | 1.028 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46084 ave 46084 max 46084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46084 Ave neighs/atom = 397.276 Neighbor list builds = 99 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594153 -334.12464 -334.12464 -166.00666 288.64692 88.731955 -875.39885 -334.12464 0 1594200 -334.12939 -334.12939 24.665832 28.388876 40.55969 5.0489312 -334.12939 0 1594300 -334.12985 -334.12985 3.5306215 5.1032789 17.676234 -12.187648 -334.12985 0 1594400 -334.12989 -334.12989 5.0595703 6.3866398 3.6019391 5.190132 -334.12989 0 1594500 -334.1299 -334.1299 0.44094996 -1.0132946 -1.2518335 3.5879781 -334.1299 0 1594600 -334.1299 -334.1299 0.18800835 0.58281477 0.96356206 -0.98235177 -334.1299 0 1594700 -334.1299 -334.1299 0.085508904 -0.14232971 0.50472026 -0.10586384 -334.1299 0 1594794 -334.1299 -334.1299 0.021771871 0.036492198 0.013508264 0.015315152 -334.1299 0 Loop time of 20.3493 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.124638861 -334.129899224 -334.129899224 Force two-norm initial, final = 1.14487 7.48042e-05 Force max component initial, final = 1.0468 4.36129e-05 Final line search alpha, max atom move = 1 4.36129e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.523 | 16.523 | 16.523 | 0.0 | 81.20 Neigh | 2.359 | 2.359 | 2.359 | 0.0 | 11.59 Comm | 0.49374 | 0.49374 | 0.49374 | 0.0 | 2.43 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0015087 | 0.0015087 | 0.0015087 | 0.0 | 0.01 Other | | 0.972 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 397.31 Neighbor list builds = 250 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594794 -334.26517 -334.26517 -171.39039 281.79767 107.18773 -903.15657 -334.26517 0 1594800 -334.269 -334.269 -55.229279 -55.688481 -152.29356 42.294202 -334.269 0 1594900 -334.27096 -334.27096 1.7369849 -2.0308014 7.9866814 -0.74492521 -334.27096 0 1595000 -334.27106 -334.27106 2.4137414 2.6557535 2.7250987 1.860372 -334.27106 0 1595100 -334.27107 -334.27107 1.932597 3.3123646 2.5974354 -0.11200892 -334.27107 0 1595200 -334.27107 -334.27107 0.061616019 0.87016339 -0.83937796 0.15406263 -334.27107 0 1595300 -334.27107 -334.27107 0.039407194 0.049205029 0.076086948 -0.0070703933 -334.27107 0 1595400 -334.27107 -334.27107 -0.0012775754 0.0033365292 -0.0028341509 -0.0043351044 -334.27107 0 1595500 -334.27107 -334.27107 0.0036057709 0.0037792392 0.0037438501 0.0032942234 -334.27107 0 1595600 -334.27107 -334.27107 4.5782522e-09 -3.8977015e-07 -8.1984097e-07 1.2233459e-06 -334.27107 0 1595700 -334.27107 -334.27107 -6.3090938e-10 2.0857869e-09 -7.9578678e-10 -3.1827282e-09 -334.27107 0 1595732 -334.27107 -334.27107 2.1148533e-09 -5.7551987e-09 2.417054e-09 9.6827045e-09 -334.27107 0 Loop time of 27.2337 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 = -334.265172911 -334.27106629 -334.27106629 Force two-norm initial, final = 1.17921 1.60985e-11 Force max component initial, final = 1.07964 1.15774e-11 Final line search alpha, max atom move = 1 1.15774e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.817 | 24.817 | 24.817 | 0.0 | 91.12 Neigh | 0.66023 | 0.66023 | 0.66023 | 0.0 | 2.42 Comm | 0.66804 | 0.66804 | 0.66804 | 0.0 | 2.45 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.018349 | 0.018349 | 0.018349 | 0.0 | 0.07 Other | | 1.07 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46148 ave 46148 max 46148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46148 Ave neighs/atom = 397.828 Neighbor list builds = 89 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 : 1595732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595732 -334.41015 -334.41015 -186.95751 233.29586 143.04699 -937.21539 -334.41015 0 1595800 -334.4163 -334.4163 -60.10708 -55.97613 -50.667569 -73.677542 -334.4163 0 1595900 -334.41641 -334.41641 -1.5656992 -2.9804939 -3.3709333 1.6543295 -334.41641 0 1596000 -334.41642 -334.41642 -1.8939253 -2.5824466 -1.7948674 -1.3044619 -334.41642 0 1596100 -334.41642 -334.41642 -0.34405769 0.25245965 -0.29076686 -0.99386586 -334.41642 0 1596200 -334.41642 -334.41642 -0.1318295 0.15900494 0.22657564 -0.78106909 -334.41642 0 1596300 -334.41642 -334.41642 -0.044074871 -0.079677557 -0.16474839 0.11220133 -334.41642 0 1596400 -334.41642 -334.41642 -0.047228508 -0.056803669 0.099583845 -0.1844657 -334.41642 0 1596500 -334.41642 -334.41642 -0.0049064958 -0.066006792 -0.043945858 0.095233163 -334.41642 0 1596519 -334.41642 -334.41642 0.0013752987 0.0016005785 0.00065252165 0.001872796 -334.41642 0 Loop time of 22.6177 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 = -334.410146973 -334.4164162 -334.4164162 Force two-norm initial, final = 1.20866 4.81652e-06 Force max component initial, final = 1.12001 2.23859e-06 Final line search alpha, max atom move = 1 2.23859e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.492 | 20.492 | 20.492 | 0.0 | 90.60 Neigh | 0.6297 | 0.6297 | 0.6297 | 0.0 | 2.78 Comm | 0.38495 | 0.38495 | 0.38495 | 0.0 | 1.70 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0017748 | 0.0017748 | 0.0017748 | 0.0 | 0.01 Other | | 1.109 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46229 ave 46229 max 46229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46229 Ave neighs/atom = 398.526 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 : 1596519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596519 -334.55342 -334.55342 -172.52252 204.86218 173.7878 -896.21755 -334.55342 0 1596600 -334.55929 -334.55929 1.7401442 -0.68268324 12.566081 -6.6629652 -334.55929 0 1596700 -334.55943 -334.55943 -0.37977884 1.9812363 -3.0834255 -0.037147333 -334.55943 0 1596800 -334.55943 -334.55943 -0.60270052 1.227562 -2.2482008 -0.78746284 -334.55943 0 1596900 -334.55943 -334.55943 -0.13722963 -1.583058 1.0576354 0.11373373 -334.55943 0 1597000 -334.55943 -334.55943 -0.0059689817 0.00027440672 0.022963691 -0.041145043 -334.55943 0 1597100 -334.55943 -334.55943 -0.011117238 -0.0036158354 -0.013037968 -0.016697909 -334.55943 0 1597200 -334.55943 -334.55943 -7.9290536e-05 -0.00015033375 -0.00031611105 0.00022857319 -334.55943 0 1597242 -334.55943 -334.55943 -0.00046451423 -0.00051504633 -0.00042825368 -0.00045024267 -334.55943 0 Loop time of 21.2872 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 = -334.55342167 -334.559431574 -334.559431574 Force two-norm initial, final = 1.15945 9.72838e-07 Force max component initial, final = 1.07068 6.14991e-07 Final line search alpha, max atom move = 1 6.14991e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.04 | 19.04 | 19.04 | 0.0 | 89.45 Neigh | 0.76661 | 0.76661 | 0.76661 | 0.0 | 3.60 Comm | 0.34934 | 0.34934 | 0.34934 | 0.0 | 1.64 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.0016565 | 0.0016565 | 0.0016565 | 0.0 | 0.01 Other | | 1.129 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46221 ave 46221 max 46221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46221 Ave neighs/atom = 398.457 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 : 1597242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597242 -334.68771 -334.68771 -167.08542 119.32224 206.46784 -827.04634 -334.68771 0 1597300 -334.6927 -334.6927 -10.245299 17.881908 -30.559538 -18.058268 -334.6927 0 1597400 -334.69296 -334.69296 -6.7379355 -8.5229331 0.62113837 -12.312012 -334.69296 0 1597500 -334.69297 -334.69297 0.023406807 -0.36947939 -1.1960824 1.6357822 -334.69297 0 1597600 -334.69297 -334.69297 2.2229752 1.6263559 2.8673509 2.1752187 -334.69297 0 1597700 -334.69297 -334.69297 0.0012679707 -0.0020275091 0.003055543 0.0027758783 -334.69297 0 1597708 -334.69297 -334.69297 -0.0057587537 -0.007133445 -0.0032097383 -0.0069330779 -334.69297 0 Loop time of 14.3069 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.687712674 -334.692972351 -334.692972351 Force two-norm initial, final = 1.06731 2.0297e-05 Force max component initial, final = 0.98776 8.51604e-06 Final line search alpha, max atom move = 1 8.51604e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.551 | 12.551 | 12.551 | 0.0 | 87.72 Neigh | 0.94995 | 0.94995 | 0.94995 | 0.0 | 6.64 Comm | 0.22603 | 0.22603 | 0.22603 | 0.0 | 1.58 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.01 Other | | 0.5791 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46018 ave 46018 max 46018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46018 Ave neighs/atom = 396.707 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597708 -334.80551 -334.80551 -146.13662 26.969646 248.37897 -713.75849 -334.80551 0 1597800 -334.80949 -334.80949 3.7920651 0.985693 0.29883628 10.091666 -334.80949 0 1597900 -334.80954 -334.80954 3.6363362 0.35031725 4.4421682 6.1165232 -334.80954 0 1598000 -334.80955 -334.80955 0.89533057 0.57413176 1.6598744 0.45198553 -334.80955 0 1598100 -334.80955 -334.80955 -0.8257916 -0.014587139 -2.6080202 0.14523255 -334.80955 0 1598200 -334.80955 -334.80955 0.099388363 -0.037080069 -0.090764014 0.42600917 -334.80955 0 1598300 -334.80955 -334.80955 0.12265694 -0.09859166 -0.020542349 0.48710483 -334.80955 0 1598400 -334.80955 -334.80955 0.08479707 0.12570018 0.027798951 0.10089209 -334.80955 0 1598497 -334.80955 -334.80955 -0.0011232558 -0.0011781286 -0.00082807357 -0.0013635652 -334.80955 0 Loop time of 23.3346 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 = -334.805510873 -334.809547863 -334.809547863 Force two-norm initial, final = 0.937008 5.48295e-06 Force max component initial, final = 0.852238 1.62851e-06 Final line search alpha, max atom move = 1 1.62851e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.794 | 20.794 | 20.794 | 0.0 | 89.11 Neigh | 1.1212 | 1.1212 | 1.1212 | 0.0 | 4.80 Comm | 0.26043 | 0.26043 | 0.26043 | 0.0 | 1.12 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0017629 | 0.0017629 | 0.0017629 | 0.0 | 0.01 Other | | 1.157 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46026 ave 46026 max 46026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46026 Ave neighs/atom = 396.776 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598497 -334.90001 -334.90001 -114.26176 -73.122906 293.64455 -563.30693 -334.90001 0 1598500 -334.90056 -334.90056 -1.8438917 515.02207 -354.63159 -165.92215 -334.90056 0 1598600 -334.90257 -334.90257 -19.795805 -11.888708 -15.590192 -31.908517 -334.90257 0 1598700 -334.90262 -334.90262 -1.6603288 -4.128358 -2.0309049 1.1782763 -334.90262 0 1598800 -334.90262 -334.90262 -0.35583509 0.17670844 -0.3447991 -0.89941461 -334.90262 0 1598900 -334.90262 -334.90262 0.058253819 -0.035746662 0.10312038 0.10738774 -334.90262 0 1599000 -334.90262 -334.90262 0.003274187 0.022995583 0.02259568 -0.035768702 -334.90262 0 1599100 -334.90262 -334.90262 9.4785971e-06 -0.00019547451 -0.0003459746 0.0005698849 -334.90262 0 1599200 -334.90262 -334.90262 5.1416866e-05 2.7470283e-05 2.3955953e-05 0.00010282436 -334.90262 0 1599300 -334.90262 -334.90262 -6.7776509e-08 -2.4219924e-07 -1.6124638e-07 2.0011609e-07 -334.90262 0 1599400 -334.90262 -334.90262 -5.8362793e-09 -4.2546195e-09 -7.6610775e-09 -5.5931408e-09 -334.90262 0 1599409 -334.90262 -334.90262 4.6879143e-09 -1.0022969e-09 4.3351286e-09 1.0730911e-08 -334.90262 0 Loop time of 26.5518 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 = -334.900009212 -334.902620552 -334.902620552 Force two-norm initial, final = 0.789185 1.399e-11 Force max component initial, final = 0.672451 1.28128e-11 Final line search alpha, max atom move = 1 1.28128e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.942 | 23.942 | 23.942 | 0.0 | 90.17 Neigh | 0.62881 | 0.62881 | 0.62881 | 0.0 | 2.37 Comm | 0.71941 | 0.71941 | 0.71941 | 0.0 | 2.71 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.0020647 | 0.0020647 | 0.0020647 | 0.0 | 0.01 Other | | 1.259 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46010 ave 46010 max 46010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46010 Ave neighs/atom = 396.638 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 : 1599409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599409 -334.96642 -334.96642 -72.038907 -161.82132 333.28504 -387.58044 -334.96642 0 1599500 -334.96774 -334.96774 2.5208563 -1.9168052 4.5741515 4.9052227 -334.96774 0 1599600 -334.96776 -334.96776 -0.33315468 -0.84724115 -0.51404852 0.36182563 -334.96776 0 1599700 -334.96776 -334.96776 0.051590636 -0.016788973 0.034034934 0.13752595 -334.96776 0 1599745 -334.96776 -334.96776 -0.00012917351 0.010181309 -0.018645294 0.008076465 -334.96776 0 Loop time of 9.94437 on 1 procs for 336 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 = -334.966423165 -334.967760468 -334.967760468 Force two-norm initial, final = 0.655272 3.46557e-05 Force max component initial, final = 0.462601 2.22452e-05 Final line search alpha, max atom move = 1 2.22452e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.097 | 9.097 | 9.097 | 0.0 | 91.48 Neigh | 0.34356 | 0.34356 | 0.34356 | 0.0 | 3.45 Comm | 0.068572 | 0.068572 | 0.068572 | 0.0 | 0.69 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.01 Other | | 0.4344 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46054 ave 46054 max 46054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46054 Ave neighs/atom = 397.017 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599745 -335.00321 -335.00321 -36.923636 -258.44595 358.77081 -211.09577 -335.00321 0 1599800 -335.0037 -335.0037 5.3162408 2.0446947 3.7787545 10.125273 -335.0037 0 1599900 -335.00372 -335.00372 0.52567858 0.42709755 0.65321625 0.49672192 -335.00372 0 1600000 -335.00372 -335.00372 0.13147025 -0.61948087 0.42582088 0.58807075 -335.00372 0 1600100 -335.00372 -335.00372 -1.1905472 -1.1027663 -1.0556417 -1.4132336 -335.00372 0 1600200 -335.00372 -335.00372 -0.07548965 -0.12704766 -0.087435281 -0.011986011 -335.00372 0 1600300 -335.00372 -335.00372 -0.0013421579 0.00091902683 0.00073469137 -0.005680192 -335.00372 0 1600400 -335.00372 -335.00372 0.00024851281 0.0016565405 -0.00080139937 -0.00010960269 -335.00372 0 1600443 -335.00372 -335.00372 -0.0003545472 0.0022398396 -0.0024730441 -0.0008304371 -335.00372 0 Loop time of 19.6604 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 = -335.003214197 -335.003720798 -335.003720798 Force two-norm initial, final = 0.590061 4.14327e-06 Force max component initial, final = 0.428171 2.95024e-06 Final line search alpha, max atom move = 1 2.95024e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.129 | 18.129 | 18.129 | 0.0 | 92.21 Neigh | 0.23598 | 0.23598 | 0.23598 | 0.0 | 1.20 Comm | 0.37668 | 0.37668 | 0.37668 | 0.0 | 1.92 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 0.01 Other | | 0.9165 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46092 ave 46092 max 46092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46092 Ave neighs/atom = 397.345 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 : 1600443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600443 -335.0122 -335.0122 -7.0659409 -342.36083 370.08338 -48.920363 -335.0122 0 1600500 -335.01239 -335.01239 -3.5920092 1.6928247 -1.621454 -10.847398 -335.01239 0 1600600 -335.01239 -335.01239 0.27192757 0.8456355 1.0193698 -1.0492227 -335.01239 0 1600700 -335.01239 -335.01239 -0.080463929 -0.97734895 0.61698436 0.1189728 -335.01239 0 1600800 -335.01239 -335.01239 -0.00077065002 0.055979252 -0.031004152 -0.02728705 -335.01239 0 1600856 -335.01239 -335.01239 -0.01411328 0.01234244 -0.034829854 -0.019852426 -335.01239 0 Loop time of 11.9106 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 = -335.012203653 -335.012391463 -335.012391463 Force two-norm initial, final = 0.604946 5.30231e-05 Force max component initial, final = 0.44165 4.15494e-05 Final line search alpha, max atom move = 1 4.15494e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.814 | 10.814 | 10.814 | 0.0 | 90.79 Neigh | 0.26615 | 0.26615 | 0.26615 | 0.0 | 2.23 Comm | 0.25657 | 0.25657 | 0.25657 | 0.0 | 2.15 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.01 Other | | 0.5731 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7425 ave 7425 max 7425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46204 ave 46204 max 46204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46204 Ave neighs/atom = 398.31 Neighbor list builds = 37 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 : 1600856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600856 -334.99812 -334.99812 14.380764 -402.8195 362.5489 83.412891 -334.99812 0 1600900 -334.99835 -334.99835 -4.4679939 -1.4912369 -1.9429246 -9.9698202 -334.99835 0 1601000 -334.99836 -334.99836 1.873748 0.44648888 2.3990091 2.775746 -334.99836 0 1601100 -334.99836 -334.99836 0.15151519 0.05907587 0.68223865 -0.28676894 -334.99836 0 1601200 -334.99836 -334.99836 -0.32693661 -0.028323115 -0.59918687 -0.35329985 -334.99836 0 1601300 -334.99836 -334.99836 0.039293424 0.039743682 0.015966797 0.062169793 -334.99836 0 1601400 -334.99836 -334.99836 1.2700033e-06 -7.804444e-06 6.1795719e-06 5.4348821e-06 -334.99836 0 1601500 -334.99836 -334.99836 -6.175808e-07 -5.4419505e-07 -4.4896787e-08 -1.2636506e-06 -334.99836 0 1601599 -334.99836 -334.99836 -8.2078679e-08 2.0194008e-09 -1.0065871e-07 -1.4759673e-07 -334.99836 0 Loop time of 20.9309 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 = -334.998117804 -334.99835818 -334.99835818 Force two-norm initial, final = 0.655182 2.13545e-10 Force max component initial, final = 0.480712 1.76131e-10 Final line search alpha, max atom move = 1 1.76131e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.931 | 18.931 | 18.931 | 0.0 | 90.45 Neigh | 0.30479 | 0.30479 | 0.30479 | 0.0 | 1.46 Comm | 0.34723 | 0.34723 | 0.34723 | 0.0 | 1.66 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.022024 | 0.022024 | 0.022024 | 0.0 | 0.11 Other | | 1.326 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45866 ave 45866 max 45866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45866 Ave neighs/atom = 395.397 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601599 -335.00283 -335.00283 -2.0489072 5.3916175 13.274626 -24.812965 -335.00283 0 1601600 -335.00283 -335.00283 1.7621589 -0.10699017 1.5757958 3.8176712 -335.00283 0 1601700 -335.00283 -335.00283 -0.18891172 0.46775591 0.0712669 -1.105758 -335.00283 0 1601800 -335.00283 -335.00283 -0.065307457 -0.13905319 0.031901058 -0.088770238 -335.00283 0 1601900 -335.00283 -335.00283 -0.027483311 -0.049078802 0.0068774588 -0.040248588 -335.00283 0 1601972 -335.00283 -335.00283 -0.04980642 -0.084934114 -0.048872139 -0.015613009 -335.00283 0 Loop time of 10.4936 on 1 procs for 373 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.002829027 -335.002834659 -335.002834659 Force two-norm initial, final = 0.0355104 0.000119126 Force max component initial, final = 0.0296115 0.000101359 Final line search alpha, max atom move = 1 0.000101359 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8577 | 9.8577 | 9.8577 | 0.0 | 93.94 Neigh | 0.0029671 | 0.0029671 | 0.0029671 | 0.0 | 0.03 Comm | 0.20553 | 0.20553 | 0.20553 | 0.0 | 1.96 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.01 Other | | 0.4264 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45849 ave 45849 max 45849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45849 Ave neighs/atom = 395.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601972 -334.97281 -334.97281 30.67372 -426.14132 342.46191 175.70058 -334.97281 0 1602000 -334.97321 -334.97321 -3.6242392 -7.1028504 9.4092514 -13.179119 -334.97321 0 1602100 -334.97324 -334.97324 -1.3496911 0.28981998 -1.9800153 -2.3588778 -334.97324 0 1602200 -334.97324 -334.97324 -0.29153926 0.47928671 -0.28102572 -1.0728788 -334.97324 0 1602300 -334.97324 -334.97324 -0.37835158 -0.85822827 0.10466764 -0.38149409 -334.97324 0 1602400 -334.97324 -334.97324 -0.044862539 -0.036273871 -0.045089007 -0.053224738 -334.97324 0 1602500 -334.97324 -334.97324 -0.015783575 -0.015812484 -0.021051231 -0.010487012 -334.97324 0 1602523 -334.97324 -334.97324 0.0021608419 0.0059908011 -0.0012106203 0.001702345 -334.97324 0 Loop time of 15.8802 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 = -334.972813025 -334.973239303 -334.973239303 Force two-norm initial, final = 0.688337 8.12258e-06 Force max component initial, final = 0.508551 7.15259e-06 Final line search alpha, max atom move = 1 7.15259e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.662 | 14.662 | 14.662 | 0.0 | 92.33 Neigh | 0.30462 | 0.30462 | 0.30462 | 0.0 | 1.92 Comm | 0.18336 | 0.18336 | 0.18336 | 0.0 | 1.15 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.01 Other | | 0.729 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45655 ave 45655 max 45655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45655 Ave neighs/atom = 393.578 Neighbor list builds = 43 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602523 -334.93382 -334.93382 42.614696 -398.77804 309.48023 217.14189 -334.93382 0 1602600 -334.93437 -334.93437 0.13823654 1.3669249 15.139909 -16.092124 -334.93437 0 1602700 -334.93438 -334.93438 -1.0019534 -0.30598845 -0.33476782 -2.3651038 -334.93438 0 1602800 -334.93438 -334.93438 -0.27539054 -0.51725353 -0.30129838 -0.0076197106 -334.93438 0 1602900 -334.93438 -334.93438 -0.18478516 -0.051478201 -0.46661666 -0.03626061 -334.93438 0 1603000 -334.93438 -334.93438 0.00013219288 0.0051301347 0.0021353015 -0.0068688575 -334.93438 0 1603061 -334.93438 -334.93438 -0.00494344 -0.0081844466 -0.005845663 -0.00080021052 -334.93438 0 Loop time of 15.5809 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.933815081 -334.934378387 -334.934378387 Force two-norm initial, final = 0.661245 1.73597e-05 Force max component initial, final = 0.475915 9.77192e-06 Final line search alpha, max atom move = 1 9.77192e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.535 | 14.535 | 14.535 | 0.0 | 93.29 Neigh | 0.30952 | 0.30952 | 0.30952 | 0.0 | 1.99 Comm | 0.1743 | 0.1743 | 0.1743 | 0.0 | 1.12 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.01 Other | | 0.5603 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45639 ave 45639 max 45639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45639 Ave neighs/atom = 393.44 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 : 1603061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603061 -334.89245 -334.89245 52.703501 -352.4792 272.15461 238.43509 -334.89245 0 1603100 -334.89301 -334.89301 24.215443 12.189788 35.89236 24.564179 -334.89301 0 1603200 -334.89304 -334.89304 0.18655395 -0.76205316 0.98337203 0.33834299 -334.89304 0 1603300 -334.89304 -334.89304 -0.035248603 -0.28235088 -0.1184206 0.29502568 -334.89304 0 1603400 -334.89304 -334.89304 -0.0036835456 0.0016244715 -0.008398131 -0.0042769774 -334.89304 0 1603500 -334.89304 -334.89304 -2.8275451e-06 -8.7729303e-06 3.8539116e-06 -3.5636167e-06 -334.89304 0 1603600 -334.89304 -334.89304 -7.3056272e-09 2.6878989e-08 -1.1729e-07 6.8494133e-08 -334.89304 0 1603610 -334.89304 -334.89304 -7.1098011e-09 -6.0387276e-08 4.8424665e-09 3.4215407e-08 -334.89304 0 Loop time of 15.7531 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.892447707 -334.893039668 -334.893039668 Force two-norm initial, final = 0.609666 9.01745e-11 Force max component initial, final = 0.420688 7.21014e-11 Final line search alpha, max atom move = 1 7.21014e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.118 | 14.118 | 14.118 | 0.0 | 89.62 Neigh | 0.31472 | 0.31472 | 0.31472 | 0.0 | 2.00 Comm | 0.26824 | 0.26824 | 0.26824 | 0.0 | 1.70 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.017514 | 0.017514 | 0.017514 | 0.0 | 0.11 Other | | 1.034 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45626 ave 45626 max 45626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45626 Ave neighs/atom = 393.328 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 : 1603610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603610 -334.85418 -334.85418 49.356821 -307.83521 219.32426 236.58141 -334.85418 0 1603700 -334.85468 -334.85468 -0.0545117 1.4438665 -0.78092355 -0.82647802 -334.85468 0 1603800 -334.85468 -334.85468 -0.29056 -1.08405 0.52903839 -0.31666839 -334.85468 0 1603900 -334.85468 -334.85468 0.014337458 0.0082810344 -0.030221397 0.064952737 -334.85468 0 1604000 -334.85468 -334.85468 -3.7963585e-05 0.00054805177 0.00025813809 -0.00092008062 -334.85468 0 1604055 -334.85468 -334.85468 9.7949153e-07 -1.5114337e-05 -1.4385966e-05 3.2438778e-05 -334.85468 0 Loop time of 12.9254 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.854179203 -334.854678977 -334.854678977 Force two-norm initial, final = 0.538798 4.62182e-08 Force max component initial, final = 0.367431 3.87156e-08 Final line search alpha, max atom move = 1 3.87156e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.623 | 11.623 | 11.623 | 0.0 | 89.92 Neigh | 0.37328 | 0.37328 | 0.37328 | 0.0 | 2.89 Comm | 0.17864 | 0.17864 | 0.17864 | 0.0 | 1.38 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.041644 | 0.041644 | 0.041644 | 0.0 | 0.32 Other | | 0.7085 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45604 ave 45604 max 45604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45604 Ave neighs/atom = 393.138 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 : 1604055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604055 -334.82347 -334.82347 26.388819 -248.25726 160.44212 166.98159 -334.82347 0 1604100 -334.82376 -334.82376 3.0152133 4.9394823 -13.142764 17.248922 -334.82376 0 1604200 -334.82377 -334.82377 -0.43276468 -0.58479566 -0.37437667 -0.33912172 -334.82377 0 1604300 -334.82377 -334.82377 -0.22003232 0.021768803 -0.078065676 -0.6038001 -334.82377 0 1604400 -334.82377 -334.82377 -0.067525404 -0.0093740232 -0.10900794 -0.08419425 -334.82377 0 1604500 -334.82377 -334.82377 -0.021453038 -0.054781639 -0.012737633 0.0031601595 -334.82377 0 1604600 -334.82377 -334.82377 -0.00035983595 -0.00088777209 -8.9581445e-05 -0.00010215432 -334.82377 0 1604700 -334.82377 -334.82377 -6.4658141e-06 -8.440629e-06 -6.7451035e-06 -4.2117099e-06 -334.82377 0 1604800 -334.82377 -334.82377 1.0806274e-07 -7.8159757e-07 1.0369345e-07 1.0020923e-06 -334.82377 0 1604900 -334.82377 -334.82377 -1.6396065e-10 1.2064721e-09 -3.8124702e-10 -1.317107e-09 -334.82377 0 1604934 -334.82377 -334.82377 -5.8923491e-09 5.6919e-09 -1.1551094e-08 -1.1817853e-08 -334.82377 0 Loop time of 25.0032 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.823472509 -334.823767255 -334.823767255 Force two-norm initial, final = 0.410642 2.45897e-11 Force max component initial, final = 0.296339 1.41057e-11 Final line search alpha, max atom move = 1 1.41057e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.985 | 22.985 | 22.985 | 0.0 | 91.93 Neigh | 0.20795 | 0.20795 | 0.20795 | 0.0 | 0.83 Comm | 0.46633 | 0.46633 | 0.46633 | 0.0 | 1.87 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.022293 | 0.022293 | 0.022293 | 0.0 | 0.09 Other | | 1.321 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45612 ave 45612 max 45612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45612 Ave neighs/atom = 393.207 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 : 1604934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604934 -334.80362 -334.80362 2.0203386 -186.67114 90.489844 102.24231 -334.80362 0 1605000 -334.80374 -334.80374 0.83634328 1.2827148 0.389363 0.83695202 -334.80374 0 1605100 -334.80375 -334.80375 -0.3753436 0.048160616 -0.5625851 -0.61160632 -334.80375 0 1605200 -334.80375 -334.80375 -0.019221405 -0.046677384 -0.014009048 0.003022217 -334.80375 0 1605300 -334.80375 -334.80375 -0.10716653 -0.095558706 -0.12380808 -0.1021328 -334.80375 0 1605400 -334.80375 -334.80375 0.00069084259 0.00059072969 0.0017235175 -0.00024171942 -334.80375 0 1605500 -334.80375 -334.80375 1.6680417e-07 -2.2840842e-07 4.9409161e-07 2.3472931e-07 -334.80375 0 1605600 -334.80375 -334.80375 5.2687636e-08 5.8344975e-08 2.520497e-07 -1.5233177e-07 -334.80375 0 1605700 -334.80375 -334.80375 4.9604687e-09 2.4719172e-09 3.8789885e-09 8.5305002e-09 -334.80375 0 1605720 -334.80375 -334.80375 -5.7507528e-09 -1.6261947e-08 6.3661825e-09 -7.3564937e-09 -334.80375 0 Loop time of 22.231 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 = -334.803623259 -334.803745672 -334.803745672 Force two-norm initial, final = 0.279322 2.33823e-11 Force max component initial, final = 0.222833 1.94153e-11 Final line search alpha, max atom move = 1 1.94153e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.685 | 20.685 | 20.685 | 0.0 | 93.04 Neigh | 0.13686 | 0.13686 | 0.13686 | 0.0 | 0.62 Comm | 0.36169 | 0.36169 | 0.36169 | 0.0 | 1.63 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0017729 | 0.0017729 | 0.0017729 | 0.0 | 0.01 Other | | 1.046 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45604 ave 45604 max 45604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45604 Ave neighs/atom = 393.138 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605720 -334.79643 -334.79643 9.81898 -51.711319 34.749705 46.418554 -334.79643 0 1605800 -334.79645 -334.79645 0.33964242 -0.46175693 2.7783465 -1.2976623 -334.79645 0 1605900 -334.79645 -334.79645 -0.08078105 -0.12362405 -0.216719 0.097999896 -334.79645 0 1606000 -334.79645 -334.79645 -0.033939552 -0.028612115 -0.12767997 0.054473426 -334.79645 0 1606100 -334.79645 -334.79645 -0.030203604 -0.028162257 0.12340258 -0.18585113 -334.79645 0 1606177 -334.79645 -334.79645 0.014639595 -0.00044523345 0.015140331 0.029223686 -334.79645 0 Loop time of 12.8744 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796428575 -334.79644978 -334.79644978 Force two-norm initial, final = 0.0943911 3.97925e-05 Force max component initial, final = 0.0617291 3.48845e-05 Final line search alpha, max atom move = 1 3.48845e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.872 | 11.872 | 11.872 | 0.0 | 92.21 Neigh | 0.04955 | 0.04955 | 0.04955 | 0.0 | 0.38 Comm | 0.25303 | 0.25303 | 0.25303 | 0.0 | 1.97 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.01 Other | | 0.6988 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 1606177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606177 -334.80234 -334.80234 -16.989453 29.598891 -29.768232 -50.799018 -334.80234 0 1606200 -334.80235 -334.80235 0.91876842 0.32484092 1.1072455 1.3242188 -334.80235 0 1606300 -334.80236 -334.80236 -0.028058008 -0.10461957 -0.23679053 0.25723608 -334.80236 0 1606400 -334.80236 -334.80236 -0.037528045 0.26886454 -0.02022317 -0.3612255 -334.80236 0 1606500 -334.80236 -334.80236 0.1108726 0.14570035 0.10410596 0.082811491 -334.80236 0 1606526 -334.80236 -334.80236 -0.0024466516 0.00043283456 0.018546241 -0.02631903 -334.80236 0 Loop time of 9.9872 on 1 procs for 349 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.802338783 -334.802356169 -334.802356169 Force two-norm initial, final = 0.0802392 5.62197e-05 Force max component initial, final = 0.0606409 3.14183e-05 Final line search alpha, max atom move = 1 3.14183e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4414 | 9.4414 | 9.4414 | 0.0 | 94.53 Neigh | 0.14315 | 0.14315 | 0.14315 | 0.0 | 1.43 Comm | 0.12767 | 0.12767 | 0.12767 | 0.0 | 1.28 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.01 Other | | 0.274 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45640 ave 45640 max 45640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45640 Ave neighs/atom = 393.448 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 : 1606526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606526 -334.82082 -334.82082 -12.141809 149.81031 -85.148017 -101.08772 -334.82082 0 1606600 -334.82093 -334.82093 4.8778386 2.4099962 7.4017922 4.8217275 -334.82093 0 1606700 -334.82093 -334.82093 0.073182238 -0.47776591 0.19613029 0.50118233 -334.82093 0 1606800 -334.82093 -334.82093 -0.028826098 -0.041510749 0.014024009 -0.058991553 -334.82093 0 1606900 -334.82093 -334.82093 -0.00055517029 -0.0048617457 -0.0046696382 0.0078658731 -334.82093 0 1607000 -334.82093 -334.82093 6.9037237e-05 7.3960402e-05 6.53477e-05 6.7803608e-05 -334.82093 0 1607058 -334.82093 -334.82093 -3.4729108e-07 -1.184422e-05 -5.5185187e-06 1.6320865e-05 -334.82093 0 Loop time of 15.3497 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 = -334.820818208 -334.820931474 -334.820931474 Force two-norm initial, final = 0.241964 2.52559e-08 Force max component initial, final = 0.178831 1.94834e-08 Final line search alpha, max atom move = 1 1.94834e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.834 | 13.834 | 13.834 | 0.0 | 90.12 Neigh | 0.2578 | 0.2578 | 0.2578 | 0.0 | 1.68 Comm | 0.33967 | 0.33967 | 0.33967 | 0.0 | 2.21 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.01 Other | | 0.917 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45676 ave 45676 max 45676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45676 Ave neighs/atom = 393.759 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 : 1607058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607058 -334.85009 -334.85009 -28.933822 224.53059 -153.16983 -158.16223 -334.85009 0 1607100 -334.85036 -334.85036 -6.410941 8.7991654 -15.253467 -12.778522 -334.85036 0 1607200 -334.85037 -334.85037 0.91980745 0.09736196 1.2882619 1.3737985 -334.85037 0 1607300 -334.85037 -334.85037 -1.496084 -2.9699264 -1.0595083 -0.45881724 -334.85037 0 1607400 -334.85037 -334.85037 -0.22448332 -0.59982417 -0.35196383 0.27833806 -334.85037 0 1607500 -334.85037 -334.85037 -0.028305981 -0.051963655 -0.022584814 -0.010369473 -334.85037 0 1607574 -334.85037 -334.85037 -0.0093259418 0.00043658027 -0.010523891 -0.017890515 -334.85037 0 Loop time of 14.79 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.850094717 -334.850367791 -334.850367791 Force two-norm initial, final = 0.380767 2.95285e-05 Force max component initial, final = 0.268019 2.13569e-05 Final line search alpha, max atom move = 1 2.13569e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.717 | 13.717 | 13.717 | 0.0 | 92.75 Neigh | 0.20759 | 0.20759 | 0.20759 | 0.0 | 1.40 Comm | 0.26485 | 0.26485 | 0.26485 | 0.0 | 1.79 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.01 Other | | 0.5988 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45684 ave 45684 max 45684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45684 Ave neighs/atom = 393.828 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 : 1607574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607574 -334.88721 -334.88721 -45.4231 305.99155 -218.23794 -224.02291 -334.88721 0 1607600 -334.88764 -334.88764 1.6558599 3.9868317 0.73405739 0.24669056 -334.88764 0 1607700 -334.88768 -334.88768 -1.8060147 -6.0969772 -1.7646281 2.4435612 -334.88768 0 1607800 -334.88768 -334.88768 -0.24478021 -0.32652845 0.12942276 -0.53723494 -334.88768 0 1607900 -334.88768 -334.88768 0.13615668 0.12993924 -0.033955032 0.31248584 -334.88768 0 1608000 -334.88768 -334.88768 -0.011860558 0.1063084 -0.086819641 -0.055070429 -334.88768 0 1608100 -334.88768 -334.88768 -0.0076921722 -0.020141716 -0.016991333 0.014056533 -334.88768 0 1608107 -334.88768 -334.88768 0.039558708 0.042217939 0.030270961 0.046187223 -334.88768 0 Loop time of 15.3344 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 = -334.887206504 -334.887681947 -334.887681947 Force two-norm initial, final = 0.52847 8.57717e-05 Force max component initial, final = 0.365243 5.51353e-05 Final line search alpha, max atom move = 1 5.51353e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.974 | 13.974 | 13.974 | 0.0 | 91.13 Neigh | 0.4063 | 0.4063 | 0.4063 | 0.0 | 2.65 Comm | 0.31626 | 0.31626 | 0.31626 | 0.0 | 2.06 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.01 Other | | 0.6365 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45747 ave 45747 max 45747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45747 Ave neighs/atom = 394.371 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 : 1608107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608107 -334.92785 -334.92785 -39.062798 362.59646 -267.6906 -212.09425 -334.92785 0 1608200 -334.92841 -334.92841 -1.7027232 -0.9679379 -2.6987204 -1.4415113 -334.92841 0 1608300 -334.92842 -334.92842 -1.2620428 -1.6802043 0.43686542 -2.5427895 -334.92842 0 1608400 -334.92842 -334.92842 -0.63496584 -0.74960098 -0.89732286 -0.25797367 -334.92842 0 1608500 -334.92842 -334.92842 0.014292858 0.045788 0.038541048 -0.041450472 -334.92842 0 1608600 -334.92842 -334.92842 -0.0038650723 0.0049409492 -0.020678608 0.004142442 -334.92842 0 1608633 -334.92842 -334.92842 0.022072189 0.06062302 0.015818458 -0.01022491 -334.92842 0 Loop time of 15.3257 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 = -334.927854649 -334.928417379 -334.928417379 Force two-norm initial, final = 0.600908 7.65605e-05 Force max component initial, final = 0.432782 7.23274e-05 Final line search alpha, max atom move = 1 7.23274e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.584 | 13.584 | 13.584 | 0.0 | 88.63 Neigh | 0.47991 | 0.47991 | 0.47991 | 0.0 | 3.13 Comm | 0.32064 | 0.32064 | 0.32064 | 0.0 | 2.09 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.01 Other | | 0.9402 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45795 ave 45795 max 45795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45795 Ave neighs/atom = 394.784 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 : 1608633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608633 -334.96682 -334.96682 -54.524248 384.88587 -314.44148 -234.01714 -334.96682 0 1608700 -334.96739 -334.96739 4.6097948 4.2153807 6.2128866 3.4011172 -334.96739 0 1608800 -334.96741 -334.96741 -0.13692893 -0.25152112 -0.064677615 -0.094588048 -334.96741 0 1608900 -334.96741 -334.96741 -0.39360847 -0.12731536 -0.47444028 -0.57906978 -334.96741 0 1609000 -334.96741 -334.96741 0.74501091 0.83374502 0.73522263 0.66606508 -334.96741 0 1609100 -334.96741 -334.96741 0.0041998589 -0.0017247661 0.004334814 0.009989529 -334.96741 0 1609200 -334.96741 -334.96741 0.00014065021 0.00011128202 0.00015311288 0.00015755572 -334.96741 0 1609300 -334.96741 -334.96741 3.0731532e-06 2.5830446e-06 4.2500242e-06 2.386391e-06 -334.96741 0 1609313 -334.96741 -334.96741 -2.7717836e-06 -4.0164022e-06 -4.659533e-06 3.6058421e-07 -334.96741 0 Loop time of 19.5224 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 = -334.966815942 -334.967408587 -334.967408587 Force two-norm initial, final = 0.660919 1.19502e-08 Force max component initial, final = 0.459352 5.5623e-09 Final line search alpha, max atom move = 1 5.5623e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.709 | 17.709 | 17.709 | 0.0 | 90.71 Neigh | 0.48843 | 0.48843 | 0.48843 | 0.0 | 2.50 Comm | 0.33643 | 0.33643 | 0.33643 | 0.0 | 1.72 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0014954 | 0.0014954 | 0.0014954 | 0.0 | 0.01 Other | | 0.9869 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45819 ave 45819 max 45819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45819 Ave neighs/atom = 394.991 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 : 1609313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609313 -334.99704 -334.99704 -36.405847 411.90609 -341.93824 -179.18538 -334.99704 0 1609400 -334.99748 -334.99748 3.6714043 0.44398735 5.7671963 4.8030293 -334.99748 0 1609500 -334.99748 -334.99748 -0.3559612 -0.81438438 -0.067276216 -0.18622302 -334.99748 0 1609600 -334.99748 -334.99748 0.20630275 0.78605027 -0.10009809 -0.067043946 -334.99748 0 1609700 -334.99748 -334.99748 -0.080809708 -0.099723455 -0.067079051 -0.075626619 -334.99748 0 1609800 -334.99748 -334.99748 -0.00052154046 -5.9708125e-05 -0.00029115876 -0.0012137545 -334.99748 0 1609900 -334.99748 -334.99748 2.5033127e-05 0.00012651961 -2.2129442e-05 -2.9290791e-05 -334.99748 0 1610000 -334.99748 -334.99748 6.9544756e-07 2.9327026e-07 6.3779762e-07 1.1552748e-06 -334.99748 0 1610023 -334.99748 -334.99748 -1.2333354e-07 -1.3395174e-07 -7.7580739e-08 -1.5846813e-07 -334.99748 0 Loop time of 20.2879 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 = -334.997044835 -334.997479902 -334.997479902 Force two-norm initial, final = 0.676834 2.69119e-09 Force max component initial, final = 0.491562 6.20798e-10 Final line search alpha, max atom move = 1 6.20798e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.466 | 18.466 | 18.466 | 0.0 | 91.02 Neigh | 0.45051 | 0.45051 | 0.45051 | 0.0 | 2.22 Comm | 0.39106 | 0.39106 | 0.39106 | 0.0 | 1.93 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0016279 | 0.0016279 | 0.0016279 | 0.0 | 0.01 Other | | 0.9787 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46059 ave 46059 max 46059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46059 Ave neighs/atom = 397.06 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 : 1610023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610023 -335.01149 -335.01149 -17.011176 398.69001 -364.83244 -84.891096 -335.01149 0 1610100 -335.01174 -335.01174 -1.7393255 -3.6784746 -1.8117996 0.27229754 -335.01174 0 1610200 -335.01174 -335.01174 -0.8612527 0.015329417 -0.58184518 -2.0172423 -335.01174 0 1610300 -335.01174 -335.01174 0.61394091 1.1605127 0.62984866 0.051461398 -335.01174 0 1610400 -335.01174 -335.01174 -0.026722414 -0.91726686 -0.32140039 1.1585 -335.01174 0 1610500 -335.01174 -335.01174 -0.08392397 -0.18406661 -0.081297349 0.013592054 -335.01174 0 1610600 -335.01174 -335.01174 -0.0014094738 0.00059096965 -0.0030804977 -0.0017388935 -335.01174 0 1610690 -335.01174 -335.01174 0.00032760986 0.00043412282 -4.1590436e-08 0.00054874836 -335.01174 0 Loop time of 18.9346 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 = -335.011493312 -335.011737482 -335.011737482 Force two-norm initial, final = 0.653637 1.25472e-06 Force max component initial, final = 0.475767 6.54858e-07 Final line search alpha, max atom move = 1 6.54858e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.493 | 17.493 | 17.493 | 0.0 | 92.38 Neigh | 0.17928 | 0.17928 | 0.17928 | 0.0 | 0.95 Comm | 0.27201 | 0.27201 | 0.27201 | 0.0 | 1.44 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.021804 | 0.021804 | 0.021804 | 0.0 | 0.12 Other | | 0.9687 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46051 ave 46051 max 46051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46051 Ave neighs/atom = 396.991 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 : 1610690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610690 -335.00371 -335.00371 2.8586342 342.75317 -378.14425 43.966973 -335.00371 0 1610700 -335.00389 -335.00389 -25.026104 -25.206463 -22.555053 -27.316796 -335.00389 0 1610800 -335.00389 -335.00389 0.88291537 0.42391161 0.4797477 1.7450868 -335.00389 0 1610900 -335.0039 -335.0039 1.5059694 1.403448 0.58667497 2.5277853 -335.0039 0 1611000 -335.0039 -335.0039 -0.44209908 -0.12838357 -0.082566789 -1.1153469 -335.0039 0 1611100 -335.0039 -335.0039 0.096416293 0.13422315 0.10164269 0.053383035 -335.0039 0 1611200 -335.0039 -335.0039 0.043110529 0.068857249 0.069043781 -0.0085694428 -335.0039 0 1611300 -335.0039 -335.0039 0.0080750739 0.012285062 0.015494445 -0.0035542854 -335.0039 0 1611400 -335.0039 -335.0039 3.8216747e-06 0.00067957912 -0.0007453207 7.7206596e-05 -335.0039 0 1611500 -335.0039 -335.0039 1.7629394e-08 3.7896687e-08 3.8904008e-08 -2.3912513e-08 -335.0039 0 1611505 -335.0039 -335.0039 -2.0159338e-08 6.9108489e-09 1.194396e-07 -1.8682846e-07 -335.0039 0 Loop time of 23.0191 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 = -335.003706851 -335.003896845 -335.003896845 Force two-norm initial, final = 0.611726 2.66863e-10 Force max component initial, final = 0.451239 2.22936e-10 Final line search alpha, max atom move = 1 2.22936e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.32 | 21.32 | 21.32 | 0.0 | 92.62 Neigh | 0.17584 | 0.17584 | 0.17584 | 0.0 | 0.76 Comm | 0.29138 | 0.29138 | 0.29138 | 0.0 | 1.27 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0018377 | 0.0018377 | 0.0018377 | 0.0 | 0.01 Other | | 1.23 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46259 ave 46259 max 46259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46259 Ave neighs/atom = 398.784 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 : 1611505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611505 -334.96861 -334.96861 54.783571 302.22345 -364.73759 226.86486 -334.96861 0 1611600 -334.96915 -334.96915 0.40929492 -1.1958175 0.34556459 2.0781377 -334.96915 0 1611700 -334.96915 -334.96915 0.40697662 -0.12944502 0.55721697 0.79315789 -334.96915 0 1611800 -334.96915 -334.96915 0.093569357 0.011005273 0.33323701 -0.063534209 -334.96915 0 1611900 -334.96915 -334.96915 -0.074091716 -0.096792857 -0.11301833 -0.012463961 -334.96915 0 1612000 -334.96915 -334.96915 0.025127336 0.032057994 0.024028516 0.019295498 -334.96915 0 1612100 -334.96915 -334.96915 4.6445349e-05 -0.001697275 0.0031621819 -0.0013255708 -334.96915 0 1612178 -334.96915 -334.96915 -1.5106595e-05 3.9298156e-05 -0.00011175594 2.7138e-05 -334.96915 0 Loop time of 19.3647 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.968614384 -334.969152738 -334.969152738 Force two-norm initial, final = 0.631866 1.4822e-07 Force max component initial, final = 0.435242 1.33416e-07 Final line search alpha, max atom move = 1 1.33416e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.019 | 18.019 | 18.019 | 0.0 | 93.05 Neigh | 0.30739 | 0.30739 | 0.30739 | 0.0 | 1.59 Comm | 0.2996 | 0.2996 | 0.2996 | 0.0 | 1.55 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0015357 | 0.0015357 | 0.0015357 | 0.0 | 0.01 Other | | 0.737 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46227 ave 46227 max 46227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46227 Ave neighs/atom = 398.509 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 : 1612178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612178 -334.90381 -334.90381 79.650488 188.99888 -348.41791 398.37049 -334.90381 0 1612200 -334.90504 -334.90504 32.612243 17.94575 44.107288 35.783692 -334.90504 0 1612300 -334.90516 -334.90516 -1.3238671 1.1392334 -2.3172458 -2.793589 -334.90516 0 1612400 -334.90517 -334.90517 0.18654157 2.152997 -1.6982343 0.10486199 -334.90517 0 1612500 -334.90517 -334.90517 -0.021793382 0.78253923 -0.7499623 -0.09795708 -334.90517 0 1612600 -334.90517 -334.90517 -0.061144631 -0.088643457 -0.072890742 -0.021899694 -334.90517 0 1612663 -334.90517 -334.90517 0.021676199 0.011504964 0.019123335 0.034400297 -334.90517 0 Loop time of 14.3497 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.903812692 -334.905166755 -334.905166755 Force two-norm initial, final = 0.686138 5.96463e-05 Force max component initial, final = 0.47541 4.10466e-05 Final line search alpha, max atom move = 1 4.10466e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.079 | 13.079 | 13.079 | 0.0 | 91.14 Neigh | 0.45626 | 0.45626 | 0.45626 | 0.0 | 3.18 Comm | 0.22085 | 0.22085 | 0.22085 | 0.0 | 1.54 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.01 Other | | 0.5924 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46204 ave 46204 max 46204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46204 Ave neighs/atom = 398.31 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 : 1612663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612663 -334.81052 -334.81052 121.02467 89.687746 -316.98592 590.37217 -334.81052 0 1612700 -334.81308 -334.81308 -32.773555 20.921623 -64.550574 -54.691713 -334.81308 0 1612800 -334.81321 -334.81321 -1.5742532 -2.0199825 2.3168666 -5.0196437 -334.81321 0 1612900 -334.81321 -334.81321 -0.50738169 1.0407025 -1.0687149 -1.4941327 -334.81321 0 1613000 -334.81321 -334.81321 0.0035426082 -0.052561807 0.70683877 -0.64364914 -334.81321 0 1613100 -334.81321 -334.81321 0.064912249 0.060722274 -0.11102629 0.24504077 -334.81321 0 1613200 -334.81321 -334.81321 0.0033179231 -0.0085464972 0.0091025685 0.009397698 -334.81321 0 1613274 -334.81321 -334.81321 0.0053892383 0.015980565 -0.0085316323 0.0087187822 -334.81321 0 Loop time of 17.9333 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 = -334.81052026 -334.813214168 -334.813214168 Force two-norm initial, final = 0.833765 2.40664e-05 Force max component initial, final = 0.704617 1.90754e-05 Final line search alpha, max atom move = 1 1.90754e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.268 | 16.268 | 16.268 | 0.0 | 90.71 Neigh | 0.45989 | 0.45989 | 0.45989 | 0.0 | 2.56 Comm | 0.30528 | 0.30528 | 0.30528 | 0.0 | 1.70 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.01 Other | | 0.8984 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46190 ave 46190 max 46190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46190 Ave neighs/atom = 398.19 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 : 1613274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613274 -334.6934 -334.6934 143.97508 -30.749897 -271.14539 733.82053 -334.6934 0 1613300 -334.69709 -334.69709 19.053052 4.6041269 40.547093 12.007935 -334.69709 0 1613400 -334.69752 -334.69752 1.8507039 -0.16030613 6.8445223 -1.1321045 -334.69752 0 1613500 -334.69753 -334.69753 0.501854 0.62100194 -0.048960866 0.93352092 -334.69753 0 1613600 -334.69753 -334.69753 0.38095657 0.47432209 0.6032109 0.065336716 -334.69753 0 1613700 -334.69753 -334.69753 -0.096254939 -0.10583393 -0.11694546 -0.065985421 -334.69753 0 1613800 -334.69753 -334.69753 0.068961676 0.095483356 0.019270678 0.092130995 -334.69753 0 1613900 -334.69753 -334.69753 -0.040477343 -0.041946127 0.022671201 -0.1021571 -334.69753 0 1614000 -334.69753 -334.69753 0.0038941452 0.0024037666 0.0073304833 0.0019481856 -334.69753 0 1614100 -334.69753 -334.69753 0.0070788139 0.0063156996 0.00624949 0.0086712519 -334.69753 0 1614200 -334.69753 -334.69753 0.00092386018 0.0045852486 -0.0016470735 -0.00016659458 -334.69753 0 1614268 -334.69753 -334.69753 0.0035263754 0.00062808636 0.0059240407 0.004026999 -334.69753 0 Loop time of 28.7003 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.693397553 -334.697527916 -334.697527916 Force two-norm initial, final = 0.971732 1.25835e-05 Force max component initial, final = 0.875971 7.07423e-06 Final line search alpha, max atom move = 1 7.07423e-06 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.324 | 26.324 | 26.324 | 0.0 | 91.72 Neigh | 0.68013 | 0.68013 | 0.68013 | 0.0 | 2.37 Comm | 0.32001 | 0.32001 | 0.32001 | 0.0 | 1.11 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.022585 | 0.022585 | 0.022585 | 0.0 | 0.08 Other | | 1.354 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46182 ave 46182 max 46182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46182 Ave neighs/atom = 398.121 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 : 1614268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614268 -334.5591 -334.5591 174.78524 -120.61677 -232.31999 877.29249 -334.5591 0 1614300 -334.56426 -334.56426 -0.29686241 -45.049449 0.85686909 43.301992 -334.56426 0 1614400 -334.56461 -334.56461 0.5553178 -0.084271351 1.0002093 0.75001547 -334.56461 0 1614500 -334.56462 -334.56462 0.035080738 0.48619345 0.21643508 -0.59738631 -334.56462 0 1614600 -334.56462 -334.56462 0.0057837268 -0.013148847 0.012952762 0.017547265 -334.56462 0 1614700 -334.56462 -334.56462 -0.00081026508 0.0061078449 -0.0058222218 -0.0027164183 -334.56462 0 1614762 -334.56462 -334.56462 -3.7911694e-05 -1.1328975e-05 3.9948979e-05 -0.00014235509 -334.56462 0 Loop time of 14.7165 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 = -334.559098955 -334.564616937 -334.564616937 Force two-norm initial, final = 1.13611 1.84336e-07 Force max component initial, final = 1.04746 1.69922e-07 Final line search alpha, max atom move = 1 1.69922e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.924 | 12.924 | 12.924 | 0.0 | 87.82 Neigh | 0.57605 | 0.57605 | 0.57605 | 0.0 | 3.91 Comm | 0.44309 | 0.44309 | 0.44309 | 0.0 | 3.01 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.01 Other | | 0.7716 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46348 ave 46348 max 46348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46348 Ave neighs/atom = 399.552 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 : 1614762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614762 -334.4154 -334.4154 168.95142 -230.14495 -207.06639 944.0656 -334.4154 0 1614800 -334.42134 -334.42134 -10.283415 -15.730933 -20.386739 5.2674278 -334.42134 0 1614900 -334.4217 -334.4217 1.971361 1.4583257 -1.3250571 5.7808144 -334.4217 0 1615000 -334.4217 -334.4217 -0.82635453 -1.383308 -0.10551735 -0.99023827 -334.4217 0 1615100 -334.4217 -334.4217 -0.15933075 -0.15344189 -0.13033136 -0.194219 -334.4217 0 1615200 -334.4217 -334.4217 0.0012423814 0.027870406 0.029844904 -0.053988166 -334.4217 0 1615300 -334.4217 -334.4217 -0.00039242713 -0.00033248309 1.2088489e-05 -0.00085688677 -334.4217 0 1615400 -334.4217 -334.4217 -6.7839912e-07 -5.6966841e-07 -8.2246236e-07 -6.4306659e-07 -334.4217 0 1615500 -334.4217 -334.4217 -5.1542017e-07 -6.1488953e-07 -6.1146743e-07 -3.1990354e-07 -334.4217 0 1615576 -334.4217 -334.4217 1.0986174e-08 2.2215242e-09 -2.2616787e-09 3.2998676e-08 -334.4217 0 Loop time of 23.7204 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 = -334.415397709 -334.421702316 -334.421702316 Force two-norm initial, final = 1.23283 4.38305e-11 Force max component initial, final = 1.12747 3.93983e-11 Final line search alpha, max atom move = 1 3.93983e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.782 | 21.782 | 21.782 | 0.0 | 91.83 Neigh | 0.56779 | 0.56779 | 0.56779 | 0.0 | 2.39 Comm | 0.28617 | 0.28617 | 0.28617 | 0.0 | 1.21 Output | 0.02072 | 0.02072 | 0.02072 | 0.0 | 0.09 Modify | 0.043013 | 0.043013 | 0.043013 | 0.0 | 0.18 Other | | 1.02 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46296 ave 46296 max 46296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46296 Ave neighs/atom = 399.103 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 : 1615576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615576 -334.26956 -334.26956 189.61863 -261.21395 -153.33041 983.40025 -334.26956 0 1615600 -334.27552 -334.27552 41.564741 -39.670578 2.7223256 161.64248 -334.27552 0 1615700 -334.27611 -334.27611 1.4024942 0.72228661 4.0115981 -0.52640208 -334.27611 0 1615800 -334.27613 -334.27613 -2.3663947 -1.212223 -1.2273803 -4.6595809 -334.27613 0 1615900 -334.27613 -334.27613 -0.088132086 -0.52444456 -1.8430879 2.1031362 -334.27613 0 1616000 -334.27613 -334.27613 -0.01557875 -0.16121047 0.031594017 0.082880202 -334.27613 0 1616100 -334.27613 -334.27613 0.006032271 0.0088486061 0.0053709203 0.0038772867 -334.27613 0 1616200 -334.27613 -334.27613 -0.00022905888 -0.0025072383 -0.0015473639 0.0033674255 -334.27613 0 1616202 -334.27613 -334.27613 0.0025701775 0.0028738213 0.0027430788 0.0020936323 -334.27613 0 Loop time of 18.6082 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.269557269 -334.27613304 -334.27613304 Force two-norm initial, final = 1.27661 5.65735e-06 Force max component initial, final = 1.17476 3.4349e-06 Final line search alpha, max atom move = 1 3.4349e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.875 | 16.875 | 16.875 | 0.0 | 90.68 Neigh | 0.70364 | 0.70364 | 0.70364 | 0.0 | 3.78 Comm | 0.32537 | 0.32537 | 0.32537 | 0.0 | 1.75 Output | 0.020779 | 0.020779 | 0.020779 | 0.0 | 0.11 Modify | 0.021902 | 0.021902 | 0.021902 | 0.0 | 0.12 Other | | 0.6618 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46268 ave 46268 max 46268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46268 Ave neighs/atom = 398.862 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 : 1616202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616202 -334.12802 -334.12802 205.003 -282.91374 -122.51125 1020.434 -334.12802 0 1616300 -334.1345 -334.1345 -15.016788 -30.777375 1.764009 -16.036997 -334.1345 0 1616400 -334.13458 -334.13458 -0.18433583 -4.2764006 -1.7090387 5.4324319 -334.13458 0 1616500 -334.13458 -334.13458 -0.15249659 -3.1140078 1.9009066 0.75561143 -334.13458 0 1616600 -334.13458 -334.13458 0.3343087 0.42357368 0.15611173 0.4232407 -334.13458 0 1616700 -334.13458 -334.13458 -0.04324248 -0.13686638 -0.066953543 0.074092478 -334.13458 0 1616800 -334.13458 -334.13458 -0.0046459404 -0.013214029 -0.0099632178 0.0092394252 -334.13458 0 1616801 -334.13458 -334.13458 0.013418687 0.015412862 0.010532254 0.014310946 -334.13458 0 Loop time of 17.9021 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.128023159 -334.134582395 -334.134582395 Force two-norm initial, final = 1.318 3.23032e-05 Force max component initial, final = 1.21936 1.84283e-05 Final line search alpha, max atom move = 1 1.84283e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.771 | 15.771 | 15.771 | 0.0 | 88.09 Neigh | 1.084 | 1.084 | 1.084 | 0.0 | 6.06 Comm | 0.19487 | 0.19487 | 0.19487 | 0.0 | 1.09 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0014791 | 0.0014791 | 0.0014791 | 0.0 | 0.01 Other | | 0.8508 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46184 ave 46184 max 46184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46184 Ave neighs/atom = 398.138 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 : 1616801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616801 -333.99674 -333.99674 182.91486 -307.64089 -99.408024 955.7935 -333.99674 0 1616900 -334.00237 -334.00237 6.0108093 -2.3993511 27.206322 -6.7745431 -334.00237 0 1617000 -334.0024 -334.0024 -0.24706962 -0.67751631 -0.64377511 0.58008256 -334.0024 0 1617100 -334.0024 -334.0024 0.26942376 -0.042700246 0.54962773 0.3013438 -334.0024 0 1617200 -334.0024 -334.0024 -0.039679951 -0.10181729 0.0087863769 -0.026008934 -334.0024 0 1617268 -334.0024 -334.0024 -0.00039814003 -0.00028614685 -0.00047696448 -0.00043130875 -334.0024 0 Loop time of 13.9146 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.996740613 -334.0023971 -334.0023971 Force two-norm initial, final = 1.24706 1.45526e-06 Force max component initial, final = 1.14252 5.70297e-07 Final line search alpha, max atom move = 1 5.70297e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.299 | 12.299 | 12.299 | 0.0 | 88.39 Neigh | 0.64761 | 0.64761 | 0.64761 | 0.0 | 4.65 Comm | 0.26183 | 0.26183 | 0.26183 | 0.0 | 1.88 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.01 Other | | 0.7052 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46200 ave 46200 max 46200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46200 Ave neighs/atom = 398.276 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 : 1617268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617268 -333.87906 -333.87906 172.25557 -277.64491 -72.430108 866.84172 -333.87906 0 1617300 -333.88327 -333.88327 -17.441929 7.3366298 -54.557116 -5.1053018 -333.88327 0 1617400 -333.88358 -333.88358 13.636732 14.714457 11.354919 14.84082 -333.88358 0 1617500 -333.8836 -333.8836 6.1098572 5.5117769 1.9976437 10.820151 -333.8836 0 1617600 -333.88361 -333.88361 0.79602061 1.6894521 -1.0439859 1.7425956 -333.88361 0 1617700 -333.88361 -333.88361 0.53361662 1.1367313 -0.23120873 0.69532727 -333.88361 0 1617800 -333.88361 -333.88361 0.0065683381 0.018632614 0.0081237626 -0.0070513625 -333.88361 0 1617856 -333.88361 -333.88361 0.0096752132 -0.001461456 0.029109727 0.0013773689 -333.88361 0 Loop time of 18.5914 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 = -333.879055497 -333.883613248 -333.883613248 Force two-norm initial, final = 1.12888 3.57564e-05 Force max component initial, final = 1.03652 3.48158e-05 Final line search alpha, max atom move = 1 3.48158e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.205 | 15.205 | 15.205 | 0.0 | 81.78 Neigh | 1.9085 | 1.9085 | 1.9085 | 0.0 | 10.27 Comm | 0.4117 | 0.4117 | 0.4117 | 0.0 | 2.21 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.01 Other | | 1.065 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46156 ave 46156 max 46156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46156 Ave neighs/atom = 397.897 Neighbor list builds = 212 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617856 -333.77741 -333.77741 139.55777 -265.58208 -57.59713 741.85251 -333.77741 0 1617900 -333.78062 -333.78062 -3.11629 -7.770757 -7.423525 5.8454119 -333.78062 0 1618000 -333.78077 -333.78077 3.3308002 3.4080748 2.0905712 4.4937548 -333.78077 0 1618100 -333.78077 -333.78077 -0.11285341 -1.4956536 -0.28631897 1.4434123 -333.78077 0 1618200 -333.78077 -333.78077 1.1875224 1.7429743 1.6182429 0.20134999 -333.78077 0 1618300 -333.78077 -333.78077 -0.1063779 -0.097503345 -0.19672763 -0.024902727 -333.78077 0 1618400 -333.78077 -333.78077 0.0027595954 0.067717656 -0.015216406 -0.044222464 -333.78077 0 1618461 -333.78077 -333.78077 -0.0034318843 -0.0014108614 -0.009417184 0.00053239249 -333.78077 0 Loop time of 17.6179 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 = -333.777414049 -333.780769636 -333.780769636 Force two-norm initial, final = 0.976743 1.17369e-05 Force max component initial, final = 0.887321 1.12659e-05 Final line search alpha, max atom move = 1 1.12659e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.048 | 16.048 | 16.048 | 0.0 | 91.09 Neigh | 0.50926 | 0.50926 | 0.50926 | 0.0 | 2.89 Comm | 0.21937 | 0.21937 | 0.21937 | 0.0 | 1.25 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.01 Other | | 0.8391 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46157 ave 46157 max 46157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46157 Ave neighs/atom = 397.905 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 : 1618461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618461 -333.69399 -333.69399 121.99963 -217.23755 -35.298554 618.53498 -333.69399 0 1618500 -333.69615 -333.69615 -39.424625 -58.994536 49.971755 -109.25109 -333.69615 0 1618600 -333.69627 -333.69627 -0.15959765 2.2094359 -3.0305653 0.34233643 -333.69627 0 1618700 -333.69628 -333.69628 -0.10188259 -0.61093229 -0.48918031 0.79446482 -333.69628 0 1618800 -333.69628 -333.69628 -0.0056149967 0.86385252 -0.85234854 -0.028348967 -333.69628 0 1618874 -333.69628 -333.69628 0.025091204 0.033091302 0.011349179 0.030833131 -333.69628 0 Loop time of 12.2557 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.693986817 -333.696275957 -333.696275957 Force two-norm initial, final = 0.811332 6.35778e-05 Force max component initial, final = 0.740003 3.96039e-05 Final line search alpha, max atom move = 1 3.96039e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.626 | 10.626 | 10.626 | 0.0 | 86.70 Neigh | 0.64151 | 0.64151 | 0.64151 | 0.0 | 5.23 Comm | 0.25271 | 0.25271 | 0.25271 | 0.0 | 2.06 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.01 Other | | 0.7344 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46148 ave 46148 max 46148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46148 Ave neighs/atom = 397.828 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 : 1618874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618874 -333.6303 -333.6303 91.938228 -178.93829 -21.04183 475.7948 -333.6303 0 1618900 -333.63154 -333.63154 10.049568 -2.9188869 5.4189193 27.648673 -333.63154 0 1619000 -333.63166 -333.63166 -4.3296172 -5.820386 -2.3604986 -4.8079669 -333.63166 0 1619100 -333.63166 -333.63166 0.59621609 1.0354331 0.53236288 0.22085234 -333.63166 0 1619200 -333.63166 -333.63166 -0.36342463 -0.4943173 -0.63290623 0.036949648 -333.63166 0 1619300 -333.63166 -333.63166 -0.14690182 -0.099970569 0.10691352 -0.44764841 -333.63166 0 1619400 -333.63166 -333.63166 0.011611234 -0.022685829 -0.038019875 0.095539407 -333.63166 0 1619500 -333.63166 -333.63166 0.022905864 0.030825719 0.032847034 0.0050448378 -333.63166 0 1619600 -333.63166 -333.63166 -0.00051284117 -0.00032473029 -0.0010362956 -0.00017749763 -333.63166 0 1619700 -333.63166 -333.63166 -2.2078317e-06 3.972926e-06 5.3839634e-06 -1.5980385e-05 -333.63166 0 1619735 -333.63166 -333.63166 3.327622e-06 3.3930808e-06 3.536233e-06 3.0535523e-06 -333.63166 0 Loop time of 24.7039 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 = -333.630301911 -333.631661347 -333.631661347 Force two-norm initial, final = 0.628264 7.48946e-09 Force max component initial, final = 0.569354 4.23211e-09 Final line search alpha, max atom move = 1 4.23211e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.585 | 22.585 | 22.585 | 0.0 | 91.42 Neigh | 0.49665 | 0.49665 | 0.49665 | 0.0 | 2.01 Comm | 0.41614 | 0.41614 | 0.41614 | 0.0 | 1.68 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.0023313 | 0.0023313 | 0.0023313 | 0.0 | 0.01 Other | | 1.204 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46140 ave 46140 max 46140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46140 Ave neighs/atom = 397.759 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 : 1619735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619735 -333.58741 -333.58741 61.75388 -129.05666 -12.385223 326.70352 -333.58741 0 1619800 -333.58802 -333.58802 -3.1888059 -0.69193485 -3.2080902 -5.6663927 -333.58802 0 1619900 -333.58803 -333.58803 -0.5923551 1.0764401 0.17150809 -3.0250135 -333.58803 0 1620000 -333.58803 -333.58803 -0.21674146 -0.79215116 -0.18010928 0.32203605 -333.58803 0 1620100 -333.58803 -333.58803 0.1419364 0.073713653 0.0031056626 0.34898989 -333.58803 0 1620200 -333.58803 -333.58803 0.012792702 0.0037377642 -0.013731895 0.048372237 -333.58803 0 1620300 -333.58803 -333.58803 0.00087012852 0.0023875059 2.6785513e-05 0.00019609416 -333.58803 0 1620400 -333.58803 -333.58803 0.00014193264 7.1476129e-05 0.00052362833 -0.00016930654 -333.58803 0 1620412 -333.58803 -333.58803 4.1414391e-05 -8.9946075e-05 -5.5908599e-05 0.00027009785 -333.58803 0 Loop time of 19.3464 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 = -333.587408389 -333.588032481 -333.588032481 Force two-norm initial, final = 0.43364 1.0701e-06 Force max component initial, final = 0.391013 3.2325e-07 Final line search alpha, max atom move = 1 3.2325e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.868 | 17.868 | 17.868 | 0.0 | 92.36 Neigh | 0.21247 | 0.21247 | 0.21247 | 0.0 | 1.10 Comm | 0.28842 | 0.28842 | 0.28842 | 0.0 | 1.49 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0016217 | 0.0016217 | 0.0016217 | 0.0 | 0.01 Other | | 0.9751 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46124 ave 46124 max 46124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46124 Ave neighs/atom = 397.621 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 : 1620412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620412 -333.56571 -333.56571 36.322713 -67.41236 0.61260923 175.76789 -333.56571 0 1620500 -333.56589 -333.56589 0.72285989 -1.1593796 4.56133 -1.2333707 -333.56589 0 1620600 -333.56589 -333.56589 -0.90105026 -0.24557638 -1.6685758 -0.78899857 -333.56589 0 1620700 -333.56589 -333.56589 -0.038784192 -0.56588022 0.27886631 0.17066133 -333.56589 0 1620800 -333.56589 -333.56589 -0.061008966 -0.13041496 -0.045239265 -0.0073726724 -333.56589 0 1620900 -333.56589 -333.56589 -0.00042298423 -0.00064486969 -0.00046531441 -0.0001587686 -333.56589 0 1620957 -333.56589 -333.56589 6.8840452e-06 1.6420325e-05 -1.2393741e-05 1.6625552e-05 -333.56589 0 Loop time of 15.519 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 = -333.565711672 -333.56589267 -333.56589267 Force two-norm initial, final = 0.23196 9.92075e-08 Force max component initial, final = 0.21039 2.42548e-08 Final line search alpha, max atom move = 1 2.42548e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.5 | 14.5 | 14.5 | 0.0 | 93.43 Neigh | 0.23005 | 0.23005 | 0.23005 | 0.0 | 1.48 Comm | 0.20199 | 0.20199 | 0.20199 | 0.0 | 1.30 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0013177 | 0.0013177 | 0.0013177 | 0.0 | 0.01 Other | | 0.5856 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 397.69 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 : 1620957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620957 -333.56548 -333.56548 -4.6701052 -7.3090038 -1.1017692 -5.5995427 -333.56548 0 1621000 -333.56549 -333.56549 -0.64086633 -1.1760632 -0.23636054 -0.51017527 -333.56549 0 1621100 -333.56549 -333.56549 0.40794016 0.70920979 1.22071 -0.70609932 -333.56549 0 1621200 -333.56549 -333.56549 -0.22159025 -0.10902506 -0.32269678 -0.2330489 -333.56549 0 1621300 -333.56549 -333.56549 0.18479433 -0.015607529 0.246484 0.32350653 -333.56549 0 1621400 -333.56549 -333.56549 0.082108494 0.15571629 -0.011187426 0.10179661 -333.56549 0 1621500 -333.56549 -333.56549 0.00050698889 -4.15302e-05 -0.00082407614 0.002386573 -333.56549 0 1621600 -333.56549 -333.56549 2.1465789e-05 7.4586852e-06 1.7127037e-06 5.522598e-05 -333.56549 0 1621666 -333.56549 -333.56549 2.4855537e-08 -1.7496825e-07 -7.5670374e-07 1.0062386e-06 -333.56549 0 Loop time of 19.8083 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.56548095 -333.56549458 -333.56549458 Force two-norm initial, final = 0.0184434 2.71159e-09 Force max component initial, final = 0.00874929 1.20452e-09 Final line search alpha, max atom move = 1 1.20452e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.522 | 18.522 | 18.522 | 0.0 | 93.50 Neigh | 0.008909 | 0.008909 | 0.008909 | 0.0 | 0.04 Comm | 0.38356 | 0.38356 | 0.38356 | 0.0 | 1.94 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0015435 | 0.0015435 | 0.0015435 | 0.0 | 0.01 Other | | 0.8924 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 397.69 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 : 1621666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621666 -333.58665 -333.58665 -28.073451 61.09462 7.8153603 -153.13033 -333.58665 0 1621700 -333.58679 -333.58679 -15.412206 -20.865274 -28.642014 3.2706701 -333.58679 0 1621800 -333.58681 -333.58681 0.29688463 0.72708786 -0.068113582 0.23167962 -333.58681 0 1621900 -333.58681 -333.58681 -0.49133743 -0.52350782 -0.20555198 -0.74495249 -333.58681 0 1622000 -333.58681 -333.58681 0.069236804 0.025397195 0.14710018 0.035213037 -333.58681 0 1622100 -333.58681 -333.58681 0.0043722062 0.0043748135 0.0049908297 0.0037509754 -333.58681 0 1622110 -333.58681 -333.58681 0.00019900177 6.7328009e-05 0.00029146692 0.00023821037 -333.58681 0 Loop time of 12.6998 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 = -333.586654717 -333.586807938 -333.586807938 Force two-norm initial, final = 0.204223 8.09994e-07 Force max component initial, final = 0.183304 3.48887e-07 Final line search alpha, max atom move = 1 3.48887e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.708 | 11.708 | 11.708 | 0.0 | 92.19 Neigh | 0.2437 | 0.2437 | 0.2437 | 0.0 | 1.92 Comm | 0.19403 | 0.19403 | 0.19403 | 0.0 | 1.53 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.01 Other | | 0.5529 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46108 ave 46108 max 46108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46108 Ave neighs/atom = 397.483 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 : 1622110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622110 -333.62898 -333.62898 -64.396279 106.25029 16.340508 -315.77964 -333.62898 0 1622200 -333.62956 -333.62956 -11.096974 -1.2046556 -13.015161 -19.071106 -333.62956 0 1622300 -333.62958 -333.62958 0.31430398 -1.0833839 1.28028 0.7460159 -333.62958 0 1622400 -333.62958 -333.62958 0.019276231 -0.75114932 0.25596213 0.55301589 -333.62958 0 1622500 -333.62958 -333.62958 -0.076195971 -0.0918625 -0.12212615 -0.014599259 -333.62958 0 1622600 -333.62958 -333.62958 0.0002407719 0.001025754 0.00035034878 -0.00065378713 -333.62958 0 1622623 -333.62958 -333.62958 0.00017743979 -0.0013216798 0.0022626119 -0.00040861275 -333.62958 0 Loop time of 15.1856 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 = -333.628981701 -333.629581751 -333.629581751 Force two-norm initial, final = 0.41175 3.28427e-06 Force max component initial, final = 0.377984 2.70805e-06 Final line search alpha, max atom move = 1 2.70805e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.219 | 13.219 | 13.219 | 0.0 | 87.05 Neigh | 0.8799 | 0.8799 | 0.8799 | 0.0 | 5.79 Comm | 0.35967 | 0.35967 | 0.35967 | 0.0 | 2.37 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.01 Other | | 0.7254 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7461 ave 7461 max 7461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46097 ave 46097 max 46097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46097 Ave neighs/atom = 397.388 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 : 1622623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622623 -333.69214 -333.69214 -76.005674 176.98561 38.293336 -443.29596 -333.69214 0 1622700 -333.69334 -333.69334 11.548422 21.077833 -16.220451 29.787885 -333.69334 0 1622800 -333.69338 -333.69338 5.4260206 11.287287 3.5917131 1.3990612 -333.69338 0 1622900 -333.69339 -333.69339 -0.089725449 -0.45073926 0.29310362 -0.11154071 -333.69339 0 1623000 -333.69339 -333.69339 0.0050537654 -0.059292132 -0.063820407 0.13827384 -333.69339 0 1623100 -333.69339 -333.69339 0.00012370673 0.00011618006 0.0005763779 -0.00032143776 -333.69339 0 1623200 -333.69339 -333.69339 3.9037197e-06 -2.0026741e-06 3.3172689e-06 1.0396564e-05 -333.69339 0 1623300 -333.69339 -333.69339 2.1924862e-08 9.9812702e-09 -3.5200402e-09 5.9313355e-08 -333.69339 0 1623400 -333.69339 -333.69339 5.9068317e-09 6.4004671e-09 8.3628235e-10 1.0483746e-08 -333.69339 0 1623479 -333.69339 -333.69339 -5.9130789e-09 -1.02722e-08 -1.4365073e-09 -6.0305299e-09 -333.69339 0 Loop time of 24.5771 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 = -333.69214201 -333.693385679 -333.693385679 Force two-norm initial, final = 0.591518 1.79197e-11 Force max component initial, final = 0.530554 1.2291e-11 Final line search alpha, max atom move = 1 1.2291e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.531 | 22.531 | 22.531 | 0.0 | 91.68 Neigh | 0.42879 | 0.42879 | 0.42879 | 0.0 | 1.74 Comm | 0.44755 | 0.44755 | 0.44755 | 0.0 | 1.82 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.062943 | 0.062943 | 0.062943 | 0.0 | 0.26 Other | | 1.106 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46078 ave 46078 max 46078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46078 Ave neighs/atom = 397.224 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 : 1623479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623479 -333.77512 -333.77512 -109.80854 203.95582 47.999902 -581.38135 -333.77512 0 1623500 -333.77691 -333.77691 40.391721 49.419478 44.446515 27.309169 -333.77691 0 1623600 -333.77727 -333.77727 3.0823925 -8.2291817 9.0504531 8.4259062 -333.77727 0 1623700 -333.77729 -333.77729 -0.090391906 -0.077168976 -0.23158705 0.03758031 -333.77729 0 1623800 -333.77729 -333.77729 0.0053446293 -0.095277053 0.031502913 0.079808027 -333.77729 0 1623900 -333.77729 -333.77729 -0.00029425416 -0.0169977 0.016923625 -0.00080868736 -333.77729 0 1624000 -333.77729 -333.77729 -1.450822e-06 -1.5477147e-06 -1.5234637e-06 -1.2812874e-06 -333.77729 0 1624070 -333.77729 -333.77729 -9.9885338e-10 -4.3513851e-08 -5.0616208e-08 9.1133498e-08 -333.77729 0 Loop time of 17.1798 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 = -333.775124164 -333.777285815 -333.777285815 Force two-norm initial, final = 0.76375 1.72132e-10 Force max component initial, final = 0.695717 1.09065e-10 Final line search alpha, max atom move = 1 1.09065e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.629 | 15.629 | 15.629 | 0.0 | 90.97 Neigh | 0.55608 | 0.55608 | 0.55608 | 0.0 | 3.24 Comm | 0.24731 | 0.24731 | 0.24731 | 0.0 | 1.44 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0013473 | 0.0013473 | 0.0013473 | 0.0 | 0.01 Other | | 0.7462 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46077 ave 46077 max 46077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46077 Ave neighs/atom = 397.216 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 : 1624070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624070 -333.87652 -333.87652 -115.1948 266.57607 64.40066 -676.56115 -333.87652 0 1624100 -333.87922 -333.87922 -30.826633 -63.942736 72.906863 -101.44403 -333.87922 0 1624200 -333.87961 -333.87961 -13.727109 -11.680106 -2.8647481 -26.636473 -333.87961 0 1624300 -333.87963 -333.87963 2.5086816 4.848644 6.1117919 -3.4343911 -333.87963 0 1624400 -333.87963 -333.87963 -0.78619742 0.8400624 -2.5196372 -0.67901749 -333.87963 0 1624500 -333.87963 -333.87963 0.36976058 0.49936039 -0.026965801 0.63688715 -333.87963 0 1624600 -333.87963 -333.87963 -0.020746955 -0.019187631 -0.062434093 0.01938086 -333.87963 0 1624700 -333.87963 -333.87963 0.049100887 0.071905707 0.088411291 -0.013014336 -333.87963 0 1624800 -333.87963 -333.87963 0.00034807419 -0.00072864764 0.0011351901 0.00063768012 -333.87963 0 1624900 -333.87963 -333.87963 8.9113699e-06 2.1860261e-05 3.3341586e-05 -2.8467737e-05 -333.87963 0 1625000 -333.87963 -333.87963 2.0419702e-08 3.2593011e-08 -2.4983369e-08 5.3649465e-08 -333.87963 0 1625100 -333.87963 -333.87963 9.1740876e-09 4.7278866e-08 6.0416562e-08 -8.0173166e-08 -333.87963 0 1625105 -333.87963 -333.87963 8.3582831e-09 7.3820289e-09 -6.6289186e-09 2.4321739e-08 -333.87963 0 Loop time of 30.1126 on 1 procs for 1035 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.876522697 -333.879634058 -333.879634058 Force two-norm initial, final = 0.903051 3.91093e-11 Force max component initial, final = 0.809442 2.91025e-11 Final line search alpha, max atom move = 1 2.91025e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.96 | 26.96 | 26.96 | 0.0 | 89.53 Neigh | 1.132 | 1.132 | 1.132 | 0.0 | 3.76 Comm | 0.54475 | 0.54475 | 0.54475 | 0.0 | 1.81 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.0022812 | 0.0022812 | 0.0022812 | 0.0 | 0.01 Other | | 1.473 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46058 ave 46058 max 46058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46058 Ave neighs/atom = 397.052 Neighbor list builds = 129 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 : 1625105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625105 -333.99419 -333.99419 -153.55426 274.46092 67.926472 -803.05017 -333.99419 0 1625200 -333.99839 -333.99839 14.871211 24.387751 11.911936 8.313947 -333.99839 0 1625300 -333.99845 -333.99845 -0.04686256 -0.32789278 -0.19694435 0.38424945 -333.99845 0 1625400 -333.99845 -333.99845 0.3933526 -0.5822973 1.2784672 0.48388794 -333.99845 0 1625500 -333.99845 -333.99845 0.00086064038 -0.03933495 0.017850411 0.02406646 -333.99845 0 1625600 -333.99845 -333.99845 1.7610968e-05 7.9979506e-05 -0.00026341076 0.00023626416 -333.99845 0 1625681 -333.99845 -333.99845 3.6722574e-06 4.8285822e-06 4.8357813e-06 1.3524087e-06 -333.99845 0 Loop time of 16.9316 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.994194449 -333.998450706 -333.998450706 Force two-norm initial, final = 1.05213 8.35339e-09 Force max component initial, final = 0.960553 5.78298e-09 Final line search alpha, max atom move = 1 5.78298e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.869 | 14.869 | 14.869 | 0.0 | 87.82 Neigh | 0.95952 | 0.95952 | 0.95952 | 0.0 | 5.67 Comm | 0.34534 | 0.34534 | 0.34534 | 0.0 | 2.04 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.01 Other | | 0.7561 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46084 ave 46084 max 46084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46084 Ave neighs/atom = 397.276 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 : 1625681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625681 -334.12524 -334.12524 -163.10718 289.44795 89.791733 -868.56123 -334.12524 0 1625700 -334.12956 -334.12956 2.1608535 -20.06182 45.882015 -19.337634 -334.12956 0 1625800 -334.13052 -334.13052 -1.6738296 0.9269237 7.3307491 -13.279162 -334.13052 0 1625900 -334.13056 -334.13056 -0.22624511 2.7491026 -2.388926 -1.038912 -334.13056 0 1626000 -334.13056 -334.13056 0.051838749 0.87074833 0.10323928 -0.81847136 -334.13056 0 1626100 -334.13056 -334.13056 -0.096189506 0.29908684 -0.24269955 -0.34495582 -334.13056 0 1626200 -334.13056 -334.13056 -0.019490824 -0.026234492 0.013768105 -0.046006083 -334.13056 0 1626300 -334.13056 -334.13056 -0.016681426 -0.021871138 -0.0084347708 -0.019738367 -334.13056 0 1626400 -334.13056 -334.13056 -0.0010103379 -0.00062487866 -0.00078088871 -0.0016252464 -334.13056 0 1626453 -334.13056 -334.13056 -0.0014154064 -0.0010761063 -0.0016935018 -0.0014766113 -334.13056 0 Loop time of 23.1808 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 = -334.125238308 -334.130563751 -334.130563751 Force two-norm initial, final = 1.13796 3.95441e-06 Force max component initial, final = 1.03862 2.02452e-06 Final line search alpha, max atom move = 1 2.02452e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.36 | 20.36 | 20.36 | 0.0 | 87.83 Neigh | 1.3944 | 1.3944 | 1.3944 | 0.0 | 6.02 Comm | 0.3853 | 0.3853 | 0.3853 | 0.0 | 1.66 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0017309 | 0.0017309 | 0.0017309 | 0.0 | 0.01 Other | | 1.039 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46080 ave 46080 max 46080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46080 Ave neighs/atom = 397.241 Neighbor list builds = 170 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626453 -334.26626 -334.26626 -168.4727 280.87462 116.66268 -902.9554 -334.26626 0 1626500 -334.27163 -334.27163 33.036596 24.456043 54.226649 20.427096 -334.27163 0 1626600 -334.27215 -334.27215 4.1076389 26.670324 -11.301127 -3.0462806 -334.27215 0 1626700 -334.27216 -334.27216 -1.0668624 2.382084 -2.8315816 -2.7510895 -334.27216 0 1626800 -334.27217 -334.27217 -0.18293169 -0.25648162 -0.26000254 -0.032310897 -334.27217 0 1626900 -334.27217 -334.27217 0.0012086353 0.012226747 0.10850913 -0.11710997 -334.27217 0 1627000 -334.27217 -334.27217 0.00041392626 0.0095523811 0.0071009471 -0.015411549 -334.27217 0 1627055 -334.27217 -334.27217 -0.0061372862 -0.0059728464 0.043889648 -0.05632866 -334.27217 0 Loop time of 17.7962 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 = -334.266256651 -334.27216522 -334.27216522 Force two-norm initial, final = 1.18018 8.95362e-05 Force max component initial, final = 1.0794 6.73509e-05 Final line search alpha, max atom move = 1 6.73509e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.637 | 15.637 | 15.637 | 0.0 | 87.87 Neigh | 1.0206 | 1.0206 | 1.0206 | 0.0 | 5.73 Comm | 0.38841 | 0.38841 | 0.38841 | 0.0 | 2.18 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.01 Other | | 0.7488 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46184 ave 46184 max 46184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46184 Ave neighs/atom = 398.138 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 : 1627055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627055 -334.41169 -334.41169 -189.24625 233.35752 130.17172 -931.26801 -334.41169 0 1627100 -334.41756 -334.41756 70.421385 150.22642 58.848203 2.1895322 -334.41756 0 1627200 -334.41795 -334.41795 -0.65611787 0.74706811 -2.018879 -0.6965427 -334.41795 0 1627300 -334.41796 -334.41796 -0.1006496 -1.5156347 2.1898984 -0.97621253 -334.41796 0 1627400 -334.41796 -334.41796 0.39112061 1.2232897 -0.94566171 0.89573382 -334.41796 0 1627500 -334.41796 -334.41796 0.0039208282 -0.040114235 0.035338785 0.016537935 -334.41796 0 1627600 -334.41796 -334.41796 -8.5004006e-05 -0.00085037755 -0.00039348582 0.00098885135 -334.41796 0 1627700 -334.41796 -334.41796 -2.8698984e-06 2.435678e-07 -5.1558442e-06 -3.6974187e-06 -334.41796 0 1627800 -334.41796 -334.41796 3.2926723e-07 7.5156992e-07 1.8679631e-09 2.343638e-07 -334.41796 0 1627886 -334.41796 -334.41796 -2.5037281e-09 -6.8212621e-09 1.2847728e-08 -1.353765e-08 -334.41796 0 Loop time of 23.9922 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 = -334.411686752 -334.417964072 -334.417964072 Force two-norm initial, final = 1.20033 2.4529e-11 Force max component initial, final = 1.1129 1.61817e-11 Final line search alpha, max atom move = 1 1.61817e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.664 | 21.664 | 21.664 | 0.0 | 90.30 Neigh | 0.69503 | 0.69503 | 0.69503 | 0.0 | 2.90 Comm | 0.32804 | 0.32804 | 0.32804 | 0.0 | 1.37 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0018389 | 0.0018389 | 0.0018389 | 0.0 | 0.01 Other | | 1.303 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46213 ave 46213 max 46213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46213 Ave neighs/atom = 398.388 Neighbor list builds = 89 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 : 1627886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627886 -334.55531 -334.55531 -174.6367 204.16973 174.13148 -902.21129 -334.55531 0 1627900 -334.56019 -334.56019 240.74785 315.22011 274.05574 132.96771 -334.56019 0 1628000 -334.56132 -334.56132 26.114179 2.208765 31.434348 44.699425 -334.56132 0 1628100 -334.56137 -334.56137 2.3387919 4.8751024 -1.5000201 3.6412934 -334.56137 0 1628200 -334.56137 -334.56137 0.0091456211 -0.18184219 0.014111752 0.1951673 -334.56137 0 1628300 -334.56137 -334.56137 -0.0021842867 0.012197769 -0.017537933 -0.0012126967 -334.56137 0 1628400 -334.56137 -334.56137 -0.00016760896 -0.00063669108 5.6426887e-05 7.743731e-05 -334.56137 0 1628500 -334.56137 -334.56137 1.9315427e-06 2.3321029e-06 3.0939885e-06 3.6853687e-07 -334.56137 0 1628569 -334.56137 -334.56137 -2.1949844e-09 -2.6182274e-09 -1.711111e-09 -2.2556147e-09 -334.56137 0 Loop time of 20.352 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 = -334.555306668 -334.561368866 -334.561368866 Force two-norm initial, final = 1.16619 5.88263e-12 Force max component initial, final = 1.07783 3.12629e-12 Final line search alpha, max atom move = 1 3.12629e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.829 | 17.829 | 17.829 | 0.0 | 87.60 Neigh | 0.9638 | 0.9638 | 0.9638 | 0.0 | 4.74 Comm | 0.41405 | 0.41405 | 0.41405 | 0.0 | 2.03 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 0.01 Other | | 1.144 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46221 ave 46221 max 46221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46221 Ave neighs/atom = 398.457 Neighbor list builds = 126 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 : 1628569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628569 -334.68994 -334.68994 -172.54066 111.10346 202.85114 -831.57657 -334.68994 0 1628600 -334.69479 -334.69479 -5.2465321 -14.790673 -96.892538 95.943615 -334.69479 0 1628700 -334.69524 -334.69524 -0.49005968 0.014269523 -0.16342399 -1.3210246 -334.69524 0 1628800 -334.69524 -334.69524 -0.74267877 0.68164903 -1.4220348 -1.4876505 -334.69524 0 1628900 -334.69524 -334.69524 -0.01597943 -0.21457426 0.92071406 -0.7540781 -334.69524 0 1629000 -334.69524 -334.69524 0.010913763 0.010335109 0.010752493 0.011653686 -334.69524 0 1629100 -334.69524 -334.69524 0.0017617912 0.0024507419 0.0013445101 0.0014901217 -334.69524 0 1629200 -334.69524 -334.69524 2.3042835e-06 -5.0654423e-06 2.815955e-06 9.1623377e-06 -334.69524 0 1629214 -334.69524 -334.69524 1.1871318e-06 -1.7368034e-06 1.922576e-06 3.3756226e-06 -334.69524 0 Loop time of 18.6418 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 = -334.689937027 -334.695243335 -334.695243335 Force two-norm initial, final = 1.07034 1.83812e-08 Force max component initial, final = 0.993169 4.03261e-09 Final line search alpha, max atom move = 1 4.03261e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.837 | 16.837 | 16.837 | 0.0 | 90.32 Neigh | 0.71254 | 0.71254 | 0.71254 | 0.0 | 3.82 Comm | 0.25444 | 0.25444 | 0.25444 | 0.0 | 1.36 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.0014505 | 0.0014505 | 0.0014505 | 0.0 | 0.01 Other | | 0.8357 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46018 ave 46018 max 46018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46018 Ave neighs/atom = 396.707 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 : 1629214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629214 -334.80811 -334.80811 -144.87066 24.808077 253.90271 -713.32275 -334.80811 0 1629300 -334.81207 -334.81207 -1.9027208 13.321802 -25.823108 6.7931441 -334.81207 0 1629400 -334.81216 -334.81216 -0.69355721 -1.3030594 -2.2682634 1.4906512 -334.81216 0 1629500 -334.81216 -334.81216 0.097082227 -0.37756627 0.30625942 0.36255353 -334.81216 0 1629600 -334.81216 -334.81216 0.036396379 -0.12857888 -0.10096334 0.33873135 -334.81216 0 1629700 -334.81216 -334.81216 0.21236126 0.40794434 0.30158931 -0.072449864 -334.81216 0 1629800 -334.81216 -334.81216 0.050682752 0.053152428 0.074195611 0.024700218 -334.81216 0 1629900 -334.81216 -334.81216 0.0018991185 0.0033531697 0.011067884 -0.0087236986 -334.81216 0 1630000 -334.81216 -334.81216 7.3137531e-07 9.5907589e-07 6.8051183e-08 1.1669988e-06 -334.81216 0 1630100 -334.81216 -334.81216 2.4728933e-09 -6.7079073e-08 4.3478286e-08 3.1019466e-08 -334.81216 0 1630102 -334.81216 -334.81216 -9.7529378e-09 -4.5450447e-09 -5.2012863e-09 -1.9512482e-08 -334.81216 0 Loop time of 25.7379 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 = -334.808114606 -334.812161849 -334.812161849 Force two-norm initial, final = 0.938694 3.28535e-11 Force max component initial, final = 0.85171 2.33037e-11 Final line search alpha, max atom move = 1 2.33037e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.107 | 23.107 | 23.107 | 0.0 | 89.78 Neigh | 1.0026 | 1.0026 | 1.0026 | 0.0 | 3.90 Comm | 0.46813 | 0.46813 | 0.46813 | 0.0 | 1.82 Output | 0.020774 | 0.020774 | 0.020774 | 0.0 | 0.08 Modify | 0.01821 | 0.01821 | 0.01821 | 0.0 | 0.07 Other | | 1.121 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46022 ave 46022 max 46022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46022 Ave neighs/atom = 396.741 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 : 1630102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630102 -334.90288 -334.90288 -112.82997 -73.528593 299.42513 -564.38645 -334.90288 0 1630200 -334.90545 -334.90545 6.3063889 17.176906 7.3861382 -5.6438769 -334.90545 0 1630300 -334.9055 -334.9055 1.9407513 0.95483222 3.0543569 1.8130647 -334.9055 0 1630400 -334.9055 -334.9055 0.088808327 0.56469944 0.046689698 -0.34496416 -334.9055 0 1630500 -334.9055 -334.9055 -0.0077553212 -0.068280049 0.03224476 0.012769325 -334.9055 0 1630600 -334.9055 -334.9055 -5.287021e-05 0.00075527956 -0.0013318037 0.00041791353 -334.9055 0 1630612 -334.9055 -334.9055 0.0019781078 0.0079025891 0.0018406577 -0.0038089232 -334.9055 0 Loop time of 15.0758 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.902875831 -334.905500812 -334.905500812 Force two-norm initial, final = 0.793523 1.0781e-05 Force max component initial, final = 0.673735 9.43253e-06 Final line search alpha, max atom move = 1 9.43253e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.426 | 13.426 | 13.426 | 0.0 | 89.06 Neigh | 0.78254 | 0.78254 | 0.78254 | 0.0 | 5.19 Comm | 0.20809 | 0.20809 | 0.20809 | 0.0 | 1.38 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.01 Other | | 0.6579 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46002 ave 46002 max 46002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46002 Ave neighs/atom = 396.569 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 : 1630612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630612 -334.96954 -334.96954 -72.309119 -164.30321 336.31426 -388.93841 -334.96954 0 1630700 -334.97087 -334.97087 4.8981501 1.0617485 8.3929786 5.2397231 -334.97087 0 1630800 -334.97089 -334.97089 0.46269363 -0.66283019 0.30726518 1.7436459 -334.97089 0 1630900 -334.97089 -334.97089 0.29211438 -0.39348609 0.45461536 0.81521387 -334.97089 0 1631000 -334.97089 -334.97089 -0.24940074 -0.61640867 -0.37272515 0.24093159 -334.97089 0 1631100 -334.97089 -334.97089 -0.10207586 -0.19650648 -0.04932217 -0.060398917 -334.97089 0 1631200 -334.97089 -334.97089 -4.256347e-05 -0.00097372176 -0.00023123481 0.0010772662 -334.97089 0 1631223 -334.97089 -334.97089 0.0014005494 -0.0021953577 0.0072516823 -0.00085467633 -334.97089 0 Loop time of 17.7514 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 = -334.969543851 -334.970889663 -334.970889663 Force two-norm initial, final = 0.659597 9.40769e-06 Force max component initial, final = 0.46422 8.65175e-06 Final line search alpha, max atom move = 1 8.65175e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.239 | 16.239 | 16.239 | 0.0 | 91.48 Neigh | 0.5288 | 0.5288 | 0.5288 | 0.0 | 2.98 Comm | 0.28816 | 0.28816 | 0.28816 | 0.0 | 1.62 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0013356 | 0.0013356 | 0.0013356 | 0.0 | 0.01 Other | | 0.694 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46034 ave 46034 max 46034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46034 Ave neighs/atom = 396.845 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 : 1631223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631223 -335.00658 -335.00658 -37.166074 -260.67084 361.69531 -212.52269 -335.00658 0 1631300 -335.00708 -335.00708 -9.7339383 -3.3966131 -14.085721 -11.71948 -335.00708 0 1631400 -335.00709 -335.00709 2.1221083 1.7177842 2.5877359 2.0608048 -335.00709 0 1631500 -335.00709 -335.00709 0.23651493 -0.49761441 1.3505639 -0.14340465 -335.00709 0 1631600 -335.00709 -335.00709 0.082994326 0.38036877 -0.73872721 0.60734142 -335.00709 0 1631700 -335.00709 -335.00709 -0.029051737 0.056862822 -0.020053228 -0.1239648 -335.00709 0 1631800 -335.00709 -335.00709 -0.007515268 0.042125032 0.041816302 -0.10648714 -335.00709 0 1631900 -335.00709 -335.00709 -0.013875448 -0.033161758 -0.03555965 0.027095064 -335.00709 0 1632000 -335.00709 -335.00709 -3.5880397e-05 0.00049132409 -0.00058333931 -1.5625976e-05 -335.00709 0 1632100 -335.00709 -335.00709 -3.5556468e-07 -1.3619229e-06 6.7990036e-07 -3.846715e-07 -335.00709 0 1632200 -335.00709 -335.00709 -7.5698648e-08 8.4286886e-08 -2.543638e-07 -5.701903e-08 -335.00709 0 1632234 -335.00709 -335.00709 -1.5755376e-08 -2.7989954e-08 -3.8153323e-09 -1.5460843e-08 -335.00709 0 Loop time of 28.789 on 1 procs for 1011 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.006576904 -335.007088942 -335.007088942 Force two-norm initial, final = 0.594766 3.91155e-11 Force max component initial, final = 0.431661 3.34112e-11 Final line search alpha, max atom move = 1 3.34112e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.883 | 26.883 | 26.883 | 0.0 | 93.38 Neigh | 0.3896 | 0.3896 | 0.3896 | 0.0 | 1.35 Comm | 0.40054 | 0.40054 | 0.40054 | 0.0 | 1.39 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.0021999 | 0.0021999 | 0.0021999 | 0.0 | 0.01 Other | | 1.113 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46085 ave 46085 max 46085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46085 Ave neighs/atom = 397.284 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 : 1632234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632234 -335.01586 -335.01586 -10.854077 -351.4447 371.89074 -53.008264 -335.01586 0 1632300 -335.01605 -335.01605 1.1703125 1.2109893 2.3367111 -0.036762976 -335.01605 0 1632400 -335.01605 -335.01605 0.29361276 0.14248948 0.99362023 -0.25527141 -335.01605 0 1632500 -335.01605 -335.01605 -0.066894468 0.042182484 -0.19805023 -0.044815655 -335.01605 0 1632600 -335.01605 -335.01605 0.0010232266 0.001050162 0.0010595956 0.00095992217 -335.01605 0 1632700 -335.01605 -335.01605 7.8326274e-09 8.6985603e-09 8.9960039e-09 5.8033181e-09 -335.01605 0 1632800 -335.01605 -335.01605 1.1364577e-08 3.1021917e-08 -2.8596156e-08 3.1667969e-08 -335.01605 0 1632893 -335.01605 -335.01605 -3.1710369e-09 -2.1647626e-09 -2.5068058e-09 -4.8415423e-09 -335.01605 0 Loop time of 18.7167 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 = -335.01585868 -335.016054639 -335.016054639 Force two-norm initial, final = 0.61439 1.03061e-11 Force max component initial, final = 0.443806 5.77791e-12 Final line search alpha, max atom move = 1 5.77791e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.484 | 17.484 | 17.484 | 0.0 | 93.41 Neigh | 0.19167 | 0.19167 | 0.19167 | 0.0 | 1.02 Comm | 0.27189 | 0.27189 | 0.27189 | 0.0 | 1.45 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.0014777 | 0.0014777 | 0.0014777 | 0.0 | 0.01 Other | | 0.7674 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45887 ave 45887 max 45887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45887 Ave neighs/atom = 395.578 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632893 -335.00205 -335.00205 17.595055 -399.58714 368.53712 83.835189 -335.00205 0 1632900 -335.00227 -335.00227 -3.0262706 -5.568813 -6.5783092 3.0683104 -335.00227 0 1633000 -335.00229 -335.00229 -1.1452321 0.40703891 -1.6598942 -2.1828412 -335.00229 0 1633100 -335.00229 -335.00229 -1.2480875 -1.051126 -2.1718934 -0.52124321 -335.00229 0 1633200 -335.0023 -335.0023 -1.1474385 -1.0504098 -1.6552441 -0.73666173 -335.0023 0 1633300 -335.0023 -335.0023 0.36915606 0.3590227 0.43935126 0.3090942 -335.0023 0 1633400 -335.0023 -335.0023 -0.14436489 -0.13388961 -0.1836636 -0.11554144 -335.0023 0 1633500 -335.0023 -335.0023 -0.012963326 -0.014510511 -0.0093985259 -0.014980941 -335.0023 0 1633600 -335.0023 -335.0023 -5.0281922e-05 4.5137739e-06 9.0322856e-06 -0.00016439182 -335.0023 0 1633632 -335.0023 -335.0023 1.9000444e-05 2.1238398e-05 1.4475153e-05 2.1287782e-05 -335.0023 0 Loop time of 20.7187 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 = -335.002054405 -335.002295562 -335.002295562 Force two-norm initial, final = 0.657171 1.97665e-07 Force max component initial, final = 0.476851 4.19614e-08 Final line search alpha, max atom move = 1 4.19614e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.097 | 19.097 | 19.097 | 0.0 | 92.17 Neigh | 0.14815 | 0.14815 | 0.14815 | 0.0 | 0.72 Comm | 0.47614 | 0.47614 | 0.47614 | 0.0 | 2.30 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0016284 | 0.0016284 | 0.0016284 | 0.0 | 0.01 Other | | 0.9952 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45913 ave 45913 max 45913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45913 Ave neighs/atom = 395.802 Neighbor list builds = 12 Dangerous builds = 6 All done Total wall time: 13:13:04 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0398 4.0398 4.0398 Created orthogonal box = (0 0 0) to (4.94772 2.85657 135.278) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.59696 5.71314 6.99714 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -333.86557 -333.86557 1371.5964 -1590.5418 -1590.5418 7295.8728 -333.86557 0 100 -334.31306 -334.31306 -7.8895124 75.192106 0.57490093 -99.435544 -334.31306 0 200 -334.317 -334.317 -28.10839 -70.177674 35.213007 -49.360503 -334.317 0 300 -334.7851 -334.7851 -178.28926 89.986345 -658.08099 33.226858 -334.7851 0 400 -334.91154 -334.91154 -52.692522 -59.421005 -36.655995 -62.000566 -334.91154 0 500 -334.97386 -334.97386 -149.58792 -284.33819 -517.8477 353.42213 -334.97386 0 600 -335.0027 -335.0027 -13.764057 9.5820383 3.3258833 -54.200092 -335.0027 0 700 -335.01025 -335.01025 -173.1892 -83.403142 -113.81959 -322.34486 -335.01025 0 800 -335.01466 -335.01466 45.520804 42.122735 63.366501 31.073177 -335.01466 0 900 -335.02548 -335.02548 -198.37036 -127.61169 -265.212 -202.28738 -335.02548 0 1000 -335.02846 -335.02846 3.2641991 23.441198 -7.1150112 -6.5335894 -335.02846 0 1100 -335.02864 -335.02864 -7.7060251 2.2080269 4.2429601 -29.569062 -335.02864 0 1200 -335.02882 -335.02882 1.7071337 0.95742469 2.1441567 2.0198196 -335.02882 0 1300 -335.02882 -335.02882 1.8264323 3.9581616 4.6752238 -3.1540884 -335.02882 0 1400 -335.02884 -335.02884 -0.98679675 -0.076547378 0.3483634 -3.2322063 -335.02884 0 1500 -335.02884 -335.02884 -0.038128751 -0.26193917 0.0035631085 0.14398981 -335.02884 0 1600 -335.02884 -335.02884 -1.7922921 -2.5129289 -0.11329777 -2.7506496 -335.02884 0 1700 -335.02884 -335.02884 0.063904697 0.23758686 0.064793153 -0.11066593 -335.02884 0 1714 -335.02884 -335.02884 -0.025425921 -0.016000746 -0.04866452 -0.011612497 -335.02884 0 Loop time of 55.4314 on 1 procs for 1714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.865565803 -335.028838548 -335.028838548 Force two-norm initial, final = 9.85925 8.43725e-05 Force max component initial, final = 8.70651 5.78936e-05 Final line search alpha, max atom move = 1 5.78936e-05 Iterations, force evaluations = 1714 3425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.619 | 44.619 | 44.619 | 0.0 | 80.49 Neigh | 7.286 | 7.286 | 7.286 | 0.0 | 13.14 Comm | 1.3159 | 1.3159 | 1.3159 | 0.0 | 2.37 Output | 0.021036 | 0.021036 | 0.021036 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.189 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7492 ave 7492 max 7492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45053 ave 45053 max 45053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45053 Ave neighs/atom = 388.388 Neighbor list builds = 834 Dangerous builds = 490 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714 -333.84386 -333.84386 1408.4819 1822.5255 -4933.0588 7335.9791 -333.84386 0 1800 -334.80584 -334.80584 -757.4505 63.993007 -1996.6004 -339.74411 -334.80584 0 1900 -335.00582 -335.00582 -208.28466 -528.3772 -66.471794 -30.004984 -335.00582 0 2000 -335.01309 -335.01309 -58.472443 -38.687059 -130.99174 -5.7385314 -335.01309 0 2100 -335.01448 -335.01448 27.442579 80.137696 -54.673637 56.863678 -335.01448 0 2200 -335.01513 -335.01513 1.4013377 -3.291139 -10.650458 18.14561 -335.01513 0 2300 -335.01553 -335.01553 -77.623347 -40.875874 -102.66746 -89.326704 -335.01553 0 2400 -335.01598 -335.01598 -8.3721042 -9.6412725 -10.961938 -4.5131025 -335.01598 0 2500 -335.01606 -335.01606 4.1610331 5.6573359 0.9371427 5.8886208 -335.01606 0 2600 -335.01612 -335.01612 -10.127588 -7.5431999 0.61859919 -23.458164 -335.01612 0 2700 -335.01617 -335.01617 -3.6831212 -4.6831879 -2.8661686 -3.5000071 -335.01617 0 2800 -335.01619 -335.01619 4.9159833 6.8168555 0.70715161 7.2239429 -335.01619 0 2900 -335.01624 -335.01624 -0.68395864 -4.9397498 2.4921283 0.39574561 -335.01624 0 3000 -335.01628 -335.01628 1.8067077 -1.4976754 2.4443599 4.4734386 -335.01628 0 3100 -335.01629 -335.01629 3.5497209 1.3194973 8.600831 0.72883443 -335.01629 0 3200 -335.01629 -335.01629 -0.36328392 1.3195418 -1.4447981 -0.96459548 -335.01629 0 3300 -335.0163 -335.0163 1.0295584 -1.9911467 3.4613115 1.6185105 -335.0163 0 3400 -335.01631 -335.01631 -0.74576323 -0.29975961 -1.5525892 -0.38494088 -335.01631 0 3500 -335.01631 -335.01631 0.10692165 -0.61237619 0.22879274 0.70434841 -335.01631 0 3600 -335.01631 -335.01631 0.4809836 0.33917964 0.7814887 0.32228247 -335.01631 0 3700 -335.01631 -335.01631 0.16825694 0.049473808 0.26238119 0.19291583 -335.01631 0 3800 -335.01631 -335.01631 -0.23347826 -0.289293 -0.14210534 -0.26903643 -335.01631 0 3900 -335.01631 -335.01631 -0.056012396 -0.092238975 -0.051156018 -0.024642194 -335.01631 0 4000 -335.01631 -335.01631 0.030515298 -0.010025329 0.089891196 0.011680028 -335.01631 0 4100 -335.01631 -335.01631 0.0057566528 0.0065037874 0.0044450209 0.00632115 -335.01631 0 4200 -335.01631 -335.01631 -0.0014005884 -0.00087184149 -0.00072333938 -0.0026065844 -335.01631 0 4300 -335.01631 -335.01631 -2.5817045e-05 -0.001003377 -0.0022868962 0.0032128221 -335.01631 0 4392 -335.01631 -335.01631 9.8839213e-07 -0.000162595 0.00011481728 5.0742901e-05 -335.01631 0 Loop time of 79.7492 on 1 procs for 2678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.843863922 -335.016308014 -335.016308014 Force two-norm initial, final = 11.3874 2.73412e-07 Force max component initial, final = 8.75435 1.93408e-07 Final line search alpha, max atom move = 1 1.93408e-07 Iterations, force evaluations = 2678 5353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.46 | 69.46 | 69.46 | 0.0 | 87.10 Neigh | 5.3287 | 5.3287 | 5.3287 | 0.0 | 6.68 Comm | 1.6476 | 1.6476 | 1.6476 | 0.0 | 2.07 Output | 0.021472 | 0.021472 | 0.021472 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.291 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45901 ave 45901 max 45901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45901 Ave neighs/atom = 395.698 Neighbor list builds = 537 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4392 -335.01599 -335.01599 0.40284785 -61.64698 60.966138 1.8893847 -335.01599 0 4400 -335.016 -335.016 0.27004372 0.098029058 0.39537931 0.31672278 -335.016 0 4500 -335.016 -335.016 0.13776615 0.0066461871 0.1841934 0.22245887 -335.016 0 4600 -335.016 -335.016 0.0003607376 0.00076486975 0.00023884637 7.8496666e-05 -335.016 0 4700 -335.016 -335.016 9.4026323e-06 9.0459651e-07 1.1704036e-05 1.5599264e-05 -335.016 0 4800 -335.016 -335.016 2.1690907e-07 2.2900832e-07 3.7243912e-07 4.9279783e-08 -335.016 0 4853 -335.016 -335.016 -2.9256298e-08 1.1382455e-08 -3.646469e-08 -6.2686657e-08 -335.016 0 Loop time of 12.9492 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 = -335.015991035 -335.015995927 -335.015995927 Force two-norm initial, final = 0.10352 8.88286e-11 Force max component initial, final = 0.073567 7.48077e-11 Final line search alpha, max atom move = 1 7.48077e-11 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.117 | 12.117 | 12.117 | 0.0 | 93.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21343 | 0.21343 | 0.21343 | 0.0 | 1.65 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.01 Other | | 0.6178 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45888 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45888 Ave neighs/atom = 395.586 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 : 4853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4853 -335.01507 -335.01507 1.1617644 -62.866024 60.813268 5.5380497 -335.01507 0 4900 -335.01508 -335.01508 0.011950139 -0.19050727 0.094989634 0.13136805 -335.01508 0 5000 -335.01508 -335.01508 -0.0034604125 0.0064922043 -0.008940138 -0.0079333038 -335.01508 0 5100 -335.01508 -335.01508 -0.0025374605 -0.0023127358 -0.0011041736 -0.0041954721 -335.01508 0 5103 -335.01508 -335.01508 -0.00015356002 -0.00064764794 0.00029777567 -0.00011080779 -335.01508 0 Loop time of 7.04151 on 1 procs for 250 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.015071451 -335.01507661 -335.01507661 Force two-norm initial, final = 0.104631 1.36359e-06 Force max component initial, final = 0.0750218 7.72928e-07 Final line search alpha, max atom move = 1 7.72928e-07 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4729 | 6.4729 | 6.4729 | 0.0 | 91.92 Neigh | 0.039722 | 0.039722 | 0.039722 | 0.0 | 0.56 Comm | 0.1392 | 0.1392 | 0.1392 | 0.0 | 1.98 Output | 0.016411 | 0.016411 | 0.016411 | 0.0 | 0.23 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.01 Other | | 0.3728 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45892 ave 45892 max 45892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45892 Ave neighs/atom = 395.621 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 : 5103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5103 -335.01357 -335.01357 1.889121 -63.953259 60.593045 9.0275771 -335.01357 0 5200 -335.01358 -335.01358 -0.021052938 -0.021445513 -0.055266791 0.013553491 -335.01358 0 5300 -335.01358 -335.01358 -0.082322485 0.017019244 -0.21139544 -0.052591258 -335.01358 0 5400 -335.01358 -335.01358 -0.003286019 -0.010200601 0.0022529054 -0.0019103617 -335.01358 0 5500 -335.01358 -335.01358 -1.2452652e-05 0.00028718074 -0.0001407788 -0.00018375989 -335.01358 0 5544 -335.01358 -335.01358 -4.5571291e-08 -4.7287327e-06 3.3894223e-06 1.2025965e-06 -335.01358 0 Loop time of 12.3132 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 = -335.013570773 -335.013576375 -335.013576375 Force two-norm initial, final = 0.105757 7.10835e-09 Force max component initial, final = 0.0763194 5.64347e-09 Final line search alpha, max atom move = 1 5.64347e-09 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.447 | 11.447 | 11.447 | 0.0 | 92.97 Neigh | 0.0031071 | 0.0031071 | 0.0031071 | 0.0 | 0.03 Comm | 0.1833 | 0.1833 | 0.1833 | 0.0 | 1.49 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.021339 | 0.021339 | 0.021339 | 0.0 | 0.17 Other | | 0.6579 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45884 ave 45884 max 45884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45884 Ave neighs/atom = 395.552 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 : 5544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5544 -335.01152 -335.01152 2.5840533 -64.905304 60.305017 12.352446 -335.01152 0 5600 -335.01152 -335.01152 -0.54848352 -0.29610574 -0.28477558 -1.0645692 -335.01152 0 5700 -335.01152 -335.01152 0.13407608 -0.031253309 0.16066348 0.27281807 -335.01152 0 5800 -335.01152 -335.01152 0.04382839 0.14854875 -0.017216169 0.00015258796 -335.01152 0 5900 -335.01152 -335.01152 -0.0085834413 -0.0029676256 -0.011554645 -0.011228054 -335.01152 0 6000 -335.01152 -335.01152 -9.8110011e-06 -0.00025011006 0.00029911745 -7.844039e-05 -335.01152 0 6100 -335.01152 -335.01152 -5.1836469e-07 -5.846708e-07 -3.4001088e-07 -6.3041239e-07 -335.01152 0 6200 -335.01152 -335.01152 -9.5807598e-09 -1.9990134e-08 5.6803177e-09 -1.4432463e-08 -335.01152 0 6300 -335.01152 -335.01152 -2.3360867e-09 -3.5709614e-09 -3.8072665e-09 3.6996798e-10 -335.01152 0 6400 -335.01152 -335.01152 -1.3270129e-09 -2.2535169e-09 7.1791221e-11 -1.799313e-09 -335.01152 0 6434 -335.01152 -335.01152 -8.5095087e-10 -1.11723e-10 -2.0101298e-09 -4.3099976e-10 -335.01152 0 Loop time of 24.7804 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 = -335.011516417 -335.011522607 -335.011522607 Force two-norm initial, final = 0.106862 2.65998e-12 Force max component initial, final = 0.0774557 2.39868e-12 Final line search alpha, max atom move = 1 2.39868e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.044 | 23.044 | 23.044 | 0.0 | 92.99 Neigh | 0.04272 | 0.04272 | 0.04272 | 0.0 | 0.17 Comm | 0.46056 | 0.46056 | 0.46056 | 0.0 | 1.86 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.00 Modify | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 0.01 Other | | 1.231 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45898 ave 45898 max 45898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45898 Ave neighs/atom = 395.672 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 : 6434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6434 -335.00894 -335.00894 3.2449389 -65.723215 59.950747 15.507284 -335.00894 0 6500 -335.00894 -335.00894 0.1432724 0.177667 0.19342415 0.058726044 -335.00894 0 6600 -335.00894 -335.00894 0.0020132698 -0.0015081158 -0.0007313448 0.0082792701 -335.00894 0 6700 -335.00894 -335.00894 0.001900272 0.00093668392 0.0037208917 0.0010432404 -335.00894 0 6795 -335.00894 -335.00894 -0.00019360285 -0.00019499872 -0.00019292182 -0.00019288801 -335.00894 0 Loop time of 10.1673 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.008936729 -335.008943625 -335.008943625 Force two-norm initial, final = 0.107922 4.02604e-07 Force max component initial, final = 0.0784321 2.32722e-07 Final line search alpha, max atom move = 1 2.32722e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5027 | 9.5027 | 9.5027 | 0.0 | 93.46 Neigh | 0.0059972 | 0.0059972 | 0.0059972 | 0.0 | 0.06 Comm | 0.20171 | 0.20171 | 0.20171 | 0.0 | 1.98 Output | 0.020507 | 0.020507 | 0.020507 | 0.0 | 0.20 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.01 Other | | 0.4356 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45898 ave 45898 max 45898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45898 Ave neighs/atom = 395.672 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 : 6795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6795 -335.00586 -335.00586 3.8707408 -66.406196 59.530666 18.487752 -335.00586 0 6800 -335.00587 -335.00587 -9.9995182 -3.921976 -4.1896336 -21.886945 -335.00587 0 6900 -335.00587 -335.00587 0.10371807 0.034229455 0.46855349 -0.19162874 -335.00587 0 7000 -335.00587 -335.00587 0.063952099 0.36037487 -0.010953942 -0.15756463 -335.00587 0 7100 -335.00587 -335.00587 0.018386328 0.08962667 0.014540127 -0.049007813 -335.00587 0 7200 -335.00587 -335.00587 0.00052440233 0.0027789649 0.0009760757 -0.0021818336 -335.00587 0 7263 -335.00587 -335.00587 -0.00017684773 0.0003445555 -0.00089174594 1.6647239e-05 -335.00587 0 Loop time of 13.1001 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 = -335.00586084 -335.005868532 -335.005868532 Force two-norm initial, final = 0.108909 1.14882e-06 Force max component initial, final = 0.0792475 1.06413e-06 Final line search alpha, max atom move = 1 1.06413e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.169 | 12.169 | 12.169 | 0.0 | 92.89 Neigh | 0.042709 | 0.042709 | 0.042709 | 0.0 | 0.33 Comm | 0.23069 | 0.23069 | 0.23069 | 0.0 | 1.76 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.01 Other | | 0.6564 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45898 ave 45898 max 45898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45898 Ave neighs/atom = 395.672 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 : 7263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7263 -335.00232 -335.00232 4.4610273 -66.953385 59.045531 21.290936 -335.00232 0 7300 -335.00233 -335.00233 -0.034016148 -1.2639328 0.86399426 0.29789005 -335.00233 0 7400 -335.00233 -335.00233 -0.19236967 0.066024589 -0.44284471 -0.2002889 -335.00233 0 7500 -335.00233 -335.00233 0.053279623 -0.10934312 0.14222634 0.12695565 -335.00233 0 7600 -335.00233 -335.00233 -0.011937202 0.067440921 -0.019615019 -0.08363751 -335.00233 0 7700 -335.00233 -335.00233 0.022447474 0.019915496 0.024436644 0.022990282 -335.00233 0 7800 -335.00233 -335.00233 5.602996e-05 0.00011642439 4.0392557e-05 1.1272936e-05 -335.00233 0 7900 -335.00233 -335.00233 -1.7756282e-08 -2.061037e-08 -8.0469639e-09 -2.4611513e-08 -335.00233 0 7995 -335.00233 -335.00233 3.3121505e-09 5.2117834e-10 3.4594082e-09 5.955865e-09 -335.00233 0 Loop time of 20.4789 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.002318522 -335.002327072 -335.002327072 Force two-norm initial, final = 0.1098 1.05988e-11 Force max component initial, final = 0.0799009 7.10755e-12 Final line search alpha, max atom move = 1 7.10755e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.07 | 19.07 | 19.07 | 0.0 | 93.12 Neigh | 0.090564 | 0.090564 | 0.090564 | 0.0 | 0.44 Comm | 0.22004 | 0.22004 | 0.22004 | 0.0 | 1.07 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.017891 | 0.017891 | 0.017891 | 0.0 | 0.09 Other | | 1.08 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45898 ave 45898 max 45898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45898 Ave neighs/atom = 395.672 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7995 -334.99836 -334.99836 -1.9178824 -76.303433 51.385942 19.163844 -334.99836 0 8000 -334.99837 -334.99837 5.455829 4.3244722 9.1355234 2.9074915 -334.99837 0 8100 -334.99837 -334.99837 0.16225649 -0.8732599 0.79306342 0.56696595 -334.99837 0 8200 -334.99837 -334.99837 -0.078670042 -0.10282381 0.022118569 -0.15530489 -334.99837 0 8300 -334.99837 -334.99837 -0.0028903785 0.0054777073 0.02044067 -0.034589513 -334.99837 0 8313 -334.99837 -334.99837 -0.00068747134 0.0032789084 -0.0082348331 0.0028935107 -334.99837 0 Loop time of 8.85433 on 1 procs for 318 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.998359279 -334.998367946 -334.998367946 Force two-norm initial, final = 0.112443 1.57378e-05 Force max component initial, final = 0.0910596 9.82678e-06 Final line search alpha, max atom move = 1 9.82678e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1539 | 8.1539 | 8.1539 | 0.0 | 92.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14412 | 0.14412 | 0.14412 | 0.0 | 1.63 Output | 0.020521 | 0.020521 | 0.020521 | 0.0 | 0.23 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.01 Other | | 0.5351 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45866 ave 45866 max 45866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45866 Ave neighs/atom = 395.397 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 : 8313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8313 -334.994 -334.994 5.4524824 -67.735244 57.79632 26.296371 -334.994 0 8400 -334.99401 -334.99401 0.1644981 0.39788986 0.20898176 -0.11337732 -334.99401 0 8500 -334.99401 -334.99401 0.057084334 0.11816738 -0.0081456263 0.061231253 -334.99401 0 8600 -334.99401 -334.99401 0.0022560272 -0.004574095 -0.0048716774 0.016213854 -334.99401 0 8700 -334.99401 -334.99401 8.4481198e-06 2.6885449e-05 2.3664995e-05 -2.5206084e-05 -334.99401 0 8702 -334.99401 -334.99401 0.0014609817 0.00074702961 0.00094006087 0.0026958547 -334.99401 0 Loop time of 10.8394 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.99400105 -334.994011382 -334.994011382 Force two-norm initial, final = 0.111209 3.53085e-06 Force max component initial, final = 0.0808342 3.21716e-06 Final line search alpha, max atom move = 1 3.21716e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.01 | 10.01 | 10.01 | 0.0 | 92.35 Neigh | 0.086234 | 0.086234 | 0.086234 | 0.0 | 0.80 Comm | 0.093439 | 0.093439 | 0.093439 | 0.0 | 0.86 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.01 Other | | 0.6486 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45866 ave 45866 max 45866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45866 Ave neighs/atom = 395.397 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 : 8702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8702 -334.98927 -334.98927 5.9336423 -67.885451 57.1343 28.552078 -334.98927 0 8800 -334.98928 -334.98928 0.029275049 0.17891118 -0.22130524 0.13021921 -334.98928 0 8900 -334.98928 -334.98928 0.063673898 0.51797249 -0.086751635 -0.24019917 -334.98928 0 9000 -334.98928 -334.98928 -0.00048575506 2.0959304e-05 0.0013745298 -0.0028527543 -334.98928 0 9100 -334.98928 -334.98928 -1.9453648e-06 -6.7338799e-06 -7.0115463e-08 9.6790078e-07 -334.98928 0 9200 -334.98928 -334.98928 6.6252861e-09 1.231547e-09 1.254087e-08 6.1034418e-09 -334.98928 0 9300 -334.98928 -334.98928 8.5222519e-09 5.2544582e-09 1.5445615e-08 4.8666829e-09 -334.98928 0 9341 -334.98928 -334.98928 -2.9989227e-09 2.7188915e-10 3.8865587e-10 -9.657313e-09 -334.98928 0 Loop time of 17.8196 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.98926913 -334.989280374 -334.989280374 Force two-norm initial, final = 0.111714 1.66746e-11 Force max component initial, final = 0.081014 1.15248e-11 Final line search alpha, max atom move = 1 1.15248e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.53 | 16.53 | 16.53 | 0.0 | 92.77 Neigh | 0.049531 | 0.049531 | 0.049531 | 0.0 | 0.28 Comm | 0.43201 | 0.43201 | 0.43201 | 0.0 | 2.42 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.01 Other | | 0.8059 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45866 ave 45866 max 45866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45866 Ave neighs/atom = 395.397 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 : 9341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9341 -334.98419 -334.98419 6.3736432 -67.902859 56.403171 30.620617 -334.98419 0 9400 -334.98421 -334.98421 0.24521019 -0.10935865 0.41297707 0.43201215 -334.98421 0 9500 -334.98421 -334.98421 -0.028176404 0.17638261 -0.19500974 -0.065902082 -334.98421 0 9600 -334.98421 -334.98421 0.0049474619 0.01513148 0.0082468693 -0.008535964 -334.98421 0 9700 -334.98421 -334.98421 -5.2136996e-07 0.0001107205 -4.2990643e-06 -0.00010798554 -334.98421 0 9800 -334.98421 -334.98421 -5.6494911e-09 -2.3228957e-08 3.0739301e-08 -2.4458818e-08 -334.98421 0 9878 -334.98421 -334.98421 3.2262116e-09 2.8829516e-09 1.38645e-09 5.4092332e-09 -334.98421 0 Loop time of 15.106 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.98419379 -334.98420591 -334.98420591 Force two-norm initial, final = 0.112048 1.3528e-11 Force max component initial, final = 0.0810354 6.45531e-12 Final line search alpha, max atom move = 1 6.45531e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.012 | 14.012 | 14.012 | 0.0 | 92.76 Neigh | 0.049736 | 0.049736 | 0.049736 | 0.0 | 0.33 Comm | 0.25695 | 0.25695 | 0.25695 | 0.0 | 1.70 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.01 Other | | 0.7857 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45880 ave 45880 max 45880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45880 Ave neighs/atom = 395.517 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 : 9878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9878 -334.97881 -334.97881 6.7774723 -67.790551 55.615812 32.507156 -334.97881 0 9900 -334.97882 -334.97882 0.99832759 -1.0383221 4.515783 -0.48247816 -334.97882 0 10000 -334.97882 -334.97882 0.07412665 0.075913652 -0.2573653 0.4038316 -334.97882 0 10100 -334.97882 -334.97882 0.076906543 -0.077187441 0.16642205 0.14148502 -334.97882 0 10200 -334.97882 -334.97882 -0.00099380995 -0.0057238158 0.0071010465 -0.0043586606 -334.97882 0 10300 -334.97882 -334.97882 0.00010325752 0.00084545655 0.001240426 -0.00177611 -334.97882 0 10378 -334.97882 -334.97882 2.6966535e-08 6.0559506e-08 4.458122e-08 -2.424112e-08 -334.97882 0 Loop time of 14.0849 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 = -334.978806026 -334.978818976 -334.978818976 Force two-norm initial, final = 0.112215 1.72641e-10 Force max component initial, final = 0.0809021 7.22779e-11 Final line search alpha, max atom move = 1 7.22779e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.05 | 13.05 | 13.05 | 0.0 | 92.66 Neigh | 0.049965 | 0.049965 | 0.049965 | 0.0 | 0.35 Comm | 0.28234 | 0.28234 | 0.28234 | 0.0 | 2.00 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.01 Other | | 0.7008 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45656 ave 45656 max 45656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45656 Ave neighs/atom = 393.586 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 : 10378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10378 -334.97314 -334.97314 7.1437036 -67.551468 54.773068 34.20951 -334.97314 0 10400 -334.97315 -334.97315 1.7226581 -1.0365499 6.0441438 0.16038042 -334.97315 0 10500 -334.97315 -334.97315 -0.87004056 -0.92744128 -1.0872959 -0.59538452 -334.97315 0 10600 -334.97315 -334.97315 0.010399221 -0.026163089 0.00069101383 0.056669737 -334.97315 0 10700 -334.97315 -334.97315 0.020682842 -0.034998193 0.074373172 0.022673547 -334.97315 0 10800 -334.97315 -334.97315 -0.0045773263 -0.0085071486 -0.00033436665 -0.0048904635 -334.97315 0 10900 -334.97315 -334.97315 1.2835717e-07 -1.0093135e-06 9.4461748e-07 4.4976756e-07 -334.97315 0 11000 -334.97315 -334.97315 -2.1281673e-08 -3.2790511e-08 -1.6568391e-08 -1.4486116e-08 -334.97315 0 11100 -334.97315 -334.97315 3.1672561e-09 2.5160114e-09 3.5599989e-09 3.4257581e-09 -334.97315 0 11141 -334.97315 -334.97315 -5.7913288e-09 -4.2271627e-09 -1.203422e-08 -1.1126039e-09 -334.97315 0 Loop time of 21.3919 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 = -334.973136735 -334.973150456 -334.973150456 Force two-norm initial, final = 0.112204 1.59401e-11 Force max component initial, final = 0.0806175 1.43613e-11 Final line search alpha, max atom move = 1 1.43613e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.978 | 19.978 | 19.978 | 0.0 | 93.39 Neigh | 0.052847 | 0.052847 | 0.052847 | 0.0 | 0.25 Comm | 0.37324 | 0.37324 | 0.37324 | 0.0 | 1.74 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0015926 | 0.0015926 | 0.0015926 | 0.0 | 0.01 Other | | 0.9856 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45640 ave 45640 max 45640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45640 Ave neighs/atom = 393.448 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11141 -334.96722 -334.96722 7.4724934 -67.188056 53.876789 35.728747 -334.96722 0 11200 -334.96723 -334.96723 -0.1050479 -0.50658866 0.44196682 -0.25052186 -334.96723 0 11300 -334.96723 -334.96723 -0.04865879 -0.10446976 -0.043355785 0.0018491704 -334.96723 0 11400 -334.96723 -334.96723 0.098245653 0.18592419 -0.0063339019 0.11514668 -334.96723 0 11500 -334.96723 -334.96723 -4.9674141e-06 -0.0010324232 0.00094228718 7.5233821e-05 -334.96723 0 11600 -334.96723 -334.96723 1.2284169e-06 9.5004209e-06 4.8848621e-07 -6.3036563e-06 -334.96723 0 11700 -334.96723 -334.96723 3.0838086e-09 2.5839527e-09 -5.730948e-10 7.2405679e-09 -334.96723 0 11732 -334.96723 -334.96723 -3.4324388e-09 -6.587221e-09 -4.4948345e-09 7.8473911e-10 -334.96723 0 Loop time of 16.5171 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 = -334.967216603 -334.967231022 -334.967231022 Force two-norm initial, final = 0.112008 1.73483e-11 Force max component initial, final = 0.0801845 7.86201e-12 Final line search alpha, max atom move = 1 7.86201e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.28 | 15.28 | 15.28 | 0.0 | 92.51 Neigh | 0.090498 | 0.090498 | 0.090498 | 0.0 | 0.55 Comm | 0.35112 | 0.35112 | 0.35112 | 0.0 | 2.13 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.01 Other | | 0.7943 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45640 ave 45640 max 45640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45640 Ave neighs/atom = 393.448 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11732 -334.9611 -334.9611 0.82981746 -75.62748 45.809012 32.30792 -334.9611 0 11800 -334.96111 -334.96111 0.55556555 0.96161729 0.85665342 -0.15157404 -334.96111 0 11900 -334.96111 -334.96111 0.16043114 0.36518693 0.077633426 0.038473074 -334.96111 0 12000 -334.96111 -334.96111 1.6187783e-05 -0.0009237419 0.00077900723 0.00019329802 -334.96111 0 12096 -334.96111 -334.96111 8.6783174e-06 0.0002050664 -0.00045230994 0.00027327849 -334.96111 0 Loop time of 10.2477 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.961095825 -334.961109831 -334.961109831 Force two-norm initial, final = 0.113083 6.83347e-07 Force max component initial, final = 0.0902573 5.39782e-07 Final line search alpha, max atom move = 1 5.39782e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5091 | 9.5091 | 9.5091 | 0.0 | 92.79 Neigh | 0.0059993 | 0.0059993 | 0.0059993 | 0.0 | 0.06 Comm | 0.10806 | 0.10806 | 0.10806 | 0.0 | 1.05 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.01 Other | | 0.6236 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7461 ave 7461 max 7461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45640 ave 45640 max 45640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45640 Ave neighs/atom = 393.448 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 : 12096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12096 -334.95479 -334.95479 7.9404298 -66.190846 51.845858 38.166277 -334.95479 0 12100 -334.9548 -334.9548 4.603994 -33.026913 16.455478 30.383417 -334.9548 0 12200 -334.95481 -334.95481 0.054867894 0.014131013 0.4480993 -0.29762663 -334.95481 0 12300 -334.95481 -334.95481 -0.11585284 -0.27576158 -0.10930047 0.037503525 -334.95481 0 12400 -334.95481 -334.95481 -0.0021296514 -0.0033075339 0.00079785055 -0.0038792708 -334.95481 0 12500 -334.95481 -334.95481 -1.7611124e-06 -3.6285001e-05 3.1497181e-05 -4.9551717e-07 -334.95481 0 12600 -334.95481 -334.95481 1.1861921e-09 3.0989305e-09 -6.8279973e-09 7.2876431e-09 -334.95481 0 12619 -334.95481 -334.95481 -4.2629066e-09 -5.8710624e-09 -1.2333663e-08 5.4160056e-09 -334.95481 0 Loop time of 14.794 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 = -334.954790017 -334.954805553 -334.954805553 Force two-norm initial, final = 0.11104 1.88434e-11 Force max component initial, final = 0.0789953 1.4719e-11 Final line search alpha, max atom move = 1 1.4719e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.62 | 13.62 | 13.62 | 0.0 | 92.06 Neigh | 0.11631 | 0.11631 | 0.11631 | 0.0 | 0.79 Comm | 0.3259 | 0.3259 | 0.3259 | 0.0 | 2.20 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.01 Other | | 0.7304 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7461 ave 7461 max 7461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45640 ave 45640 max 45640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45640 Ave neighs/atom = 393.448 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 : 12619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12619 -334.94832 -334.94832 8.1582737 -65.471866 50.79978 39.146907 -334.94832 0 12700 -334.94834 -334.94834 0.81878872 0.52459762 3.823618 -1.8918494 -334.94834 0 12800 -334.94834 -334.94834 -0.078043489 0.089775415 -0.24689196 -0.077013926 -334.94834 0 12900 -334.94834 -334.94834 0.0056084519 0.0014134372 -0.018172345 0.033584264 -334.94834 0 13000 -334.94834 -334.94834 -0.0014150192 -0.0010698482 -0.0019355697 -0.0012396397 -334.94834 0 13100 -334.94834 -334.94834 7.5573423e-09 -2.7807612e-08 -8.4202454e-10 5.1321664e-08 -334.94834 0 13133 -334.94834 -334.94834 1.6809905e-08 2.547368e-08 1.2505437e-08 1.2450598e-08 -334.94834 0 Loop time of 14.3663 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 = -334.948324487 -334.948340445 -334.948340445 Force two-norm initial, final = 0.110271 4.26614e-11 Force max component initial, final = 0.0781381 3.04041e-11 Final line search alpha, max atom move = 1 3.04041e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.657 | 13.657 | 13.657 | 0.0 | 95.06 Neigh | 0.035268 | 0.035268 | 0.035268 | 0.0 | 0.25 Comm | 0.23899 | 0.23899 | 0.23899 | 0.0 | 1.66 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.01 Other | | 0.4341 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45640 ave 45640 max 45640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45640 Ave neighs/atom = 393.448 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 : 13133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13133 -334.94174 -334.94174 15.192068 -47.246546 49.927386 42.895362 -334.94174 0 13200 -334.94175 -334.94175 -1.1243605 -0.63834765 -2.2280032 -0.50673073 -334.94175 0 13300 -334.94175 -334.94175 0.334923 0.17627456 0.31313298 0.51536146 -334.94175 0 13400 -334.94175 -334.94175 -0.14303933 -0.17611767 -0.13637974 -0.11662057 -334.94175 0 13500 -334.94175 -334.94175 0.020333791 0.020885826 0.018706819 0.021408729 -334.94175 0 13600 -334.94175 -334.94175 0.026265462 0.035164018 0.010699564 0.032932804 -334.94175 0 13700 -334.94175 -334.94175 0.001031643 -0.00055826265 0.0035450716 0.0001081201 -334.94175 0 13734 -334.94175 -334.94175 0.00061142113 0.00016489098 0.0021842032 -0.00051483078 -334.94175 0 Loop time of 16.9082 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 = -334.941735836 -334.941752284 -334.941752284 Force two-norm initial, final = 0.0978118 3.41012e-06 Force max component initial, final = 0.059587 2.60673e-06 Final line search alpha, max atom move = 1 2.60673e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.547 | 15.547 | 15.547 | 0.0 | 91.95 Neigh | 0.15223 | 0.15223 | 0.15223 | 0.0 | 0.90 Comm | 0.24666 | 0.24666 | 0.24666 | 0.0 | 1.46 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.01 Other | | 0.9603 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45640 ave 45640 max 45640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45640 Ave neighs/atom = 393.448 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 : 13734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13734 -334.93507 -334.93507 4.9384209 -64.846357 48.561129 31.100491 -334.93507 0 13800 -334.93509 -334.93509 0.66487326 0.48742391 0.92068096 0.58651491 -334.93509 0 13900 -334.93509 -334.93509 -0.039166295 0.12338971 0.097079842 -0.33796844 -334.93509 0 14000 -334.93509 -334.93509 0.091064716 -0.024575809 -0.18929721 0.48706716 -334.93509 0 14100 -334.93509 -334.93509 -0.18525982 -0.17507166 -0.24999105 -0.13071674 -334.93509 0 14200 -334.93509 -334.93509 -0.016408423 0.002379458 -0.05494985 0.0033451219 -334.93509 0 14300 -334.93509 -334.93509 -0.021692442 -0.0045153035 -0.033886971 -0.026675051 -334.93509 0 14400 -334.93509 -334.93509 -0.0051005082 0.0010384794 -0.0084300483 -0.0079099557 -334.93509 0 14500 -334.93509 -334.93509 2.6320069e-07 1.2779656e-07 6.1673931e-07 4.5066192e-08 -334.93509 0 14571 -334.93509 -334.93509 9.3424936e-10 -5.7929456e-09 6.0423919e-09 2.5533017e-09 -334.93509 0 Loop time of 23.4437 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 = -334.93507389 -334.935089614 -334.935089614 Force two-norm initial, final = 0.104517 3.6433e-11 Force max component initial, final = 0.0773939 7.21133e-12 Final line search alpha, max atom move = 1 7.21133e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.83 | 21.83 | 21.83 | 0.0 | 93.11 Neigh | 0.13008 | 0.13008 | 0.13008 | 0.0 | 0.55 Comm | 0.51435 | 0.51435 | 0.51435 | 0.0 | 2.19 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.022149 | 0.022149 | 0.022149 | 0.0 | 0.09 Other | | 0.9472 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45640 ave 45640 max 45640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45640 Ave neighs/atom = 393.448 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 : 14571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14571 -334.92834 -334.92834 1.5924058 -64.66866 47.38155 22.064328 -334.92834 0 14600 -334.92836 -334.92836 -0.61925561 -0.99730593 0.19370677 -1.0541677 -334.92836 0 14700 -334.92836 -334.92836 -0.40712249 -1.2996033 -0.24191057 0.32014637 -334.92836 0 14800 -334.92836 -334.92836 -0.066095402 -0.1448439 -0.23079928 0.17735697 -334.92836 0 14900 -334.92836 -334.92836 -0.015977703 -0.10200555 0.042037363 0.012035073 -334.92836 0 14936 -334.92836 -334.92836 -0.001802964 -0.003920662 0.0019557436 -0.0034439738 -334.92836 0 Loop time of 10.2629 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 = -334.928342137 -334.928356381 -334.928356381 Force two-norm initial, final = 0.100253 1.83125e-05 Force max component initial, final = 0.0771827 4.67964e-06 Final line search alpha, max atom move = 1 4.67964e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4118 | 9.4118 | 9.4118 | 0.0 | 91.71 Neigh | 0.052763 | 0.052763 | 0.052763 | 0.0 | 0.51 Comm | 0.13286 | 0.13286 | 0.13286 | 0.0 | 1.29 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.021138 | 0.021138 | 0.021138 | 0.0 | 0.21 Other | | 0.6442 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45640 ave 45640 max 45640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45640 Ave neighs/atom = 393.448 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14936 -334.92156 -334.92156 8.5400454 -61.78084 46.189886 41.21109 -334.92156 0 15000 -334.92158 -334.92158 0.655219 -1.5291342 0.97132475 2.5234665 -334.92158 0 15100 -334.92158 -334.92158 -0.22077485 -0.41306071 -0.67674592 0.42748206 -334.92158 0 15200 -334.92158 -334.92158 -0.042815649 -0.085269944 -0.15217311 0.1089961 -334.92158 0 15300 -334.92158 -334.92158 -0.021349145 -0.029960375 -0.011289961 -0.0227971 -334.92158 0 15400 -334.92158 -334.92158 -9.3362833e-05 0.00099872149 -0.0014456428 0.00016683277 -334.92158 0 15500 -334.92158 -334.92158 -4.821952e-05 -1.9965827e-05 -6.72839e-05 -5.7408832e-05 -334.92158 0 15563 -334.92158 -334.92158 1.3021412e-06 1.2430469e-06 2.8253646e-06 -1.6198795e-07 -334.92158 0 Loop time of 17.4602 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.921559948 -334.921576515 -334.921576515 Force two-norm initial, final = 0.105411 9.7499e-09 Force max component initial, final = 0.0737362 3.372e-09 Final line search alpha, max atom move = 1 3.372e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.916 | 15.916 | 15.916 | 0.0 | 91.15 Neigh | 0.048317 | 0.048317 | 0.048317 | 0.0 | 0.28 Comm | 0.49256 | 0.49256 | 0.49256 | 0.0 | 2.82 Output | 0.020626 | 0.020626 | 0.020626 | 0.0 | 0.12 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.01 Other | | 0.9819 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45650 ave 45650 max 45650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45650 Ave neighs/atom = 393.534 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 : 15563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15563 -334.91477 -334.91477 11.996219 -51.112103 45.150263 41.950498 -334.91477 0 15600 -334.91478 -334.91478 0.22190836 -2.309919 2.3717301 0.60391397 -334.91478 0 15700 -334.91478 -334.91478 -0.062609448 -0.13377466 -0.0075400741 -0.046513615 -334.91478 0 15800 -334.91478 -334.91478 -0.026749063 -0.061778071 0.0032250665 -0.021694183 -334.91478 0 15900 -334.91478 -334.91478 -0.013848529 -0.03624916 0.0023347778 -0.0076312047 -334.91478 0 16000 -334.91478 -334.91478 -8.7443757e-06 -8.0135298e-06 -9.2966726e-06 -8.9229246e-06 -334.91478 0 16100 -334.91478 -334.91478 2.8095554e-08 2.9142701e-08 5.9901252e-08 -4.7572896e-09 -334.91478 0 16106 -334.91478 -334.91478 2.1834657e-09 7.8713347e-09 -3.7723563e-09 2.4514187e-09 -334.91478 0 Loop time of 15.2419 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 = -334.914768006 -334.914784274 -334.914784274 Force two-norm initial, final = 0.0967254 4.86756e-11 Force max component initial, final = 0.0610037 1.09312e-11 Final line search alpha, max atom move = 1 1.09312e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.324 | 14.324 | 14.324 | 0.0 | 93.98 Neigh | 0.090506 | 0.090506 | 0.090506 | 0.0 | 0.59 Comm | 0.19634 | 0.19634 | 0.19634 | 0.0 | 1.29 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.01 Other | | 0.6298 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7469 ave 7469 max 7469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45650 ave 45650 max 45650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45650 Ave neighs/atom = 393.534 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 : 16106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16106 -334.90799 -334.90799 8.5494709 -59.330376 43.633823 41.344966 -334.90799 0 16200 -334.908 -334.908 0.16707332 0.24375786 0.17257821 0.084883896 -334.908 0 16300 -334.908 -334.908 0.28134603 0.33496725 0.14031112 0.36875972 -334.908 0 16400 -334.908 -334.908 0.066116858 -0.076497448 0.25384378 0.02100424 -334.908 0 16500 -334.908 -334.908 0.01114983 0.0043341526 0.016285245 0.012830092 -334.908 0 16600 -334.908 -334.908 0.00014284032 -0.0005956286 0.00073076513 0.00029338443 -334.908 0 16684 -334.908 -334.908 1.6622987e-06 9.6048644e-07 6.0616894e-07 3.4202406e-06 -334.908 0 Loop time of 16.3579 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.907986731 -334.908002986 -334.908002986 Force two-norm initial, final = 0.101875 8.47407e-09 Force max component initial, final = 0.0708135 4.08215e-09 Final line search alpha, max atom move = 1 4.08215e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.01 | 15.01 | 15.01 | 0.0 | 91.76 Neigh | 0.052687 | 0.052687 | 0.052687 | 0.0 | 0.32 Comm | 0.28538 | 0.28538 | 0.28538 | 0.0 | 1.74 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.01 Other | | 1.008 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45634 ave 45634 max 45634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45634 Ave neighs/atom = 393.397 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 : 16684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16684 -334.90123 -334.90123 8.5355041 -57.890279 42.308302 41.188489 -334.90123 0 16700 -334.90125 -334.90125 -1.6670479 -5.791662 -2.0063803 2.7968986 -334.90125 0 16800 -334.90125 -334.90125 0.19499308 0.30430755 0.080686905 0.19998478 -334.90125 0 16900 -334.90125 -334.90125 0.039476809 0.038627282 0.020010049 0.059793096 -334.90125 0 17000 -334.90125 -334.90125 0.0072038539 0.0053054437 0.0085066116 0.0077995065 -334.90125 0 17100 -334.90125 -334.90125 -0.00020973153 -0.00062773154 -0.00054846008 0.00054699702 -334.90125 0 17200 -334.90125 -334.90125 2.9141413e-08 2.6164485e-08 3.4664426e-08 2.6595329e-08 -334.90125 0 17231 -334.90125 -334.90125 6.0576096e-09 1.2799823e-08 1.4083603e-10 5.23217e-09 -334.90125 0 Loop time of 15.3746 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 = -334.901232396 -334.901248343 -334.901248343 Force two-norm initial, final = 0.0997768 2.23497e-11 Force max component initial, final = 0.0690955 1.52783e-11 Final line search alpha, max atom move = 1 1.52783e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.421 | 14.421 | 14.421 | 0.0 | 93.80 Neigh | 0.073169 | 0.073169 | 0.073169 | 0.0 | 0.48 Comm | 0.25796 | 0.25796 | 0.25796 | 0.0 | 1.68 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.01 Other | | 0.6214 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45634 ave 45634 max 45634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45634 Ave neighs/atom = 393.397 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 : 17231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17231 -334.89454 -334.89454 11.905447 -48.470336 40.950562 43.236114 -334.89454 0 17300 -334.89455 -334.89455 1.691877 0.84951914 2.2303367 1.9957752 -334.89455 0 17400 -334.89455 -334.89455 0.49797684 0.68821811 0.63988973 0.16582267 -334.89455 0 17500 -334.89455 -334.89455 0.2765974 0.63547408 0.019288931 0.17502919 -334.89455 0 17600 -334.89455 -334.89455 -0.24303965 -0.25127499 -0.2894186 -0.18842536 -334.89455 0 17700 -334.89455 -334.89455 -0.00023224949 -0.000177303 -0.00027446004 -0.00024498543 -334.89455 0 17777 -334.89455 -334.89455 4.7610131e-05 -8.9220013e-05 -6.1033718e-05 0.00029308412 -334.89455 0 Loop time of 15.2712 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 = -334.894536931 -334.894552913 -334.894552913 Force two-norm initial, final = 0.0928243 3.78487e-07 Force max component initial, final = 0.0578529 3.49814e-07 Final line search alpha, max atom move = 1 3.49814e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.287 | 14.287 | 14.287 | 0.0 | 93.56 Neigh | 0.046726 | 0.046726 | 0.046726 | 0.0 | 0.31 Comm | 0.22485 | 0.22485 | 0.22485 | 0.0 | 1.47 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.021559 | 0.021559 | 0.021559 | 0.0 | 0.14 Other | | 0.6905 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45618 ave 45618 max 45618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45618 Ave neighs/atom = 393.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17777 -334.88793 -334.88793 8.3664588 -54.858985 39.557252 40.40111 -334.88793 0 17800 -334.88794 -334.88794 -0.2636444 -0.048198927 -1.1679557 0.42522139 -334.88794 0 17900 -334.88794 -334.88794 0.028018351 -0.0001350001 0.072351026 0.011839026 -334.88794 0 18000 -334.88794 -334.88794 -0.017949282 -0.0024385271 -0.030007418 -0.0214019 -334.88794 0 18100 -334.88794 -334.88794 0.00074495891 -0.00021253509 0.0022658159 0.00018159593 -334.88794 0 18200 -334.88794 -334.88794 9.5775428e-07 -3.8797192e-07 6.3223446e-07 2.6290003e-06 -334.88794 0 18300 -334.88794 -334.88794 -2.7963959e-08 -1.5114703e-08 -8.651447e-09 -6.0125728e-08 -334.88794 0 18311 -334.88794 -334.88794 1.031014e-08 5.3235115e-09 9.0863191e-09 1.652059e-08 -334.88794 0 Loop time of 14.8996 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.887925325 -334.887940384 -334.887940384 Force two-norm initial, final = 0.0951205 5.13095e-11 Force max component initial, final = 0.0654793 1.97186e-11 Final line search alpha, max atom move = 1 1.97186e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.83 | 13.83 | 13.83 | 0.0 | 92.82 Neigh | 0.12892 | 0.12892 | 0.12892 | 0.0 | 0.87 Comm | 0.265 | 0.265 | 0.265 | 0.0 | 1.78 Output | 0.020616 | 0.020616 | 0.020616 | 0.0 | 0.14 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.01 Other | | 0.654 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45616 ave 45616 max 45616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45616 Ave neighs/atom = 393.241 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 : 18311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18311 -334.88141 -334.88141 8.2665104 -53.166529 38.140794 39.825267 -334.88141 0 18400 -334.88142 -334.88142 -0.28790902 -0.73598233 -0.30186536 0.17412063 -334.88142 0 18500 -334.88142 -334.88142 0.7308162 1.0287016 0.6147587 0.54898829 -334.88142 0 18600 -334.88142 -334.88142 -0.13637436 -0.25502492 -0.28511186 0.13101369 -334.88142 0 18700 -334.88142 -334.88142 0.10990466 0.056258307 0.28050474 -0.0070490688 -334.88142 0 18778 -334.88142 -334.88142 -7.9574077e-05 0.002017051 -0.0013299616 -0.0009258116 -334.88142 0 Loop time of 13.1124 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.881408406 -334.881422908 -334.881422908 Force two-norm initial, final = 0.0925135 4.18937e-06 Force max component initial, final = 0.0634599 2.40771e-06 Final line search alpha, max atom move = 1 2.40771e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.994 | 11.994 | 11.994 | 0.0 | 91.47 Neigh | 0.12903 | 0.12903 | 0.12903 | 0.0 | 0.98 Comm | 0.21473 | 0.21473 | 0.21473 | 0.0 | 1.64 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.01 Other | | 0.7738 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45616 ave 45616 max 45616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45616 Ave neighs/atom = 393.241 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 : 18778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18778 -334.87501 -334.87501 8.1397506 -51.395964 36.696 39.119216 -334.87501 0 18800 -334.87502 -334.87502 0.080408326 0.83434622 -0.62068217 0.027560928 -334.87502 0 18900 -334.87502 -334.87502 0.14134258 0.0095215115 -0.59743989 1.0119461 -334.87502 0 19000 -334.87502 -334.87502 0.21773521 0.34488989 0.072013906 0.23630182 -334.87502 0 19100 -334.87502 -334.87502 0.015053537 -0.029284324 0.087510752 -0.013065816 -334.87502 0 19200 -334.87502 -334.87502 0.00054679442 0.00035840517 0.00074534238 0.00053663572 -334.87502 0 19300 -334.87502 -334.87502 2.2152585e-05 6.1274058e-05 0.00028591614 -0.00028073244 -334.87502 0 19400 -334.87502 -334.87502 1.0746222e-06 1.331104e-06 1.0016456e-06 8.9111687e-07 -334.87502 0 19500 -334.87502 -334.87502 -1.8805e-08 -7.2208371e-08 -1.3532808e-08 2.9326179e-08 -334.87502 0 19600 -334.87502 -334.87502 3.9011489e-09 7.8144275e-09 2.8167211e-09 1.0722979e-09 -334.87502 0 19609 -334.87502 -334.87502 9.0967495e-10 4.887561e-09 1.586642e-09 -3.7451781e-09 -334.87502 0 Loop time of 23.2811 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 = -334.875007713 -334.875021584 -334.875021584 Force two-norm initial, final = 0.0897454 9.02048e-12 Force max component initial, final = 0.0613472 5.83422e-12 Final line search alpha, max atom move = 1 5.83422e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.907 | 21.907 | 21.907 | 0.0 | 94.10 Neigh | 0.055718 | 0.055718 | 0.055718 | 0.0 | 0.24 Comm | 0.38338 | 0.38338 | 0.38338 | 0.0 | 1.65 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.058827 | 0.058827 | 0.058827 | 0.0 | 0.25 Other | | 0.8762 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45600 ave 45600 max 45600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45600 Ave neighs/atom = 393.103 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 : 19609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19609 -334.86874 -334.86874 7.9874926 -49.557061 35.228658 38.29088 -334.86874 0 19700 -334.86876 -334.86876 0.32398253 0.48815634 -0.18466041 0.66845166 -334.86876 0 19742 -334.86876 -334.86876 0.0025121178 0.019516067 -0.0183632 0.0063834861 -334.86876 0 Loop time of 3.82056 on 1 procs for 133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.868743398 -334.868756584 -334.868756584 Force two-norm initial, final = 0.0868317 6.09716e-05 Force max component initial, final = 0.0591529 2.32963e-05 Final line search alpha, max atom move = 1 2.32963e-05 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4846 | 3.4846 | 3.4846 | 0.0 | 91.21 Neigh | 0.092566 | 0.092566 | 0.092566 | 0.0 | 2.42 Comm | 0.089525 | 0.089525 | 0.089525 | 0.0 | 2.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Other | | 0.1535 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45600 ave 45600 max 45600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45600 Ave neighs/atom = 393.103 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 : 19742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19742 -334.86263 -334.86263 7.8131318 -47.627926 33.718022 37.3493 -334.86263 0 19800 -334.86265 -334.86265 0.66981005 -0.139447 -0.45415229 2.6030294 -334.86265 0 19900 -334.86265 -334.86265 0.054112316 0.035104739 0.11403032 0.013201883 -334.86265 0 20000 -334.86265 -334.86265 0.052723463 -0.10239683 0.10016758 0.16039964 -334.86265 0 20100 -334.86265 -334.86265 -0.0065624276 0.12463135 -0.0077022919 -0.13661634 -334.86265 0 20200 -334.86265 -334.86265 1.2252261e-05 -0.00064143667 0.00076665165 -8.8458202e-05 -334.86265 0 Loop time of 12.8138 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 = -334.862634696 -334.862647161 -334.862647161 Force two-norm initial, final = 0.0837468 1.20695e-06 Force max component initial, final = 0.0568509 9.15094e-07 Final line search alpha, max atom move = 1 9.15094e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.876 | 11.876 | 11.876 | 0.0 | 92.68 Neigh | 0.086592 | 0.086592 | 0.086592 | 0.0 | 0.68 Comm | 0.091187 | 0.091187 | 0.091187 | 0.0 | 0.71 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.01 Other | | 0.7588 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45592 ave 45592 max 45592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45592 Ave neighs/atom = 393.034 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20200 -334.8567 -334.8567 7.6103397 -45.673231 32.222688 36.281562 -334.8567 0 20300 -334.85671 -334.85671 0.0043347466 0.62803435 -0.10174739 -0.51328272 -334.85671 0 20400 -334.85671 -334.85671 0.15799137 0.19570805 0.38881905 -0.11055299 -334.85671 0 20500 -334.85671 -334.85671 0.033003033 0.0050519728 0.052857049 0.041100077 -334.85671 0 20588 -334.85671 -334.85671 -0.0014925987 0.014926962 0.0023840567 -0.021788815 -334.85671 0 Loop time of 10.9215 on 1 procs for 388 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.856699937 -334.856711611 -334.856711611 Force two-norm initial, final = 0.0805677 3.21758e-05 Force max component initial, final = 0.0545183 2.60081e-05 Final line search alpha, max atom move = 1 2.60081e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.104 | 10.104 | 10.104 | 0.0 | 92.51 Neigh | 0.089234 | 0.089234 | 0.089234 | 0.0 | 0.82 Comm | 0.22856 | 0.22856 | 0.22856 | 0.0 | 2.09 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.01 Other | | 0.4989 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45600 ave 45600 max 45600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45600 Ave neighs/atom = 393.103 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 : 20588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20588 -334.85096 -334.85096 7.3862985 -43.621396 30.689316 35.090975 -334.85096 0 20600 -334.85097 -334.85097 5.3239893 9.7763508 11.054298 -4.8586809 -334.85097 0 20700 -334.85097 -334.85097 0.40743032 -0.63310095 0.3478165 1.5075754 -334.85097 0 20800 -334.85097 -334.85097 -0.13280794 -0.063496995 -0.35216247 0.017235652 -334.85097 0 20900 -334.85097 -334.85097 -0.020467021 -0.080157084 -0.015225637 0.033981658 -334.85097 0 21000 -334.85097 -334.85097 0.012129927 0.057481774 -0.038458665 0.017366671 -334.85097 0 21100 -334.85097 -334.85097 2.3268815e-06 -4.1714346e-05 4.9538303e-05 -8.4331249e-07 -334.85097 0 21200 -334.85097 -334.85097 9.472666e-08 9.7637026e-08 7.6637375e-08 1.0990558e-07 -334.85097 0 21202 -334.85097 -334.85097 6.9048164e-08 9.80348e-08 1.0222053e-07 6.8891635e-09 -334.85097 0 Loop time of 17.2562 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 = -334.850956442 -334.850967301 -334.850967301 Force two-norm initial, final = 0.0772068 2.34782e-10 Force max component initial, final = 0.0520696 1.22016e-10 Final line search alpha, max atom move = 1 1.22016e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.906 | 15.906 | 15.906 | 0.0 | 92.17 Neigh | 0.11285 | 0.11285 | 0.11285 | 0.0 | 0.65 Comm | 0.41873 | 0.41873 | 0.41873 | 0.0 | 2.43 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.01 Other | | 0.8173 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45604 ave 45604 max 45604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45604 Ave neighs/atom = 393.138 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 : 21202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21202 -334.84542 -334.84542 0.25922552 -56.980967 28.691033 29.067611 -334.84542 0 21300 -334.84543 -334.84543 0.3196369 0.87105911 -0.60442071 0.69227229 -334.84543 0 21400 -334.84543 -334.84543 0.072744426 0.24238812 -0.05376819 0.02961335 -334.84543 0 21500 -334.84543 -334.84543 0.10978163 0.30611591 0.096972126 -0.073743154 -334.84543 0 21600 -334.84543 -334.84543 0.0042474224 0.059653294 0.02780372 -0.074714746 -334.84543 0 21700 -334.84543 -334.84543 3.9735283e-05 2.5501486e-05 2.9011029e-05 6.4693333e-05 -334.84543 0 21787 -334.84543 -334.84543 -1.7505017e-07 -1.6931736e-06 -1.5951661e-06 2.7631892e-06 -334.84543 0 Loop time of 16.4439 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 = -334.845423885 -334.845433561 -334.845433561 Force two-norm initial, final = 0.0844768 5.28619e-09 Force max component initial, final = 0.0680172 3.29831e-09 Final line search alpha, max atom move = 1 3.29831e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.221 | 15.221 | 15.221 | 0.0 | 92.56 Neigh | 0.048677 | 0.048677 | 0.048677 | 0.0 | 0.30 Comm | 0.24898 | 0.24898 | 0.24898 | 0.0 | 1.51 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 0.01 Other | | 0.9242 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45612 ave 45612 max 45612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45612 Ave neighs/atom = 393.207 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 : 21787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21787 -334.84015 -334.84015 6.7761624 -39.621582 27.559227 32.390842 -334.84015 0 21800 -334.84015 -334.84015 4.2498483 -4.6348519 8.5779309 8.806466 -334.84015 0 21900 -334.84016 -334.84016 -0.53292623 -0.59803325 -0.58000693 -0.42073852 -334.84016 0 22000 -334.84016 -334.84016 -0.051808965 -0.052772572 -0.041649321 -0.061005002 -334.84016 0 22100 -334.84016 -334.84016 -0.00010796144 -0.0019504088 -0.0027386638 0.0043651883 -334.84016 0 22167 -334.84016 -334.84016 -2.1413376e-05 7.1966073e-05 8.5411022e-05 -0.00022161722 -334.84016 0 Loop time of 10.6264 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 = -334.840146469 -334.840155639 -334.840155639 Force two-norm initial, final = 0.0703153 8.40177e-07 Force max component initial, final = 0.0472957 2.64538e-07 Final line search alpha, max atom move = 1 2.64538e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.06 | 10.06 | 10.06 | 0.0 | 94.67 Neigh | 0.0090222 | 0.0090222 | 0.0090222 | 0.0 | 0.08 Comm | 0.12952 | 0.12952 | 0.12952 | 0.0 | 1.22 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.01 Other | | 0.4269 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45612 ave 45612 max 45612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45612 Ave neighs/atom = 393.207 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22167 -334.83511 -334.83511 6.4923336 -37.424605 25.970739 30.930867 -334.83511 0 22200 -334.83512 -334.83512 -0.095593293 0.14212081 -0.09925596 -0.32964472 -334.83512 0 22300 -334.83512 -334.83512 -0.16209194 -0.21831064 -0.3349994 0.067034239 -334.83512 0 22400 -334.83512 -334.83512 0.0056682589 0.019694791 -0.019079635 0.016389621 -334.83512 0 22407 -334.83512 -334.83512 -0.0089373771 -0.01006221 -0.0066116981 -0.010138224 -334.83512 0 Loop time of 6.77322 on 1 procs for 240 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.835107694 -334.835116012 -334.835116012 Force two-norm initial, final = 0.066622 1.94624e-05 Force max component initial, final = 0.0446736 1.21018e-05 Final line search alpha, max atom move = 1 1.21018e-05 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2899 | 6.2899 | 6.2899 | 0.0 | 92.86 Neigh | 0.046907 | 0.046907 | 0.046907 | 0.0 | 0.69 Comm | 0.11829 | 0.11829 | 0.11829 | 0.0 | 1.75 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.01 Other | | 0.3175 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45612 ave 45612 max 45612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45612 Ave neighs/atom = 393.207 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22407 -334.83032 -334.83032 6.1819992 -35.190424 24.360394 29.376028 -334.83032 0 22500 -334.83033 -334.83033 0.16056089 0.2441416 0.17090187 0.066639209 -334.83033 0 22600 -334.83033 -334.83033 0.030636984 0.037135551 0.041292129 0.013483273 -334.83033 0 22700 -334.83033 -334.83033 0.0019827005 0.0056667461 0.0051039253 -0.00482257 -334.83033 0 22800 -334.83033 -334.83033 -0.000144198 0.0020631535 0.00155121 -0.0040469575 -334.83033 0 22900 -334.83033 -334.83033 -2.0102161e-07 -3.5377932e-07 -3.0201294e-07 5.2727411e-08 -334.83033 0 23000 -334.83033 -334.83033 2.2479407e-08 3.8131057e-08 1.3361811e-08 1.5945353e-08 -334.83033 0 23100 -334.83033 -334.83033 -5.6075964e-09 -4.9242998e-09 -1.4683456e-09 -1.0430144e-08 -334.83033 0 23173 -334.83033 -334.83033 1.5339642e-09 3.5156533e-10 2.2876663e-09 1.9626609e-09 -334.83033 0 Loop time of 21.3168 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 = -334.830320838 -334.830328308 -334.830328308 Force two-norm initial, final = 0.0628211 4.6154e-12 Force max component initial, final = 0.042007 2.73077e-12 Final line search alpha, max atom move = 1 2.73077e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.727 | 19.727 | 19.727 | 0.0 | 92.54 Neigh | 0.12708 | 0.12708 | 0.12708 | 0.0 | 0.60 Comm | 0.25917 | 0.25917 | 0.25917 | 0.0 | 1.22 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.01 Other | | 1.202 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45612 ave 45612 max 45612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45612 Ave neighs/atom = 393.207 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23173 -334.8258 -334.8258 2.4264851 -33.736681 22.749573 18.266563 -334.8258 0 23200 -334.82581 -334.82581 0.24712818 0.80188322 0.19719902 -0.25769771 -334.82581 0 23300 -334.82581 -334.82581 0.025663052 0.086437982 -0.060067659 0.050618833 -334.82581 0 23400 -334.82581 -334.82581 0.018815718 0.064169856 0.0065803735 -0.014303076 -334.82581 0 23500 -334.82581 -334.82581 0.00068106833 -0.0018429011 0.0033354956 0.0005506104 -334.82581 0 23552 -334.82581 -334.82581 5.1207679e-05 -0.00065826467 -0.00050825137 0.0013201391 -334.82581 0 Loop time of 10.6842 on 1 procs for 379 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.825801675 -334.825807325 -334.825807325 Force two-norm initial, final = 0.0540487 2.41846e-06 Force max component initial, final = 0.040272 1.57586e-06 Final line search alpha, max atom move = 1 1.57586e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9049 | 9.9049 | 9.9049 | 0.0 | 92.71 Neigh | 0.0089941 | 0.0089941 | 0.0089941 | 0.0 | 0.08 Comm | 0.21127 | 0.21127 | 0.21127 | 0.0 | 1.98 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.01 Other | | 0.5581 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45612 ave 45612 max 45612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45612 Ave neighs/atom = 393.207 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 : 23552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23552 -334.82156 -334.82156 2.0743885 -31.402593 21.125135 16.500623 -334.82156 0 23600 -334.82157 -334.82157 0.36889831 0.15711152 0.28803889 0.66154451 -334.82157 0 23700 -334.82157 -334.82157 0.41989522 0.40295532 0.55511125 0.30161909 -334.82157 0 23800 -334.82157 -334.82157 -0.1288097 -0.21742838 -0.057863588 -0.11113715 -334.82157 0 23900 -334.82157 -334.82157 0.0066118349 0.0046478598 0.019656824 -0.0044691789 -334.82157 0 23909 -334.82157 -334.82157 -0.00080841047 -0.012272476 0.0053444305 0.0045028145 -334.82157 0 Loop time of 10.0221 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 = -334.821563738 -334.821568641 -334.821568641 Force two-norm initial, final = 0.0501322 2.68588e-05 Force max component initial, final = 0.0374859 1.46503e-05 Final line search alpha, max atom move = 1 1.46503e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1963 | 9.1963 | 9.1963 | 0.0 | 91.76 Neigh | 0.0029497 | 0.0029497 | 0.0029497 | 0.0 | 0.03 Comm | 0.17198 | 0.17198 | 0.17198 | 0.0 | 1.72 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.01 Other | | 0.6499 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7475 ave 7475 max 7475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45612 ave 45612 max 45612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45612 Ave neighs/atom = 393.207 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 : 23909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23909 -334.81762 -334.81762 1.6941923 -34.437081 15.930682 23.588976 -334.81762 0 24000 -334.81763 -334.81763 0.38285729 1.3799356 0.047447959 -0.27881165 -334.81763 0 24100 -334.81763 -334.81763 -0.10468844 -0.15810824 -0.1868534 0.030896335 -334.81763 0 24200 -334.81763 -334.81763 0.0038865632 0.011612238 0.029466054 -0.029418602 -334.81763 0 24300 -334.81763 -334.81763 0.0025335189 0.0022191917 -0.0006003979 0.0059817629 -334.81763 0 24400 -334.81763 -334.81763 2.2612392e-06 -1.0554931e-05 -2.7914585e-06 2.0130107e-05 -334.81763 0 24500 -334.81763 -334.81763 2.2489852e-08 3.9262859e-07 -2.5656422e-07 -6.8594814e-08 -334.81763 0 24600 -334.81763 -334.81763 1.3738971e-09 2.314291e-09 1.1231958e-09 6.8420437e-10 -334.81763 0 24624 -334.81763 -334.81763 9.0563072e-09 1.5663812e-08 1.3350675e-08 -1.8455659e-09 -334.81763 0 Loop time of 19.962 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 = -334.817623473 -334.81762845 -334.81762845 Force two-norm initial, final = 0.053979 2.48787e-11 Force max component initial, final = 0.0411084 1.86989e-11 Final line search alpha, max atom move = 1 1.86989e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.604 | 18.604 | 18.604 | 0.0 | 93.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28755 | 0.28755 | 0.28755 | 0.0 | 1.44 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.01 Other | | 1.069 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45612 ave 45612 max 45612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45612 Ave neighs/atom = 393.207 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 : 24624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24624 -334.814 -334.814 -2.1444749 -41.334966 17.337146 17.564396 -334.814 0 24700 -334.814 -334.814 -0.36045237 -0.31301332 -0.43832978 -0.330014 -334.814 0 24800 -334.814 -334.814 0.00099595847 -0.0073013773 -0.13355278 0.14384204 -334.814 0 24900 -334.814 -334.814 -0.0040981682 -0.022700816 0.029726308 -0.019319997 -334.814 0 25000 -334.814 -334.814 0.0017239525 0.00052593832 0.0029200545 0.0017258645 -334.814 0 25100 -334.814 -334.814 2.0757996e-06 1.524453e-06 2.8985096e-07 4.413095e-06 -334.814 0 25200 -334.814 -334.814 -1.4603732e-07 -1.5983445e-07 -3.340385e-07 5.5760978e-08 -334.814 0 25248 -334.814 -334.814 -1.9869438e-08 1.5691588e-08 -3.7913853e-08 -3.738605e-08 -334.814 0 Loop time of 17.3311 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 = -334.813995685 -334.813999596 -334.813999596 Force two-norm initial, final = 0.0579426 6.71301e-11 Force max component initial, final = 0.0493427 4.52578e-11 Final line search alpha, max atom move = 1 4.52578e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.988 | 15.988 | 15.988 | 0.0 | 92.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3853 | 0.3853 | 0.3853 | 0.0 | 2.22 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.042011 | 0.042011 | 0.042011 | 0.0 | 0.24 Other | | 0.9154 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45612 ave 45612 max 45612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45612 Ave neighs/atom = 393.207 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 : 25248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25248 -334.8107 -334.8107 4.2764646 -23.67051 16.113973 20.385931 -334.8107 0 25300 -334.81071 -334.81071 -1.2572386 -0.69870315 -2.6354056 -0.43760691 -334.81071 0 25400 -334.81071 -334.81071 0.13745127 0.20639297 0.1331992 0.072761656 -334.81071 0 25476 -334.81071 -334.81071 -0.022417795 0.017853715 -0.088701514 0.0035944145 -334.81071 0 Loop time of 6.42903 on 1 procs for 228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.81070194 -334.810705513 -334.810705513 Force two-norm initial, final = 0.0425691 0.000109794 Force max component initial, final = 0.0282561 0.000105884 Final line search alpha, max atom move = 1 0.000105884 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.063 | 6.063 | 6.063 | 0.0 | 94.31 Neigh | 0.043634 | 0.043634 | 0.043634 | 0.0 | 0.68 Comm | 0.055865 | 0.055865 | 0.055865 | 0.0 | 0.87 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.01 Other | | 0.2659 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45604 ave 45604 max 45604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45604 Ave neighs/atom = 393.138 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 : 25476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25476 -334.80774 -334.80774 -9.9223596 -41.652753 10.147485 1.7381885 -334.80774 0 25500 -334.80774 -334.80774 1.0758303 2.3510308 3.714611 -2.8381509 -334.80774 0 25600 -334.80774 -334.80774 -0.12664475 -0.27969467 -0.18622833 0.085988758 -334.80774 0 25700 -334.80774 -334.80774 -0.036457839 -0.043748652 -0.10225344 0.036628576 -334.80774 0 25800 -334.80774 -334.80774 0.0024961513 -0.0057561888 -0.0020568397 0.015301482 -334.80774 0 25813 -334.80774 -334.80774 -0.034471241 -0.066878322 -0.032785444 -0.0037499572 -334.80774 0 Loop time of 9.36925 on 1 procs for 337 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.807738124 -334.80774114 -334.80774114 Force two-norm initial, final = 0.0515557 9.00536e-05 Force max component initial, final = 0.0497222 7.98364e-05 Final line search alpha, max atom move = 1 7.98364e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7417 | 8.7417 | 8.7417 | 0.0 | 93.30 Neigh | 0.002954 | 0.002954 | 0.002954 | 0.0 | 0.03 Comm | 0.18255 | 0.18255 | 0.18255 | 0.0 | 1.95 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.02107 | 0.02107 | 0.02107 | 0.0 | 0.22 Other | | 0.4208 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45604 ave 45604 max 45604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45604 Ave neighs/atom = 393.138 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 : 25813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25813 -334.80514 -334.80514 3.2936536 -19.012046 12.670469 16.222538 -334.80514 0 25900 -334.80514 -334.80514 0.015925045 0.0031313957 0.043889457 0.00075428296 -334.80514 0 26000 -334.80514 -334.80514 0.00026366844 0.0015050512 -0.0014984044 0.00078435848 -334.80514 0 26047 -334.80514 -334.80514 -4.299449e-05 1.3639067e-05 -0.00015478666 1.2164121e-05 -334.80514 0 Loop time of 6.62357 on 1 procs for 234 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.805140576 -334.805142893 -334.805142893 Force two-norm initial, final = 0.0339467 1.97246e-07 Force max component initial, final = 0.022695 1.8477e-07 Final line search alpha, max atom move = 1 1.8477e-07 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9788 | 5.9788 | 5.9788 | 0.0 | 90.27 Neigh | 0.039566 | 0.039566 | 0.039566 | 0.0 | 0.60 Comm | 0.11325 | 0.11325 | 0.11325 | 0.0 | 1.71 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.01 Other | | 0.4913 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7475 ave 7475 max 7475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45604 ave 45604 max 45604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45604 Ave neighs/atom = 393.138 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 : 26047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26047 -334.80287 -334.80287 2.9234512 -16.441753 11.0161 14.196006 -334.80287 0 26100 -334.80287 -334.80287 -0.44489018 0.038536002 -0.47171407 -0.90149247 -334.80287 0 26200 -334.80287 -334.80287 -0.24393194 0.013364502 -0.27938914 -0.46577118 -334.80287 0 26300 -334.80287 -334.80287 -0.077932318 -0.083293191 -0.083292743 -0.067211019 -334.80287 0 26400 -334.80287 -334.80287 0.0015556014 -0.00033471863 0.0010568673 0.0039446555 -334.80287 0 26500 -334.80287 -334.80287 0.00013582553 0.0013228748 -0.0012009176 0.00028551941 -334.80287 0 26600 -334.80287 -334.80287 -9.3235103e-07 -1.004977e-06 -7.8062229e-07 -1.0114538e-06 -334.80287 0 26663 -334.80287 -334.80287 9.7314632e-09 1.0663491e-08 5.7222518e-09 1.2808646e-08 -334.80287 0 Loop time of 17.3384 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 = -334.802872841 -334.802874625 -334.802874625 Force two-norm initial, final = 0.029515 4.01069e-11 Force max component initial, final = 0.0196269 1.52899e-11 Final line search alpha, max atom move = 1 1.52899e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.177 | 16.177 | 16.177 | 0.0 | 93.30 Neigh | 0.04665 | 0.04665 | 0.04665 | 0.0 | 0.27 Comm | 0.30849 | 0.30849 | 0.30849 | 0.0 | 1.78 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.01 Other | | 0.8047 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45604 ave 45604 max 45604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45604 Ave neighs/atom = 393.138 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 : 26663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26663 -334.80094 -334.80094 2.5116308 -13.919906 9.323961 12.130838 -334.80094 0 26700 -334.80094 -334.80094 -0.28359864 -0.42632565 0.083083683 -0.50755397 -334.80094 0 26800 -334.80094 -334.80094 -0.011524021 -0.061184874 0.043577738 -0.016964927 -334.80094 0 26900 -334.80094 -334.80094 -0.0075720697 0.00028017332 -0.013414712 -0.0095816708 -334.80094 0 27000 -334.80094 -334.80094 -0.00063934776 -0.00093866702 -0.0018318814 0.00085250511 -334.80094 0 27100 -334.80094 -334.80094 7.8526154e-07 8.8332916e-07 9.0620849e-07 5.6624698e-07 -334.80094 0 27200 -334.80094 -334.80094 -6.1463806e-09 -1.1472079e-08 -4.5415197e-09 -2.4255428e-09 -334.80094 0 27248 -334.80094 -334.80094 -6.2085709e-09 2.9207143e-09 -1.7255632e-08 -4.2907945e-09 -334.80094 0 Loop time of 16.4364 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 = -334.800940554 -334.800941875 -334.800941875 Force two-norm initial, final = 0.025076 2.23261e-11 Force max component initial, final = 0.0166166 2.05984e-11 Final line search alpha, max atom move = 1 2.05984e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.37 | 15.37 | 15.37 | 0.0 | 93.51 Neigh | 0.043728 | 0.043728 | 0.043728 | 0.0 | 0.27 Comm | 0.26079 | 0.26079 | 0.26079 | 0.0 | 1.59 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.01 Other | | 0.7606 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45604 ave 45604 max 45604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45604 Ave neighs/atom = 393.138 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 : 27248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27248 -334.79935 -334.79935 2.0936724 -11.382602 7.6272933 10.036326 -334.79935 0 27300 -334.79935 -334.79935 -0.031768086 -0.037537967 0.038707846 -0.096474135 -334.79935 0 27400 -334.79935 -334.79935 -0.0077726533 -0.03033846 -0.0037876159 0.010808116 -334.79935 0 27427 -334.79935 -334.79935 -0.041286507 -0.0099408431 -0.011696244 -0.10222243 -334.79935 0 Loop time of 5.08424 on 1 procs for 179 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.799348382 -334.79934931 -334.79934931 Force two-norm initial, final = 0.0206034 0.000124388 Force max component initial, final = 0.0135878 0.000122026 Final line search alpha, max atom move = 1 0.000122026 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6354 | 4.6354 | 4.6354 | 0.0 | 91.17 Neigh | 0.043797 | 0.043797 | 0.043797 | 0.0 | 0.86 Comm | 0.092681 | 0.092681 | 0.092681 | 0.0 | 1.82 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.01 Other | | 0.3119 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45604 ave 45604 max 45604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45604 Ave neighs/atom = 393.138 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 : 27427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27427 -334.7981 -334.7981 1.6294741 -8.8428171 5.9154803 7.8157589 -334.7981 0 27500 -334.7981 -334.7981 -0.15386656 -0.72880965 0.033920623 0.23328935 -334.7981 0 27600 -334.7981 -334.7981 0.098864144 0.10784873 0.12155972 0.067183983 -334.7981 0 27700 -334.7981 -334.7981 -3.4645133e-05 0.00038781819 -0.00018564545 -0.00030610813 -334.7981 0 27738 -334.7981 -334.7981 -0.0004463308 -0.00068146355 -0.00061138811 -4.614075e-05 -334.7981 0 Loop time of 8.67436 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 = -334.798100115 -334.798100728 -334.798100728 Force two-norm initial, final = 0.016037 1.40529e-06 Force max component initial, final = 0.010556 8.13495e-07 Final line search alpha, max atom move = 1 8.13495e-07 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1805 | 8.1805 | 8.1805 | 0.0 | 94.31 Neigh | 0.0030031 | 0.0030031 | 0.0030031 | 0.0 | 0.03 Comm | 0.10726 | 0.10726 | 0.10726 | 0.0 | 1.24 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.01 Other | | 0.3828 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45604 ave 45604 max 45604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45604 Ave neighs/atom = 393.138 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 : 27738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27738 -334.7972 -334.7972 1.2435755 -6.2743478 4.2238622 5.7812122 -334.7972 0 27800 -334.7972 -334.7972 0.0086452882 -0.047478256 0.065696453 0.0077176673 -334.7972 0 27900 -334.7972 -334.7972 0.042588768 0.13506353 -0.032549376 0.02525215 -334.7972 0 28000 -334.7972 -334.7972 0.016964215 0.0027556349 0.032202863 0.015934148 -334.7972 0 28100 -334.7972 -334.7972 0.00010198908 -0.00077601591 0.00079319861 0.00028878453 -334.7972 0 28200 -334.7972 -334.7972 -1.3096333e-08 3.0022889e-08 3.1725314e-08 -1.010372e-07 -334.7972 0 28275 -334.7972 -334.7972 2.9925062e-09 1.6634956e-09 5.1098322e-09 2.2041907e-09 -334.7972 0 Loop time of 14.8942 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 = -334.79719869 -334.797199059 -334.797199059 Force two-norm initial, final = 0.0115982 8.11448e-12 Force max component initial, final = 0.00748992 6.09979e-12 Final line search alpha, max atom move = 1 6.09979e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.864 | 13.864 | 13.864 | 0.0 | 93.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31722 | 0.31722 | 0.31722 | 0.0 | 2.13 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.01 Other | | 0.7115 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45628 ave 45628 max 45628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45628 Ave neighs/atom = 393.345 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 : 28275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28275 -334.79665 -334.79665 0.81459757 -3.7079846 2.5200998 3.6316776 -334.79665 0 28300 -334.79665 -334.79665 0.16143357 -0.014869584 0.47264184 0.026528438 -334.79665 0 28400 -334.79665 -334.79665 0.13086669 0.33025998 0.04998006 0.012360032 -334.79665 0 28500 -334.79665 -334.79665 0.029628564 0.024915649 0.026196044 0.037774 -334.79665 0 28600 -334.79665 -334.79665 0.011339477 0.0091950963 0.016252356 0.0085709774 -334.79665 0 28700 -334.79665 -334.79665 2.6053244e-05 0.00043143074 -0.00015972306 -0.00019354795 -334.79665 0 28800 -334.79665 -334.79665 -4.1401303e-08 -1.5253092e-08 -9.1331074e-08 -1.7619742e-08 -334.79665 0 28896 -334.79665 -334.79665 -4.8107349e-08 -3.8872501e-08 -4.8876554e-08 -5.6572993e-08 -334.79665 0 Loop time of 17.3517 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 = -334.796646164 -334.79664637 -334.79664637 Force two-norm initial, final = 0.00710559 1.00745e-10 Force max component initial, final = 0.00442637 6.75333e-11 Final line search alpha, max atom move = 1 6.75333e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.24 | 16.24 | 16.24 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38971 | 0.38971 | 0.38971 | 0.0 | 2.25 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.021579 | 0.021579 | 0.021579 | 0.0 | 0.12 Other | | 0.6996 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 28896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28896 -334.79644 -334.79644 0.38361564 -1.1387706 0.81491768 1.4746998 -334.79644 0 28900 -334.79644 -334.79644 0.15511357 0.075406712 0.090780655 0.29915335 -334.79644 0 29000 -334.79644 -334.79644 -0.027588717 -0.038380766 0.03222801 -0.076613396 -334.79644 0 29097 -334.79644 -334.79644 0.00018055293 -0.0015318262 -7.3355735e-05 0.0021468407 -334.79644 0 Loop time of 5.63837 on 1 procs for 201 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796443747 -334.79644387 -334.79644387 Force two-norm initial, final = 0.00279463 4.0216e-06 Force max component initial, final = 0.00176041 2.56277e-06 Final line search alpha, max atom move = 1 2.56277e-06 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3179 | 5.3179 | 5.3179 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057273 | 0.057273 | 0.057273 | 0.0 | 1.02 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.00 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.01 Other | | 0.2627 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 29097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29097 -334.79659 -334.79659 -0.047614527 1.4295018 -0.89028113 -0.68206422 -334.79659 0 29100 -334.79659 -334.79659 3.2455591 3.4968803 5.7290581 0.51073892 -334.79659 0 29200 -334.79659 -334.79659 0.11217144 0.18428735 0.048199108 0.10402785 -334.79659 0 29300 -334.79659 -334.79659 0.082313747 0.072414518 0.13350199 0.041024732 -334.79659 0 29400 -334.79659 -334.79659 0.032913897 0.034379292 0.039174441 0.025187959 -334.79659 0 29500 -334.79659 -334.79659 0.0060339343 0.0066030958 0.0068901843 0.0046085227 -334.79659 0 29600 -334.79659 -334.79659 1.8089392e-05 3.2241486e-05 8.1718494e-06 1.385484e-05 -334.79659 0 29691 -334.79659 -334.79659 -2.5198699e-08 -2.2552477e-08 -3.0521687e-08 -2.2521934e-08 -334.79659 0 Loop time of 16.6842 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 = -334.796591783 -334.796591905 -334.796591905 Force two-norm initial, final = 0.00258382 8.64011e-11 Force max component initial, final = 0.00170646 3.6435e-11 Final line search alpha, max atom move = 1 3.6435e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.56 | 15.56 | 15.56 | 0.0 | 93.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31003 | 0.31003 | 0.31003 | 0.0 | 1.86 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.01 Other | | 0.8127 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 29691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29691 -334.79709 -334.79709 -0.47850705 3.9984899 -2.5944149 -2.8395962 -334.79709 0 29700 -334.79709 -334.79709 0.73988661 0.34204239 1.1291566 0.7484608 -334.79709 0 29800 -334.79709 -334.79709 -0.06114397 -0.24908155 -0.0083506006 0.074000235 -334.79709 0 29900 -334.79709 -334.79709 -0.0026059403 0.0014563029 -0.0009820595 -0.0082920643 -334.79709 0 30000 -334.79709 -334.79709 -0.00044374605 0.00012277049 0.0015995046 -0.0030535132 -334.79709 0 30064 -334.79709 -334.79709 1.3729869e-05 7.0418621e-05 -0.00011482234 8.559332e-05 -334.79709 0 Loop time of 10.3349 on 1 procs for 373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.797089761 -334.797089962 -334.797089962 Force two-norm initial, final = 0.00686133 6.88117e-07 Force max component initial, final = 0.00477316 1.67273e-07 Final line search alpha, max atom move = 1 1.67273e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6632 | 9.6632 | 9.6632 | 0.0 | 93.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17284 | 0.17284 | 0.17284 | 0.0 | 1.67 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.021122 | 0.021122 | 0.021122 | 0.0 | 0.20 Other | | 0.4775 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 30064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30064 -334.79797 -334.79797 -11.323859 -7.7698991 -4.966875 -21.234802 -334.79797 0 30100 -334.79797 -334.79797 -1.5386848 -0.089399227 -0.99025783 -3.5363974 -334.79797 0 30200 -334.79797 -334.79797 -0.027530221 0.01756065 -0.032310855 -0.067840458 -334.79797 0 30300 -334.79797 -334.79797 -0.049968053 -0.017263483 0.19489228 -0.32753296 -334.79797 0 30400 -334.79797 -334.79797 -0.012365191 -0.01000188 -0.0086432692 -0.018450424 -334.79797 0 30500 -334.79797 -334.79797 -2.691712e-05 -0.00032385809 -0.00035659895 0.00059970568 -334.79797 0 30600 -334.79797 -334.79797 -2.1650067e-07 7.5183205e-06 3.5028904e-06 -1.1670713e-05 -334.79797 0 30700 -334.79797 -334.79797 -1.5922065e-08 4.3316595e-07 -2.5524706e-07 -2.2568509e-07 -334.79797 0 30733 -334.79797 -334.79797 2.1538696e-09 9.0444901e-09 9.6560375e-09 -1.2238919e-08 -334.79797 0 Loop time of 18.6786 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 = -334.797972104 -334.797973775 -334.797973775 Force two-norm initial, final = 0.0277966 2.34389e-11 Force max component initial, final = 0.0253488 1.461e-11 Final line search alpha, max atom move = 1 1.461e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.521 | 17.521 | 17.521 | 0.0 | 93.80 Neigh | 0.042631 | 0.042631 | 0.042631 | 0.0 | 0.23 Comm | 0.34926 | 0.34926 | 0.34926 | 0.0 | 1.87 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.01 Other | | 0.764 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45620 ave 45620 max 45620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45620 Ave neighs/atom = 393.276 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 : 30733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30733 -334.79921 -334.79921 -1.4576443 8.9854883 -6.0080872 -7.350334 -334.79921 0 30800 -334.79921 -334.79921 0.15917558 0.2130646 0.37165569 -0.10719354 -334.79921 0 30900 -334.79921 -334.79921 -0.079664222 -0.1733055 -0.08553377 0.019846606 -334.79921 0 31000 -334.79921 -334.79921 0.025967796 0.068143654 0.029812723 -0.020052987 -334.79921 0 31100 -334.79921 -334.79921 -2.2475583e-05 -0.0022343685 -0.0017555149 0.0039224567 -334.79921 0 31155 -334.79921 -334.79921 1.1847624e-05 0.00026455448 -0.00027952811 5.0516508e-05 -334.79921 0 Loop time of 11.823 on 1 procs for 422 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.799209454 -334.799210054 -334.799210054 Force two-norm initial, final = 0.0158964 4.65299e-07 Force max component initial, final = 0.0107262 3.3368e-07 Final line search alpha, max atom move = 1 3.3368e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.964 | 10.964 | 10.964 | 0.0 | 92.73 Neigh | 0.0029342 | 0.0029342 | 0.0029342 | 0.0 | 0.02 Comm | 0.25519 | 0.25519 | 0.25519 | 0.0 | 2.16 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.01 Other | | 0.6003 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45620 ave 45620 max 45620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45620 Ave neighs/atom = 393.276 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 : 31155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31155 -334.80079 -334.80079 -1.8809725 11.529217 -7.7058288 -9.4663062 -334.80079 0 31200 -334.80079 -334.80079 0.00042392865 -0.1602055 -0.077960661 0.23943794 -334.80079 0 31300 -334.80079 -334.80079 -0.20396341 -0.19772566 -0.21197908 -0.20218549 -334.80079 0 31400 -334.80079 -334.80079 0.002378583 0.022584995 0.022113705 -0.037562951 -334.80079 0 31414 -334.80079 -334.80079 0.027247304 0.075967496 0.045020872 -0.039246455 -334.80079 0 Loop time of 7.23377 on 1 procs for 259 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.800789436 -334.800790352 -334.800790352 Force two-norm initial, final = 0.0203871 0.000117467 Force max component initial, final = 0.0137627 9.06828e-05 Final line search alpha, max atom move = 1 9.06828e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.684 | 6.684 | 6.684 | 0.0 | 92.40 Neigh | 0.0029449 | 0.0029449 | 0.0029449 | 0.0 | 0.04 Comm | 0.22118 | 0.22118 | 0.22118 | 0.0 | 3.06 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.01 Other | | 0.3249 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 31414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31414 -334.80271 -334.80271 -2.2718833 14.134244 -9.3535931 -11.596301 -334.80271 0 31500 -334.80271 -334.80271 0.065712562 0.77204169 0.04671683 -0.62162083 -334.80271 0 31600 -334.80271 -334.80271 0.012557996 0.019160387 0.028113708 -0.0096001057 -334.80271 0 31700 -334.80271 -334.80271 0.0061966392 0.018877437 0.014479644 -0.014767163 -334.80271 0 31800 -334.80271 -334.80271 0.0023104144 0.0025760009 0.0012613158 0.0030939264 -334.80271 0 31888 -334.80271 -334.80271 -2.0328101e-07 -8.0458578e-07 2.4927526e-07 -5.4532526e-08 -334.80271 0 Loop time of 13.4053 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 = -334.802709406 -334.802710719 -334.802710719 Force two-norm initial, final = 0.0249138 1.0295e-09 Force max component initial, final = 0.0168723 9.60433e-10 Final line search alpha, max atom move = 1 9.60433e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.615 | 12.615 | 12.615 | 0.0 | 94.10 Neigh | 0.04705 | 0.04705 | 0.04705 | 0.0 | 0.35 Comm | 0.17814 | 0.17814 | 0.17814 | 0.0 | 1.33 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.01 Other | | 0.5642 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31888 -334.80496 -334.80496 -2.7109713 16.570595 -11.086467 -13.617042 -334.80496 0 31900 -334.80497 -334.80497 -3.6011409 -2.3006799 -2.5482014 -5.9545415 -334.80497 0 32000 -334.80497 -334.80497 -0.30327246 -0.33449777 -0.17908982 -0.39622977 -334.80497 0 32100 -334.80497 -334.80497 -0.059314532 -0.078326501 -0.070899856 -0.028717239 -334.80497 0 32200 -334.80497 -334.80497 -0.042908859 -0.060489667 -0.072293824 0.0040569141 -334.80497 0 32300 -334.80497 -334.80497 -1.3093128e-05 0.001862496 0.0014500736 -0.0033518489 -334.80497 0 32389 -334.80497 -334.80497 1.5391884e-07 1.422156e-05 3.7263256e-06 -1.7486129e-05 -334.80497 0 Loop time of 13.9742 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 = -334.804964568 -334.804966335 -334.804966335 Force two-norm initial, final = 0.029276 2.74064e-08 Force max component initial, final = 0.0197805 2.08735e-08 Final line search alpha, max atom move = 1 2.08735e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.851 | 12.851 | 12.851 | 0.0 | 91.96 Neigh | 0.086309 | 0.086309 | 0.086309 | 0.0 | 0.62 Comm | 0.33935 | 0.33935 | 0.33935 | 0.0 | 2.43 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.01 Other | | 0.6963 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 32389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32389 -334.80755 -334.80755 -3.1153546 19.062816 -12.76811 -15.64077 -334.80755 0 32400 -334.80755 -334.80755 -0.1385457 -0.40620555 -0.3018009 0.29236934 -334.80755 0 32500 -334.80755 -334.80755 -0.55172287 -0.95319678 -0.57765039 -0.12432143 -334.80755 0 32600 -334.80755 -334.80755 -0.054615518 -0.094437268 -0.06309354 -0.0063157462 -334.80755 0 32700 -334.80755 -334.80755 -0.0059485646 -0.014883848 -0.012361461 0.0093996151 -334.80755 0 32800 -334.80755 -334.80755 4.3089357e-06 -0.00055913072 0.00048525264 8.6804892e-05 -334.80755 0 32900 -334.80755 -334.80755 2.2431684e-06 1.2563713e-05 6.7881644e-06 -1.2622372e-05 -334.80755 0 33000 -334.80755 -334.80755 3.2583478e-08 7.2699981e-08 4.7265747e-08 -2.2215294e-08 -334.80755 0 33089 -334.80755 -334.80755 5.1894943e-10 -5.8509012e-11 1.5104585e-09 1.0489876e-10 -334.80755 0 Loop time of 19.5896 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 = -334.807549212 -334.807551506 -334.807551506 Force two-norm initial, final = 0.0336581 2.33867e-12 Force max component initial, final = 0.0227554 1.80306e-12 Final line search alpha, max atom move = 1 1.80306e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.947 | 17.947 | 17.947 | 0.0 | 91.61 Neigh | 0.049687 | 0.049687 | 0.049687 | 0.0 | 0.25 Comm | 0.43722 | 0.43722 | 0.43722 | 0.0 | 2.23 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.021846 | 0.021846 | 0.021846 | 0.0 | 0.11 Other | | 1.134 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 33089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33089 -334.81047 -334.81047 -0.1177157 27.639674 -10.966426 -17.026395 -334.81047 0 33100 -334.81047 -334.81047 0.085454867 -4.9720763 4.8129017 0.41553923 -334.81047 0 33200 -334.81047 -334.81047 0.53758292 0.81137259 0.38683044 0.41454573 -334.81047 0 33300 -334.81047 -334.81047 -0.11540125 -0.28599713 0.042217698 -0.10242432 -334.81047 0 33400 -334.81047 -334.81047 -0.0053799435 0.046808346 -0.047753964 -0.015194213 -334.81047 0 33500 -334.81047 -334.81047 5.9767879e-05 0.00027518835 -0.00065496278 0.00055907807 -334.81047 0 33600 -334.81047 -334.81047 1.4010689e-05 7.8147841e-06 1.86979e-05 1.5519384e-05 -334.81047 0 33605 -334.81047 -334.81047 2.7068042e-06 -2.7745732e-06 1.0650975e-05 2.4401098e-07 -334.81047 0 Loop time of 14.4299 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 = -334.810472031 -334.810474823 -334.810474823 Force two-norm initial, final = 0.0413838 1.34691e-08 Force max component initial, final = 0.0329936 1.27142e-08 Final line search alpha, max atom move = 1 1.27142e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.429 | 13.429 | 13.429 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33584 | 0.33584 | 0.33584 | 0.0 | 2.33 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.01 Other | | 0.6632 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45660 ave 45660 max 45660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45660 Ave neighs/atom = 393.621 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 : 33605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33605 -334.81371 -334.81371 -3.9428641 23.901591 -16.163878 -19.566306 -334.81371 0 33700 -334.81371 -334.81371 0.32364549 0.59975984 0.21422447 0.15695217 -334.81371 0 33800 -334.81371 -334.81371 0.148337 0.17531155 0.016803574 0.25289586 -334.81371 0 33900 -334.81371 -334.81371 -0.0023976781 -0.029144772 -0.024565956 0.046517694 -334.81371 0 34000 -334.81371 -334.81371 -0.00074689198 -0.0010648929 -0.00015549597 -0.0010202871 -334.81371 0 34100 -334.81371 -334.81371 -7.8090121e-07 -8.6493357e-06 -1.6095036e-05 2.2401668e-05 -334.81371 0 34109 -334.81371 -334.81371 2.0929279e-05 -1.6540143e-05 7.3851136e-05 5.4768447e-06 -334.81371 0 Loop time of 14.2682 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 = -334.81371059 -334.813714117 -334.813714117 Force two-norm initial, final = 0.0422374 9.09491e-08 Force max component initial, final = 0.0285314 8.8157e-08 Final line search alpha, max atom move = 1 8.8157e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.187 | 13.187 | 13.187 | 0.0 | 92.42 Neigh | 0.0090773 | 0.0090773 | 0.0090773 | 0.0 | 0.06 Comm | 0.39705 | 0.39705 | 0.39705 | 0.0 | 2.78 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.01 Other | | 0.6738 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45660 ave 45660 max 45660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45660 Ave neighs/atom = 393.621 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 : 34109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34109 -334.81726 -334.81726 -4.3174904 26.315924 -17.820304 -21.448091 -334.81726 0 34200 -334.81726 -334.81726 -0.032651535 -0.0085061845 -0.027540602 -0.061907819 -334.81726 0 34300 -334.81726 -334.81726 0.00029457053 0.036804912 0.0077046624 -0.043625862 -334.81726 0 34400 -334.81726 -334.81726 0.00013454262 0.00029729807 0.00041019998 -0.00030387019 -334.81726 0 34500 -334.81726 -334.81726 5.9727436e-06 6.1581244e-06 5.9932963e-06 5.76681e-06 -334.81726 0 34600 -334.81726 -334.81726 -6.2735085e-10 1.8938497e-09 -1.2189792e-08 8.4138895e-09 -334.81726 0 34603 -334.81726 -334.81726 1.1742618e-10 -2.25497e-09 -1.1549878e-09 3.7622363e-09 -334.81726 0 Loop time of 13.7963 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 = -334.817256145 -334.817260365 -334.817260365 Force two-norm initial, final = 0.046443 8.80995e-12 Force max component initial, final = 0.0314132 4.491e-12 Final line search alpha, max atom move = 1 4.491e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.713 | 12.713 | 12.713 | 0.0 | 92.15 Neigh | 0.13022 | 0.13022 | 0.13022 | 0.0 | 0.94 Comm | 0.17192 | 0.17192 | 0.17192 | 0.0 | 1.25 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.01 Other | | 0.7795 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45660 ave 45660 max 45660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45660 Ave neighs/atom = 393.621 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34603 -334.82111 -334.82111 -1.2678967 34.835376 -15.967877 -22.671189 -334.82111 0 34700 -334.82111 -334.82111 0.52531995 0.64092901 0.040011222 0.89501963 -334.82111 0 34800 -334.82111 -334.82111 -0.12308067 -0.12139091 -0.0082160916 -0.23963499 -334.82111 0 34900 -334.82111 -334.82111 0.0028039465 0.0043077472 0.0012390782 0.0028650142 -334.82111 0 34991 -334.82111 -334.82111 5.3332813e-05 6.3365332e-05 6.1748624e-05 3.4884482e-05 -334.82111 0 Loop time of 10.8381 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 = -334.821108152 -334.821113054 -334.821113054 Force two-norm initial, final = 0.0538007 1.41012e-07 Force max component initial, final = 0.0415826 7.56362e-08 Final line search alpha, max atom move = 1 7.56362e-08 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.164 | 10.164 | 10.164 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15433 | 0.15433 | 0.15433 | 0.0 | 1.42 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.01 Other | | 0.5192 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45676 ave 45676 max 45676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45676 Ave neighs/atom = 393.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34991 -334.82526 -334.82526 -1.6440033 31.814108 -21.157262 -15.588856 -334.82526 0 35000 -334.82526 -334.82526 -0.40214367 0.21789449 0.2630856 -1.6874111 -334.82526 0 35100 -334.82526 -334.82526 -0.038193368 -0.47905805 -0.5652475 0.92972545 -334.82526 0 35200 -334.82526 -334.82526 0.11372833 0.37992223 0.2492315 -0.28796874 -334.82526 0 35300 -334.82526 -334.82526 -0.13493261 -0.20466526 -0.079854412 -0.12027815 -334.82526 0 35400 -334.82526 -334.82526 0.0043530115 0.0063876945 0.0015360931 0.005135247 -334.82526 0 35406 -334.82526 -334.82526 0.0095004638 0.0034123862 0.015528822 0.0095601831 -334.82526 0 Loop time of 11.6277 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 = -334.825256737 -334.825261606 -334.825261606 Force two-norm initial, final = 0.050109 2.99794e-05 Force max component initial, final = 0.0379761 1.85369e-05 Final line search alpha, max atom move = 1 1.85369e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.925 | 10.925 | 10.925 | 0.0 | 93.96 Neigh | 0.039679 | 0.039679 | 0.039679 | 0.0 | 0.34 Comm | 0.075673 | 0.075673 | 0.075673 | 0.0 | 0.65 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.021247 | 0.021247 | 0.021247 | 0.0 | 0.18 Other | | 0.5654 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45676 ave 45676 max 45676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45676 Ave neighs/atom = 393.759 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 : 35406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35406 -334.82969 -334.82969 -1.9896503 34.129834 -22.756927 -17.341858 -334.82969 0 35500 -334.82969 -334.82969 0.28560491 0.073058134 0.28090027 0.50285631 -334.82969 0 35600 -334.82969 -334.82969 -0.0034208075 0.0016924053 0.0019611352 -0.013915963 -334.82969 0 35700 -334.82969 -334.82969 -0.0026900464 0.0011417537 -0.0028065579 -0.006405335 -334.82969 0 35800 -334.82969 -334.82969 1.4837716e-05 -0.0036456448 -8.3938177e-05 0.0037740961 -334.82969 0 35900 -334.82969 -334.82969 -2.171319e-06 -2.2063596e-06 -2.4190839e-06 -1.8885136e-06 -334.82969 0 35932 -334.82969 -334.82969 -1.0835442e-09 2.7125894e-09 1.1747097e-09 -7.1379317e-09 -334.82969 0 Loop time of 14.7383 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.829686977 -334.829692578 -334.829692578 Force two-norm initial, final = 0.0539719 1.60448e-11 Force max component initial, final = 0.0407402 8.5205e-12 Final line search alpha, max atom move = 1 8.5205e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.641 | 13.641 | 13.641 | 0.0 | 92.56 Neigh | 0.0030279 | 0.0030279 | 0.0030279 | 0.0 | 0.02 Comm | 0.30438 | 0.30438 | 0.30438 | 0.0 | 2.07 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.01 Other | | 0.7881 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45692 ave 45692 max 45692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45692 Ave neighs/atom = 393.897 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 : 35932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35932 -334.83438 -334.83438 -5.7612318 35.536252 -24.374114 -28.445834 -334.83438 0 36000 -334.83439 -334.83439 -0.38793599 -0.29191284 -0.39127455 -0.48062059 -334.83439 0 36100 -334.83439 -334.83439 -0.25941496 -0.28257782 0.080086207 -0.57575326 -334.83439 0 36200 -334.83439 -334.83439 -0.094485293 -0.13254022 -0.056164376 -0.09475128 -334.83439 0 36300 -334.83439 -334.83439 -0.001945569 -0.022625274 -0.0047371308 0.021525697 -334.83439 0 36400 -334.83439 -334.83439 -4.8952523e-05 -0.00038201612 0.00019552494 3.963361e-05 -334.83439 0 36500 -334.83439 -334.83439 1.2964165e-07 5.2796249e-07 6.556185e-07 -7.9465603e-07 -334.83439 0 36571 -334.83439 -334.83439 -2.2730052e-09 1.1076675e-09 -1.9880067e-09 -5.9386763e-09 -334.83439 0 Loop time of 17.9253 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 = -334.834382358 -334.834389723 -334.834389723 Force two-norm initial, final = 0.0624948 8.24688e-12 Force max component initial, final = 0.0424189 7.08895e-12 Final line search alpha, max atom move = 1 7.08895e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.465 | 16.465 | 16.465 | 0.0 | 91.85 Neigh | 0.086438 | 0.086438 | 0.086438 | 0.0 | 0.48 Comm | 0.35454 | 0.35454 | 0.35454 | 0.0 | 1.98 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.01 Other | | 1.018 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45692 ave 45692 max 45692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45692 Ave neighs/atom = 393.897 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36571 -334.83933 -334.83933 -6.0638146 37.756603 -25.967863 -29.980184 -334.83933 0 36600 -334.83934 -334.83934 -1.0810804 1.97122 -2.1740175 -3.0404438 -334.83934 0 36700 -334.83934 -334.83934 0.06469565 0.14816381 -0.12503744 0.17096058 -334.83934 0 36724 -334.83934 -334.83934 0.0068647597 0.050162024 -0.016795698 -0.012772047 -334.83934 0 Loop time of 4.35933 on 1 procs for 153 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.839330016 -334.839338215 -334.839338215 Force two-norm initial, final = 0.0662655 7.21637e-05 Force max component initial, final = 0.0450689 5.98744e-05 Final line search alpha, max atom move = 1 5.98744e-05 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0844 | 4.0844 | 4.0844 | 0.0 | 93.69 Neigh | 0.0089059 | 0.0089059 | 0.0089059 | 0.0 | 0.20 Comm | 0.074672 | 0.074672 | 0.074672 | 0.0 | 1.71 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.01 Other | | 0.191 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45716 ave 45716 max 45716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45716 Ave neighs/atom = 394.103 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36724 -334.84452 -334.84452 -6.3418163 39.978705 -27.5628 -31.441354 -334.84452 0 36800 -334.84452 -334.84452 0.19918087 1.0101828 0.9481844 -1.3608246 -334.84452 0 36900 -334.84452 -334.84452 0.029368996 0.043283925 0.035089933 0.0097331311 -334.84452 0 36987 -334.84452 -334.84452 -0.00010187011 -2.9705841e-05 -0.00014886455 -0.00012703995 -334.84452 0 Loop time of 7.48427 on 1 procs for 263 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.844515216 -334.844524252 -334.844524252 Force two-norm initial, final = 0.0699875 4.63369e-07 Force max component initial, final = 0.047721 1.77696e-07 Final line search alpha, max atom move = 1 1.77696e-07 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9857 | 6.9857 | 6.9857 | 0.0 | 93.34 Neigh | 0.086517 | 0.086517 | 0.086517 | 0.0 | 1.16 Comm | 0.14507 | 0.14507 | 0.14507 | 0.0 | 1.94 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.01 Other | | 0.2663 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45684 ave 45684 max 45684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45684 Ave neighs/atom = 393.828 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36987 -334.84992 -334.84992 -6.6147834 42.048609 -29.107377 -32.785582 -334.84992 0 37000 -334.84993 -334.84993 9.7037757 3.7002514 9.6428793 15.768196 -334.84993 0 37100 -334.84993 -334.84993 -0.14277081 -0.070149749 0.00036326634 -0.35852596 -334.84993 0 37200 -334.84993 -334.84993 -0.064768575 -0.1932558 -0.023620922 0.022570991 -334.84993 0 37300 -334.84993 -334.84993 -0.0095050195 -0.02468571 0.075818504 -0.079647853 -334.84993 0 37400 -334.84993 -334.84993 -1.8936163e-05 4.1058389e-05 -0.00021339271 0.00011552583 -334.84993 0 37500 -334.84993 -334.84993 -2.7859576e-06 -2.387288e-06 -2.1325034e-06 -3.8380815e-06 -334.84993 0 37578 -334.84993 -334.84993 -6.2933755e-07 -4.6392334e-07 -6.8305705e-07 -7.4103227e-07 -334.84993 0 Loop time of 16.6934 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.849923225 -334.849933097 -334.849933097 Force two-norm initial, final = 0.0734792 1.32678e-09 Force max component initial, final = 0.0501913 8.84543e-10 Final line search alpha, max atom move = 1 8.84543e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.554 | 15.554 | 15.554 | 0.0 | 93.18 Neigh | 0.11259 | 0.11259 | 0.11259 | 0.0 | 0.67 Comm | 0.32752 | 0.32752 | 0.32752 | 0.0 | 1.96 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.042039 | 0.042039 | 0.042039 | 0.0 | 0.25 Other | | 0.6569 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45684 ave 45684 max 45684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45684 Ave neighs/atom = 393.828 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37578 -334.85554 -334.85554 -6.8606747 44.113581 -30.650311 -34.045294 -334.85554 0 37600 -334.85555 -334.85555 0.88822767 5.040682 -2.093225 -0.28277404 -334.85555 0 37700 -334.85555 -334.85555 -0.17381285 0.096735848 -0.88665929 0.26848491 -334.85555 0 37800 -334.85555 -334.85555 0.03485552 0.066684944 -0.07777829 0.1156599 -334.85555 0 37900 -334.85555 -334.85555 0.03922641 0.059456447 0.024603745 0.033619037 -334.85555 0 38000 -334.85555 -334.85555 -0.00039145621 0.00012524858 -0.0010897772 -0.00020983998 -334.85555 0 38100 -334.85555 -334.85555 -0.00011020375 -7.2072489e-05 -0.00013668916 -0.0001218496 -334.85555 0 38185 -334.85555 -334.85555 -2.9538162e-07 -5.6139669e-08 -4.8346817e-07 -3.4653703e-07 -334.85555 0 Loop time of 17.0398 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 = -334.855538389 -334.855549078 -334.855549078 Force two-norm initial, final = 0.0769085 7.66991e-10 Force max component initial, final = 0.0526557 5.77096e-10 Final line search alpha, max atom move = 1 5.77096e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.888 | 15.888 | 15.888 | 0.0 | 93.24 Neigh | 0.049812 | 0.049812 | 0.049812 | 0.0 | 0.29 Comm | 0.20926 | 0.20926 | 0.20926 | 0.0 | 1.23 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.01 Other | | 0.8917 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45684 ave 45684 max 45684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45684 Ave neighs/atom = 393.828 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38185 -334.86137 -334.86137 3.1473903 58.357664 -29.551812 -19.363681 -334.86137 0 38200 -334.86138 -334.86138 0.13066783 0.30179308 0.64769121 -0.55748082 -334.86138 0 38300 -334.86138 -334.86138 -0.13942552 -0.46091232 -0.29064678 0.33328253 -334.86138 0 38400 -334.86138 -334.86138 -0.12467011 -0.14463502 -0.19080531 -0.038570002 -334.86138 0 38500 -334.86138 -334.86138 -0.0050623897 -0.017573037 -0.0016309832 0.0040168505 -334.86138 0 38587 -334.86138 -334.86138 -0.022593502 -0.025549907 -0.02486131 -0.017369289 -334.86138 0 Loop time of 11.375 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.861371969 -334.861381593 -334.861381593 Force two-norm initial, final = 0.0823343 4.80933e-05 Force max component initial, final = 0.0696573 3.04957e-05 Final line search alpha, max atom move = 1 3.04957e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.565 | 10.565 | 10.565 | 0.0 | 92.88 Neigh | 0.0031271 | 0.0031271 | 0.0031271 | 0.0 | 0.03 Comm | 0.20904 | 0.20904 | 0.20904 | 0.0 | 1.84 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.01 Other | | 0.5969 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45708 ave 45708 max 45708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45708 Ave neighs/atom = 394.034 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 : 38587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38587 -334.86738 -334.86738 -7.4201922 47.91517 -33.714817 -36.46093 -334.86738 0 38600 -334.86739 -334.86739 -0.077485953 2.2843637 3.3568202 -5.8736418 -334.86739 0 38700 -334.8674 -334.8674 -0.65033932 -0.46479317 -0.89058996 -0.59563484 -334.8674 0 38800 -334.8674 -334.8674 -0.036888346 -0.069526091 -0.070113415 0.028974469 -334.8674 0 38900 -334.8674 -334.8674 -0.027325227 -0.047159289 -0.031756807 -0.0030595846 -334.8674 0 39000 -334.8674 -334.8674 -0.0011196168 -0.0015473968 -0.00072695019 -0.0010845035 -334.8674 0 39100 -334.8674 -334.8674 1.7208616e-07 2.2745475e-07 7.5315859e-08 2.1348787e-07 -334.8674 0 39200 -334.8674 -334.8674 -2.505593e-08 -4.4514348e-08 -7.9517556e-09 -2.2701688e-08 -334.8674 0 39256 -334.8674 -334.8674 -2.3716445e-09 -1.9413529e-09 -2.6656336e-09 -2.5079471e-09 -334.8674 0 Loop time of 18.9757 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 = -334.867384459 -334.867396755 -334.867396755 Force two-norm initial, final = 0.0834113 6.47593e-12 Force max component initial, final = 0.0571931 3.18185e-12 Final line search alpha, max atom move = 1 3.18185e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.93 | 17.93 | 17.93 | 0.0 | 94.49 Neigh | 0.050063 | 0.050063 | 0.050063 | 0.0 | 0.26 Comm | 0.20741 | 0.20741 | 0.20741 | 0.0 | 1.09 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.01 Other | | 0.7868 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45716 ave 45716 max 45716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45716 Ave neighs/atom = 394.103 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39256 -334.87357 -334.87357 -17.936475 45.446859 -45.812723 -53.443561 -334.87357 0 39300 -334.87359 -334.87359 0.26153707 0.72870419 0.56994882 -0.51404179 -334.87359 0 39400 -334.87359 -334.87359 0.0055178449 0.033111488 -0.16649437 0.14993641 -334.87359 0 39500 -334.87359 -334.87359 -0.16118396 -0.20857392 -0.15888389 -0.11609408 -334.87359 0 39600 -334.87359 -334.87359 -0.18303073 -0.096920525 -0.25985495 -0.19231671 -334.87359 0 39700 -334.87359 -334.87359 -0.00049041486 -0.00038432666 -0.00030083187 -0.00078608605 -334.87359 0 39800 -334.87359 -334.87359 -7.4703016e-05 -8.4729835e-05 -6.3969696e-05 -7.5409516e-05 -334.87359 0 39900 -334.87359 -334.87359 -4.1681409e-08 -5.4381059e-07 2.3742636e-07 1.8134001e-07 -334.87359 0 39934 -334.87359 -334.87359 -1.5291318e-08 -1.1716794e-07 2.1575882e-08 4.9718104e-08 -334.87359 0 Loop time of 19.0658 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 = -334.873569202 -334.873587382 -334.873587382 Force two-norm initial, final = 0.101018 2.31183e-10 Force max component initial, final = 0.0637913 1.39844e-10 Final line search alpha, max atom move = 1 1.39844e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.866 | 17.866 | 17.866 | 0.0 | 93.71 Neigh | 0.13765 | 0.13765 | 0.13765 | 0.0 | 0.72 Comm | 0.2319 | 0.2319 | 0.2319 | 0.0 | 1.22 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.00142 | 0.00142 | 0.00142 | 0.0 | 0.01 Other | | 0.8286 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45716 ave 45716 max 45716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45716 Ave neighs/atom = 394.103 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39934 -334.87991 -334.87991 -7.8022015 51.663519 -36.731455 -38.338668 -334.87991 0 40000 -334.87992 -334.87992 0.91215186 2.6147208 0.26738941 -0.1456546 -334.87992 0 40100 -334.87992 -334.87992 0.22142783 0.44009094 0.22323167 0.00096086058 -334.87992 0 40200 -334.87992 -334.87992 0.14766575 0.21541121 0.25027949 -0.022693453 -334.87992 0 40300 -334.87992 -334.87992 0.0055563818 0.0048607883 -6.9095428e-05 0.011877452 -334.87992 0 40367 -334.87992 -334.87992 -6.3283168e-05 -0.0012756082 0.0009263333 0.00015942537 -334.87992 0 Loop time of 12.2583 on 1 procs for 433 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.87990534 -334.879919059 -334.879919059 Force two-norm initial, final = 0.0894944 3.55493e-06 Force max component initial, final = 0.0616651 1.52247e-06 Final line search alpha, max atom move = 1 1.52247e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.483 | 11.483 | 11.483 | 0.0 | 93.68 Neigh | 0.05281 | 0.05281 | 0.05281 | 0.0 | 0.43 Comm | 0.22375 | 0.22375 | 0.22375 | 0.0 | 1.83 Output | 0.016497 | 0.016497 | 0.016497 | 0.0 | 0.13 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.01 Other | | 0.4813 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45746 ave 45746 max 45746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45746 Ave neighs/atom = 394.362 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 : 40367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40367 -334.88635 -334.88635 -7.9307365 53.400174 -38.162275 -39.030109 -334.88635 0 40400 -334.88636 -334.88636 1.2496556 -1.3707517 8.0517221 -2.9320037 -334.88636 0 40500 -334.88637 -334.88637 -0.029784845 -0.027221403 -0.023955094 -0.038178038 -334.88637 0 40600 -334.88637 -334.88637 -0.00093452751 0.0010789981 -0.0040524803 0.0001698997 -334.88637 0 40700 -334.88637 -334.88637 8.7421245e-06 -1.4090261e-05 1.0487443e-05 2.9829192e-05 -334.88637 0 40784 -334.88637 -334.88637 -3.5972073e-08 9.0900559e-07 -6.1226188e-07 -4.0465993e-07 -334.88637 0 Loop time of 11.7894 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.886351017 -334.886365347 -334.886365347 Force two-norm initial, final = 0.0922228 1.40063e-09 Force max component initial, final = 0.0637373 1.0849e-09 Final line search alpha, max atom move = 1 1.0849e-09 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.085 | 11.085 | 11.085 | 0.0 | 94.02 Neigh | 0.093607 | 0.093607 | 0.093607 | 0.0 | 0.79 Comm | 0.092445 | 0.092445 | 0.092445 | 0.0 | 0.78 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.01 Other | | 0.5178 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45746 ave 45746 max 45746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45746 Ave neighs/atom = 394.362 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 : 40784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40784 -334.89289 -334.89289 -8.0324433 55.063091 -39.568027 -39.592394 -334.89289 0 40800 -334.8929 -334.8929 -5.5040439 -15.382393 2.0145461 -3.1442842 -334.8929 0 40900 -334.8929 -334.8929 -0.27475607 -0.64462737 -0.075198895 -0.10444194 -334.8929 0 41000 -334.8929 -334.8929 0.043603712 0.028624137 0.037039167 0.065147833 -334.8929 0 41046 -334.8929 -334.8929 -0.0079040039 -0.021032775 -0.00084299517 -0.0018362418 -334.8929 0 Loop time of 7.37457 on 1 procs for 262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.892890115 -334.892904986 -334.892904986 Force two-norm initial, final = 0.0947967 4.22757e-05 Force max component initial, final = 0.0657214 2.51025e-05 Final line search alpha, max atom move = 1 2.51025e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8596 | 6.8596 | 6.8596 | 0.0 | 93.02 Neigh | 0.032111 | 0.032111 | 0.032111 | 0.0 | 0.44 Comm | 0.19337 | 0.19337 | 0.19337 | 0.0 | 2.62 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.01 Other | | 0.2888 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45746 ave 45746 max 45746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45746 Ave neighs/atom = 394.362 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 : 41046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41046 -334.8995 -334.8995 -8.1143954 56.624101 -40.945374 -40.021913 -334.8995 0 41100 -334.89951 -334.89951 -1.6763178 -2.378281 -0.0060375191 -2.6446349 -334.89951 0 41200 -334.89952 -334.89952 0.064512313 -0.51377786 0.28254897 0.42476583 -334.89952 0 41300 -334.89952 -334.89952 -0.015084646 0.12844259 -0.086057385 -0.08763914 -334.89952 0 41400 -334.89952 -334.89952 0.00026285873 0.0012096637 -0.00091635551 0.00049526805 -334.89952 0 41500 -334.89952 -334.89952 0.00014555775 0.00010512392 4.9989486e-05 0.00028155984 -334.89952 0 41600 -334.89952 -334.89952 -2.6058466e-10 -1.034781e-06 1.7524874e-06 -7.1848815e-07 -334.89952 0 41639 -334.89952 -334.89952 -5.8727511e-09 4.541046e-08 -1.0423594e-07 4.1207232e-08 -334.89952 0 Loop time of 16.6984 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 = -334.899500516 -334.899515811 -334.899515811 Force two-norm initial, final = 0.09719 3.28628e-10 Force max component initial, final = 0.0675838 1.24414e-10 Final line search alpha, max atom move = 1 1.24414e-10 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.619 | 15.619 | 15.619 | 0.0 | 93.53 Neigh | 0.045586 | 0.045586 | 0.045586 | 0.0 | 0.27 Comm | 0.39601 | 0.39601 | 0.39601 | 0.0 | 2.37 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.037818 | 0.037818 | 0.037818 | 0.0 | 0.23 Other | | 0.6 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7480 ave 7480 max 7480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45746 ave 45746 max 45746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45746 Ave neighs/atom = 394.362 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41639 -334.90616 -334.90616 -8.1516495 58.142993 -42.290291 -40.307651 -334.90616 0 41700 -334.90617 -334.90617 0.72932629 0.63307699 1.1991476 0.35575431 -334.90617 0 41800 -334.90617 -334.90617 0.12275483 0.24449929 0.25766044 -0.13389523 -334.90617 0 41900 -334.90617 -334.90617 0.0044284484 0.075038424 -0.071320502 0.0095674228 -334.90617 0 42000 -334.90617 -334.90617 -0.010671285 0.031279669 0.018955568 -0.082249093 -334.90617 0 42100 -334.90617 -334.90617 0.0026242714 0.0087080056 -0.0090314449 0.0081962537 -334.90617 0 42196 -334.90617 -334.90617 0.00013738683 0.00010012545 8.858013e-05 0.0002234549 -334.90617 0 Loop time of 15.7325 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 = -334.906159042 -334.906174759 -334.906174759 Force two-norm initial, final = 0.0994462 9.10209e-07 Force max component initial, final = 0.0693959 2.66706e-07 Final line search alpha, max atom move = 1 2.66706e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.73 | 14.73 | 14.73 | 0.0 | 93.63 Neigh | 0.086487 | 0.086487 | 0.086487 | 0.0 | 0.55 Comm | 0.32768 | 0.32768 | 0.32768 | 0.0 | 2.08 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.01 Other | | 0.5873 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7480 ave 7480 max 7480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45762 ave 45762 max 45762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45762 Ave neighs/atom = 394.5 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 : 42196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42196 -334.91284 -334.91284 -15.046372 59.534278 -59.485952 -45.187442 -334.91284 0 42200 -334.91285 -334.91285 16.10858 5.7935715 -9.3216138 51.853782 -334.91285 0 42300 -334.91286 -334.91286 -0.0028399367 0.18788158 -0.1124932 -0.083908195 -334.91286 0 42400 -334.91286 -334.91286 -0.12405239 -0.4704139 0.32533013 -0.22707341 -334.91286 0 42500 -334.91286 -334.91286 -0.2179576 -0.32063491 -0.17804078 -0.15519711 -334.91286 0 42600 -334.91286 -334.91286 0.0042154251 0.012067905 -0.003596539 0.0041749094 -334.91286 0 42700 -334.91286 -334.91286 0.017694015 -0.001580385 0.03960927 0.015053159 -334.91286 0 42800 -334.91286 -334.91286 1.3041196e-05 2.5651647e-05 2.1944401e-05 -8.47246e-06 -334.91286 0 42900 -334.91286 -334.91286 2.4197149e-06 1.6814856e-05 -7.1797851e-06 -2.3759259e-06 -334.91286 0 43000 -334.91286 -334.91286 -9.441118e-08 -8.0712795e-08 -1.4190975e-07 -6.0610992e-08 -334.91286 0 43100 -334.91286 -334.91286 7.3945607e-09 -2.4577834e-10 1.6715389e-08 5.7140718e-09 -334.91286 0 43130 -334.91286 -334.91286 -1.1476388e-09 -2.7811809e-09 -2.6762181e-09 2.0144828e-09 -334.91286 0 Loop time of 26.2999 on 1 procs for 934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.912842945 -334.912861673 -334.912861673 Force two-norm initial, final = 0.115 7.24763e-12 Force max component initial, final = 0.0710557 3.31915e-12 Final line search alpha, max atom move = 1 3.31915e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.521 | 24.521 | 24.521 | 0.0 | 93.24 Neigh | 0.015286 | 0.015286 | 0.015286 | 0.0 | 0.06 Comm | 0.53857 | 0.53857 | 0.53857 | 0.0 | 2.05 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.00 Modify | 0.018298 | 0.018298 | 0.018298 | 0.0 | 0.07 Other | | 1.206 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7480 ave 7480 max 7480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45778 ave 45778 max 45778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45778 Ave neighs/atom = 394.638 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 : 43130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43130 -334.91954 -334.91954 -11.634068 51.290402 -45.129071 -41.063536 -334.91954 0 43200 -334.91956 -334.91956 -0.58849909 -0.98059368 -0.12591118 -0.65899241 -334.91956 0 43300 -334.91956 -334.91956 -0.22757958 -0.31296317 0.062607106 -0.43238266 -334.91956 0 43400 -334.91956 -334.91956 0.020944861 -0.19287038 -0.3340372 0.58974216 -334.91956 0 43500 -334.91956 -334.91956 0.81158155 1.2227756 0.61335759 0.59861152 -334.91956 0 43600 -334.91956 -334.91956 0.012897374 0.026006749 -0.021705373 0.034390746 -334.91956 0 43700 -334.91956 -334.91956 -0.004409892 0.010489319 -0.010012217 -0.013706779 -334.91956 0 43800 -334.91956 -334.91956 9.9848594e-05 9.9538503e-05 -7.7492609e-05 0.00027749989 -334.91956 0 43900 -334.91956 -334.91956 1.7142695e-06 9.6907338e-07 -1.4383738e-06 5.6121089e-06 -334.91956 0 43947 -334.91956 -334.91956 8.5822012e-09 9.8005554e-09 4.2460881e-09 1.169996e-08 -334.91956 0 Loop time of 23.1488 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 = -334.919544663 -334.919560675 -334.919560675 Force two-norm initial, final = 0.0962837 2.15284e-11 Force max component initial, final = 0.0612152 1.39641e-11 Final line search alpha, max atom move = 1 1.39641e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.693 | 21.693 | 21.693 | 0.0 | 93.71 Neigh | 0.049756 | 0.049756 | 0.049756 | 0.0 | 0.21 Comm | 0.53784 | 0.53784 | 0.53784 | 0.0 | 2.32 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.0019817 | 0.0019817 | 0.0019817 | 0.0 | 0.01 Other | | 0.8658 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7480 ave 7480 max 7480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45802 ave 45802 max 45802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45802 Ave neighs/atom = 394.845 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 : 43947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43947 -334.92623 -334.92623 -4.7333451 62.838995 -46.157387 -30.881643 -334.92623 0 44000 -334.92624 -334.92624 -1.4877249 -0.93288867 -1.5499922 -1.9802939 -334.92624 0 44100 -334.92624 -334.92624 0.16600575 0.80464145 -0.59672379 0.29009959 -334.92624 0 44200 -334.92624 -334.92624 0.1275429 0.51152691 0.18329402 -0.31219222 -334.92624 0 44300 -334.92624 -334.92624 0.013255774 0.012996401 0.0041367595 0.022634162 -334.92624 0 44400 -334.92624 -334.92624 0.0016669947 -0.0052564354 -0.00099047266 0.011247892 -334.92624 0 44484 -334.92624 -334.92624 0.0018527732 0.00088225611 0.00090083392 0.0037752295 -334.92624 0 Loop time of 15.0695 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.926225287 -334.926240802 -334.926240802 Force two-norm initial, final = 0.101149 5.90382e-06 Force max component initial, final = 0.0749973 4.50574e-06 Final line search alpha, max atom move = 1 4.50574e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.938 | 13.938 | 13.938 | 0.0 | 92.49 Neigh | 0.095486 | 0.095486 | 0.095486 | 0.0 | 0.63 Comm | 0.29794 | 0.29794 | 0.29794 | 0.0 | 1.98 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.01 Other | | 0.7372 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45802 ave 45802 max 45802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45802 Ave neighs/atom = 394.845 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 : 44484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44484 -334.93291 -334.93291 -1.3654866 72.717534 -55.373194 -21.4408 -334.93291 0 44500 -334.93292 -334.93292 0.18017947 -1.0436241 3.6963552 -2.1121927 -334.93292 0 44600 -334.93292 -334.93292 -0.31380058 -0.25859322 -0.0880688 -0.59473972 -334.93292 0 44700 -334.93292 -334.93292 0.050309962 0.081280595 0.064702026 0.004947264 -334.93292 0 44800 -334.93292 -334.93292 0.0088868802 0.040965434 0.031769849 -0.046074643 -334.93292 0 44846 -334.93292 -334.93292 0.012889486 0.015609244 -0.0088119488 0.031871161 -334.93292 0 Loop time of 10.1838 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 = -334.932905303 -334.932920433 -334.932920433 Force two-norm initial, final = 0.112929 4.72846e-05 Force max component initial, final = 0.0867862 3.80377e-05 Final line search alpha, max atom move = 1 3.80377e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4334 | 9.4334 | 9.4334 | 0.0 | 92.63 Neigh | 0.083615 | 0.083615 | 0.083615 | 0.0 | 0.82 Comm | 0.14493 | 0.14493 | 0.14493 | 0.0 | 1.42 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.01 Other | | 0.5209 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45802 ave 45802 max 45802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45802 Ave neighs/atom = 394.845 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 : 44846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44846 -334.93953 -334.93953 -18.504436 54.471807 -64.734725 -45.250389 -334.93953 0 44900 -334.93955 -334.93955 -1.3010852 -1.5325073 -1.5874174 -0.783331 -334.93955 0 45000 -334.93955 -334.93955 0.0026459095 0.026804688 0.068788199 -0.087655158 -334.93955 0 45100 -334.93955 -334.93955 -0.047605186 -0.11132552 -0.050397959 0.018907925 -334.93955 0 45200 -334.93955 -334.93955 0.00013865466 -0.0023435345 0.0034389201 -0.00067942166 -334.93955 0 45251 -334.93955 -334.93955 0.0035866895 0.0042944727 0.0031644816 0.0033011143 -334.93955 0 Loop time of 11.5317 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.939528151 -334.939547029 -334.939547029 Force two-norm initial, final = 0.115487 8.21646e-06 Force max component initial, final = 0.0772588 5.12489e-06 Final line search alpha, max atom move = 1 5.12489e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.591 | 10.591 | 10.591 | 0.0 | 91.84 Neigh | 0.042958 | 0.042958 | 0.042958 | 0.0 | 0.37 Comm | 0.25434 | 0.25434 | 0.25434 | 0.0 | 2.21 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.00 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.01 Other | | 0.6428 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7472 ave 7472 max 7472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45802 ave 45802 max 45802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45802 Ave neighs/atom = 394.845 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 : 45251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45251 -334.94607 -334.94607 -8.1070839 64.784047 -49.780235 -39.325064 -334.94607 0 45300 -334.94608 -334.94608 0.06748018 0.89513352 -1.8826901 1.1899971 -334.94608 0 45400 -334.94608 -334.94608 0.2738889 -0.43128085 0.65111193 0.60183562 -334.94608 0 45500 -334.94608 -334.94608 -0.099101327 -0.052076562 0.027884571 -0.27311199 -334.94608 0 45600 -334.94608 -334.94608 -0.077836182 -0.041858996 -0.099468076 -0.092181475 -334.94608 0 45700 -334.94608 -334.94608 -0.0011880393 0.00023677341 -0.0032133806 -0.00058751078 -334.94608 0 45800 -334.94608 -334.94608 5.4879799e-06 9.3556561e-06 3.5137343e-06 3.5945491e-06 -334.94608 0 45900 -334.94608 -334.94608 6.8563013e-09 3.0070679e-09 1.6149351e-08 1.4124852e-09 -334.94608 0 46000 -334.94608 -334.94608 1.749887e-09 3.1729183e-10 2.4552884e-09 2.4770807e-09 -334.94608 0 46057 -334.94608 -334.94608 2.726912e-09 3.1647568e-09 4.6746257e-09 3.4135338e-10 -334.94608 0 Loop time of 22.783 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.946068167 -334.946084235 -334.946084235 Force two-norm initial, final = 0.10913 7.33662e-12 Force max component initial, final = 0.0773158 5.57908e-12 Final line search alpha, max atom move = 1 5.57908e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.259 | 21.259 | 21.259 | 0.0 | 93.31 Neigh | 0.042835 | 0.042835 | 0.042835 | 0.0 | 0.19 Comm | 0.31179 | 0.31179 | 0.31179 | 0.0 | 1.37 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0017397 | 0.0017397 | 0.0017397 | 0.0 | 0.01 Other | | 1.167 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7472 ave 7472 max 7472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45802 ave 45802 max 45802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45802 Ave neighs/atom = 394.845 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 : 46057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46057 -334.95247 -334.95247 -7.9294514 65.589089 -50.867294 -38.510149 -334.95247 0 46100 -334.95249 -334.95249 -0.13211374 2.3753922 -1.1915186 -1.5802149 -334.95249 0 46200 -334.95249 -334.95249 -0.13139398 0.46183245 -0.54630453 -0.30970987 -334.95249 0 46300 -334.95249 -334.95249 -0.34360965 -0.11850394 -0.37970436 -0.53262066 -334.95249 0 46400 -334.95249 -334.95249 -0.016439465 -0.010976679 -0.054236676 0.01589496 -334.95249 0 46424 -334.95249 -334.95249 -0.00041493716 -0.0075597932 0.0059185936 0.00039638806 -334.95249 0 Loop time of 10.3462 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.952470148 -334.952485888 -334.952485888 Force two-norm initial, final = 0.110074 1.35581e-05 Force max component initial, final = 0.0782757 9.02138e-06 Final line search alpha, max atom move = 1 9.02138e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5149 | 9.5149 | 9.5149 | 0.0 | 91.97 Neigh | 0.012232 | 0.012232 | 0.012232 | 0.0 | 0.12 Comm | 0.18997 | 0.18997 | 0.18997 | 0.0 | 1.84 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.01 Other | | 0.6282 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7472 ave 7472 max 7472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45802 ave 45802 max 45802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45802 Ave neighs/atom = 394.845 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 : 46424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46424 -334.95871 -334.95871 -7.7130885 66.279323 -51.900324 -37.518264 -334.95871 0 46500 -334.95872 -334.95872 0.89534977 1.359356 -1.0627048 2.3893981 -334.95872 0 46600 -334.95872 -334.95872 -0.0034730622 -0.011038327 -0.012437624 0.013056765 -334.95872 0 46700 -334.95872 -334.95872 0.0068862908 0.010582509 0.015258637 -0.0051822734 -334.95872 0 46800 -334.95872 -334.95872 8.9129141e-06 5.9405322e-06 1.6128392e-05 4.6698177e-06 -334.95872 0 46900 -334.95872 -334.95872 3.2210771e-08 5.3698274e-08 7.4666976e-08 -3.1732938e-08 -334.95872 0 46933 -334.95872 -334.95872 1.2113995e-10 -1.0032946e-08 4.2047812e-09 6.1915841e-09 -334.95872 0 Loop time of 14.2189 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 = -334.958707604 -334.958722908 -334.958722908 Force two-norm initial, final = 0.110816 1.50673e-11 Force max component initial, final = 0.0790986 1.19726e-11 Final line search alpha, max atom move = 1 1.19726e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.124 | 13.124 | 13.124 | 0.0 | 92.30 Neigh | 0.029509 | 0.029509 | 0.029509 | 0.0 | 0.21 Comm | 0.29948 | 0.29948 | 0.29948 | 0.0 | 2.11 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.01 Other | | 0.7646 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45802 ave 45802 max 45802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45802 Ave neighs/atom = 394.845 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 : 46933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46933 -334.96475 -334.96475 -7.4597552 66.869843 -52.898206 -36.350903 -334.96475 0 47000 -334.96477 -334.96477 0.76097201 1.5753742 2.9590878 -2.2515459 -334.96477 0 47100 -334.96477 -334.96477 0.19447527 0.3814991 0.021769679 0.18015704 -334.96477 0 47200 -334.96477 -334.96477 0.0044882183 0.02995482 -0.013391884 -0.0030982818 -334.96477 0 47300 -334.96477 -334.96477 0.023505471 0.024073296 0.020884976 0.02555814 -334.96477 0 47400 -334.96477 -334.96477 -3.2611283e-06 1.7676455e-05 1.7427768e-05 -4.4887608e-05 -334.96477 0 47412 -334.96477 -334.96477 1.331271e-07 -1.2775602e-06 -1.3324853e-07 1.81019e-06 -334.96477 0 Loop time of 13.4637 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 = -334.96475091 -334.964765694 -334.964765694 Force two-norm initial, final = 0.111388 1.0264e-08 Force max component initial, final = 0.0798025 2.16031e-09 Final line search alpha, max atom move = 1 2.16031e-09 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.511 | 12.511 | 12.511 | 0.0 | 92.92 Neigh | 0.086683 | 0.086683 | 0.086683 | 0.0 | 0.64 Comm | 0.27208 | 0.27208 | 0.27208 | 0.0 | 2.02 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.01 Other | | 0.5931 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45802 ave 45802 max 45802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45802 Ave neighs/atom = 394.845 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 : 47412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47412 -334.97057 -334.97057 -7.1702381 67.335148 -53.841421 -35.004441 -334.97057 0 47500 -334.97058 -334.97058 -0.04760856 -0.068544873 0.0046478347 -0.078928641 -334.97058 0 47600 -334.97058 -334.97058 -0.0088356407 -0.0054804098 -0.027312963 0.0062864503 -334.97058 0 47700 -334.97058 -334.97058 -0.0032131386 0.005656981 -0.011134653 -0.0041617438 -334.97058 0 47800 -334.97058 -334.97058 -8.8518339e-05 -8.3637997e-05 -0.00010838061 -7.3536407e-05 -334.97058 0 47900 -334.97058 -334.97058 1.1941762e-09 1.1609487e-08 -4.6353206e-08 3.8326248e-08 -334.97058 0 48000 -334.97058 -334.97058 -2.0406799e-08 -2.2093567e-08 -1.9252486e-08 -1.9874343e-08 -334.97058 0 48100 -334.97058 -334.97058 -1.6031572e-08 -2.2883921e-08 -2.4824119e-09 -2.2728384e-08 -334.97058 0 48107 -334.97058 -334.97058 1.363836e-08 8.6447736e-09 1.8450982e-08 1.3819325e-08 -334.97058 0 Loop time of 19.667 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 = -334.970570018 -334.970584186 -334.970584186 Force two-norm initial, final = 0.111761 3.43465e-11 Force max component initial, final = 0.080357 2.20201e-11 Final line search alpha, max atom move = 1 2.20201e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.287 | 18.287 | 18.287 | 0.0 | 92.98 Neigh | 0.0059962 | 0.0059962 | 0.0059962 | 0.0 | 0.03 Comm | 0.31107 | 0.31107 | 0.31107 | 0.0 | 1.58 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.001482 | 0.001482 | 0.001482 | 0.0 | 0.01 Other | | 1.061 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45802 ave 45802 max 45802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45802 Ave neighs/atom = 394.845 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 : 48107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48107 -334.97613 -334.97613 -6.8437326 67.679915 -54.733957 -33.477156 -334.97613 0 48200 -334.97615 -334.97615 -0.15163352 -0.34930213 -0.040742528 -0.064855909 -334.97615 0 48300 -334.97615 -334.97615 -0.059581283 -0.078213495 -0.14781459 0.047284235 -334.97615 0 48400 -334.97615 -334.97615 -0.0044573122 0.070813012 -0.043726025 -0.040458923 -334.97615 0 48500 -334.97615 -334.97615 -0.00051731177 -0.00050605154 -0.00053247663 -0.00051340715 -334.97615 0 48502 -334.97615 -334.97615 3.2158672e-06 -0.0022458335 0.00059717483 0.0016583063 -334.97615 0 Loop time of 11.2299 on 1 procs for 395 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.976134482 -334.976147952 -334.976147952 Force two-norm initial, final = 0.111949 3.45427e-06 Force max component initial, final = 0.0807677 2.67992e-06 Final line search alpha, max atom move = 1 2.67992e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.122 | 10.122 | 10.122 | 0.0 | 90.14 Neigh | 0.049765 | 0.049765 | 0.049765 | 0.0 | 0.44 Comm | 0.34341 | 0.34341 | 0.34341 | 0.0 | 3.06 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.01 Other | | 0.7133 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46042 ave 46042 max 46042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46042 Ave neighs/atom = 396.914 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 : 48502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48502 -334.98141 -334.98141 -6.4799543 67.899254 -55.573361 -31.765756 -334.98141 0 48600 -334.98143 -334.98143 -0.28070433 -1.2727466 0.025580539 0.40505308 -334.98143 0 48700 -334.98143 -334.98143 0.062276268 0.067568266 -0.22446777 0.34372831 -334.98143 0 48800 -334.98143 -334.98143 0.15321882 0.12436576 0.27926348 0.056027211 -334.98143 0 48900 -334.98143 -334.98143 -0.0045126973 -0.039747866 -0.02677196 0.052981734 -334.98143 0 49000 -334.98143 -334.98143 0.00017793331 -0.0003441233 -3.2559778e-05 0.00091048302 -334.98143 0 49100 -334.98143 -334.98143 8.5698683e-07 2.5746059e-06 1.5891792e-07 -1.6256331e-07 -334.98143 0 49123 -334.98143 -334.98143 -1.6853919e-06 -1.2017391e-06 -1.745775e-06 -2.1086615e-06 -334.98143 0 Loop time of 17.5338 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 = -334.981413572 -334.981426273 -334.981426273 Force two-norm initial, final = 0.111953 3.61078e-09 Force max component initial, final = 0.0810287 2.51644e-09 Final line search alpha, max atom move = 1 2.51644e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.295 | 16.295 | 16.295 | 0.0 | 92.94 Neigh | 0.049823 | 0.049823 | 0.049823 | 0.0 | 0.28 Comm | 0.33667 | 0.33667 | 0.33667 | 0.0 | 1.92 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.001339 | 0.001339 | 0.001339 | 0.0 | 0.01 Other | | 0.8505 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46042 ave 46042 max 46042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46042 Ave neighs/atom = 396.914 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 : 49123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49123 -334.98638 -334.98638 -6.0787439 67.997492 -56.35963 -29.874094 -334.98638 0 49200 -334.98639 -334.98639 -0.27367537 -0.21121634 -0.40800009 -0.20180967 -334.98639 0 49300 -334.98639 -334.98639 -0.019979686 -0.033996072 -0.022120792 -0.0038221951 -334.98639 0 49400 -334.98639 -334.98639 -0.011638457 -0.0063626091 -0.00058701844 -0.027965744 -334.98639 0 49500 -334.98639 -334.98639 -1.7246264e-07 1.2432267e-05 -1.2043799e-05 -9.0585641e-07 -334.98639 0 49600 -334.98639 -334.98639 1.1390759e-09 -4.6814664e-08 -8.5277036e-10 5.1084662e-08 -334.98639 0 49700 -334.98639 -334.98639 -6.9858143e-09 1.0799639e-08 -2.2931369e-08 -8.8257124e-09 -334.98639 0 49800 -334.98639 -334.98639 -8.5375217e-09 -6.9679965e-09 -7.2360171e-09 -1.1408552e-08 -334.98639 0 49859 -334.98639 -334.98639 -1.0388711e-09 9.7137491e-11 -1.451222e-09 -1.7625288e-09 -334.98639 0 Loop time of 20.5242 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 = -334.986376365 -334.986388241 -334.986388241 Force two-norm initial, final = 0.111789 2.96798e-12 Force max component initial, final = 0.0811452 2.10335e-12 Final line search alpha, max atom move = 1 2.10335e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.183 | 19.183 | 19.183 | 0.0 | 93.47 Neigh | 0.0088825 | 0.0088825 | 0.0088825 | 0.0 | 0.04 Comm | 0.37893 | 0.37893 | 0.37893 | 0.0 | 1.85 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 0.01 Other | | 0.9515 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46042 ave 46042 max 46042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46042 Ave neighs/atom = 396.914 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 : 49859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49859 -334.99099 -334.99099 -5.6400339 67.965711 -57.089211 -27.796602 -334.99099 0 49900 -334.991 -334.991 -1.1621846 -2.3306623 0.15106453 -1.306956 -334.991 0 50000 -334.991 -334.991 0.06797945 0.059791695 0.067423795 0.07672286 -334.991 0 50100 -334.991 -334.991 0.012872704 -0.00095291354 0.005518089 0.034052938 -334.991 0 50182 -334.991 -334.991 0.0017052762 0.0017817742 -0.0005399187 0.003873973 -334.991 0 Loop time of 9.1852 on 1 procs for 323 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.990991848 -334.991002857 -334.991002857 Force two-norm initial, final = 0.111457 5.91955e-06 Force max component initial, final = 0.0811066 4.62304e-06 Final line search alpha, max atom move = 1 4.62304e-06 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5324 | 8.5324 | 8.5324 | 0.0 | 92.89 Neigh | 0.0060508 | 0.0060508 | 0.0060508 | 0.0 | 0.07 Comm | 0.14542 | 0.14542 | 0.14542 | 0.0 | 1.58 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.01 Other | | 0.5005 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46042 ave 46042 max 46042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46042 Ave neighs/atom = 396.914 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 : 50182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50182 -334.99523 -334.99523 -5.1621993 67.80603 -57.761574 -25.531055 -334.99523 0 50200 -334.99524 -334.99524 0.44559529 0.46252943 -0.56144042 1.4356969 -334.99524 0 50300 -334.99524 -334.99524 0.093806785 -0.073397919 -0.56375944 0.91857771 -334.99524 0 50400 -334.99524 -334.99524 -0.010271118 -0.11519207 -0.09920045 0.18357917 -334.99524 0 50500 -334.99524 -334.99524 0.065380182 0.011872479 0.063594805 0.12067326 -334.99524 0 50592 -334.99524 -334.99524 0.0002615165 0.0046012668 0.0096295609 -0.013446278 -334.99524 0 Loop time of 11.4727 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.995229027 -334.995239145 -334.995239145 Force two-norm initial, final = 0.110969 2.1164e-05 Force max component initial, final = 0.0809155 1.60461e-05 Final line search alpha, max atom move = 1 1.60461e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.663 | 10.663 | 10.663 | 0.0 | 92.95 Neigh | 0.046984 | 0.046984 | 0.046984 | 0.0 | 0.41 Comm | 0.193 | 0.193 | 0.193 | 0.0 | 1.68 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.01 Other | | 0.5682 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46042 ave 46042 max 46042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46042 Ave neighs/atom = 396.914 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 : 50592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50592 -334.99906 -334.99906 -4.6503019 67.516094 -58.363868 -23.103131 -334.99906 0 50600 -334.99906 -334.99906 -1.6625674 -5.2957237 0.9062688 -0.59824719 -334.99906 0 50700 -334.99907 -334.99907 -0.076902122 -0.50749235 -0.29931795 0.57610394 -334.99907 0 50800 -334.99907 -334.99907 0.24025438 0.17123759 0.1016753 0.44785026 -334.99907 0 50900 -334.99907 -334.99907 -0.16987066 -0.065402235 -0.30383126 -0.14037847 -334.99907 0 51000 -334.99907 -334.99907 -0.049498995 -0.071034237 -0.037727757 -0.039734991 -334.99907 0 51100 -334.99907 -334.99907 -0.00010975205 -6.256843e-05 -0.00012148081 -0.0001452069 -334.99907 0 51200 -334.99907 -334.99907 -1.1017381e-07 -1.0736387e-07 1.1312329e-06 -1.3543905e-06 -334.99907 0 51262 -334.99907 -334.99907 9.4458566e-08 2.1127283e-07 2.8603842e-08 4.3499022e-08 -334.99907 0 Loop time of 19.0024 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 = -334.999057046 -334.999066267 -334.999066267 Force two-norm initial, final = 0.110338 2.62917e-10 Force max component initial, final = 0.0805689 2.521e-10 Final line search alpha, max atom move = 1 2.521e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.807 | 17.807 | 17.807 | 0.0 | 93.71 Neigh | 0.066622 | 0.066622 | 0.066622 | 0.0 | 0.35 Comm | 0.42308 | 0.42308 | 0.42308 | 0.0 | 2.23 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.01 Other | | 0.7044 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46042 ave 46042 max 46042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46042 Ave neighs/atom = 396.914 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 : 51262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51262 -335.00245 -335.00245 -4.1003461 67.08618 -58.925145 -20.462074 -335.00245 0 51300 -335.00245 -335.00245 0.48177156 0.355963 0.71360832 0.37574337 -335.00245 0 51400 -335.00245 -335.00245 -0.002820512 -0.0078109985 -0.061500976 0.060850439 -335.00245 0 51500 -335.00245 -335.00245 0.0072977995 -0.0058287214 0.016699734 0.011022386 -335.00245 0 51600 -335.00245 -335.00245 -2.9023009e-05 -7.4539221e-05 9.2501677e-05 -0.00010503148 -335.00245 0 51700 -335.00245 -335.00245 -1.2192171e-08 -1.7306459e-08 -7.3599054e-09 -1.1910148e-08 -335.00245 0 51756 -335.00245 -335.00245 -1.5163292e-09 -2.3741245e-09 -1.6988606e-09 -4.7600267e-10 -335.00245 0 Loop time of 14.0342 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 = -335.002445303 -335.002453648 -335.002453648 Force two-norm initial, final = 0.109578 9.1598e-12 Force max component initial, final = 0.0800554 2.83289e-12 Final line search alpha, max atom move = 1 2.83289e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.106 | 13.106 | 13.106 | 0.0 | 93.39 Neigh | 0.049643 | 0.049643 | 0.049643 | 0.0 | 0.35 Comm | 0.21687 | 0.21687 | 0.21687 | 0.0 | 1.55 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.01 Other | | 0.66 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46042 ave 46042 max 46042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46042 Ave neighs/atom = 396.914 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 : 51756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51756 -335.00538 -335.00538 -10.434582 54.48839 -63.406278 -22.385858 -335.00538 0 51800 -335.00539 -335.00539 -0.077560707 -0.36437008 0.1775233 -0.045835339 -335.00539 0 51872 -335.00539 -335.00539 0.010045602 0.0096184535 0.0018949442 0.018623408 -335.00539 0 Loop time of 3.31994 on 1 procs for 116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.005378498 -335.005386076 -335.005386076 Force two-norm initial, final = 0.103515 4.45981e-05 Force max component initial, final = 0.0756637 2.22236e-05 Final line search alpha, max atom move = 1 2.22236e-05 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1381 | 3.1381 | 3.1381 | 0.0 | 94.52 Neigh | 0.026212 | 0.026212 | 0.026212 | 0.0 | 0.79 Comm | 0.05081 | 0.05081 | 0.05081 | 0.0 | 1.53 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Other | | 0.1045 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46042 ave 46042 max 46042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46042 Ave neighs/atom = 396.914 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 : 51872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51872 -335.00783 -335.00783 -2.9737047 65.719722 -59.917013 -14.723823 -335.00783 0 51900 -335.00784 -335.00784 -0.049663424 0.37591322 -0.1213453 -0.40355819 -335.00784 0 52000 -335.00784 -335.00784 -0.026916546 -0.17319961 0.034099568 0.058350403 -335.00784 0 52031 -335.00784 -335.00784 -0.0015141014 0.010986028 0.00054949567 -0.016077828 -335.00784 0 Loop time of 4.52408 on 1 procs for 159 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.007829005 -335.00783576 -335.00783576 Force two-norm initial, final = 0.107718 3.71705e-05 Force max component initial, final = 0.0784233 1.91858e-05 Final line search alpha, max atom move = 1 1.91858e-05 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1572 | 4.1572 | 4.1572 | 0.0 | 91.89 Neigh | 0.04676 | 0.04676 | 0.04676 | 0.0 | 1.03 Comm | 0.091004 | 0.091004 | 0.091004 | 0.0 | 2.01 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.020717 | 0.020717 | 0.020717 | 0.0 | 0.46 Other | | 0.2084 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46042 ave 46042 max 46042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46042 Ave neighs/atom = 396.914 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 : 52031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52031 -335.00975 -335.00975 -2.3289653 64.892233 -60.280601 -11.598528 -335.00975 0 52100 -335.00976 -335.00976 -0.029230928 0.081380043 -0.12526462 -0.043808205 -335.00976 0 52200 -335.00976 -335.00976 -0.0054150314 0.081833152 -0.031591725 -0.066486521 -335.00976 0 52300 -335.00976 -335.00976 -0.0016905116 -0.0033056913 0.00016132251 -0.0019271659 -335.00976 0 52400 -335.00976 -335.00976 1.6355842e-05 9.8131151e-05 0.00035476493 -0.00040382856 -335.00976 0 52500 -335.00976 -335.00976 6.6592213e-09 1.5175284e-08 -4.108653e-09 8.9110326e-09 -335.00976 0 52552 -335.00976 -335.00976 2.7312726e-09 1.2778924e-09 3.2304861e-09 3.6854394e-09 -335.00976 0 Loop time of 14.6377 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.009751077 -335.009757159 -335.009757159 Force two-norm initial, final = 0.106696 1.25344e-11 Force max component initial, final = 0.0774356 4.39784e-12 Final line search alpha, max atom move = 1 4.39784e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.787 | 13.787 | 13.787 | 0.0 | 94.19 Neigh | 0.0030072 | 0.0030072 | 0.0030072 | 0.0 | 0.02 Comm | 0.2677 | 0.2677 | 0.2677 | 0.0 | 1.83 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.01 Other | | 0.5789 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46042 ave 46042 max 46042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46042 Ave neighs/atom = 396.914 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 : 52552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52552 -335.01112 -335.01112 -1.6371836 63.919359 -60.578793 -8.2521172 -335.01112 0 52600 -335.01112 -335.01112 -0.20139877 -0.27224887 -0.11392156 -0.21802587 -335.01112 0 52700 -335.01112 -335.01112 -0.16845257 -0.27274622 -0.18904789 -0.043563608 -335.01112 0 52800 -335.01112 -335.01112 -0.020974863 -0.070022236 -0.040897207 0.047994854 -335.01112 0 52900 -335.01112 -335.01112 -0.0013434374 0.0019779171 -0.013017438 0.0070092087 -335.01112 0 53000 -335.01112 -335.01112 -7.3063379e-06 -1.4037508e-06 -2.182692e-06 -1.8332571e-05 -335.01112 0 53025 -335.01112 -335.01112 3.5621964e-06 1.4941816e-05 -1.3129914e-05 8.8746869e-06 -335.01112 0 Loop time of 13.2597 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 = -335.011116575 -335.011122083 -335.011122083 Force two-norm initial, final = 0.105612 2.62453e-08 Force max component initial, final = 0.0762744 1.78287e-08 Final line search alpha, max atom move = 1 1.78287e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.558 | 12.558 | 12.558 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19768 | 0.19768 | 0.19768 | 0.0 | 1.49 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.01 Other | | 0.5026 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46062 ave 46062 max 46062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46062 Ave neighs/atom = 397.086 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 : 53025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53025 -335.01192 -335.01192 5.8918072 74.694844 -56.8989 -0.12052193 -335.01192 0 53100 -335.01193 -335.01193 -0.1011337 -0.11002128 -0.05704953 -0.1363303 -335.01193 0 53200 -335.01193 -335.01193 -0.0068817051 0.0074309664 -0.013999129 -0.014076953 -335.01193 0 53300 -335.01193 -335.01193 4.2240472e-07 -3.0797417e-05 4.2411116e-05 -1.0346485e-05 -335.01193 0 53400 -335.01193 -335.01193 -2.8274722e-07 -3.2927115e-07 -2.114759e-07 -3.0749462e-07 -335.01193 0 53469 -335.01193 -335.01193 6.3499679e-09 1.1965184e-08 1.1601973e-08 -4.5172532e-09 -335.01193 0 Loop time of 12.4388 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 = -335.011922987 -335.011928964 -335.011928964 Force two-norm initial, final = 0.112088 3.17885e-11 Force max component initial, final = 0.0891325 1.4277e-11 Final line search alpha, max atom move = 1 1.4277e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.699 | 11.699 | 11.699 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17477 | 0.17477 | 0.17477 | 0.0 | 1.41 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.01 Other | | 0.5638 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46046 ave 46046 max 46046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46046 Ave neighs/atom = 396.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53469 -335.01213 -335.01213 -0.25064597 61.44714 -61.021352 -1.177726 -335.01213 0 53500 -335.01213 -335.01213 0.020904607 -0.03888901 0.043095256 0.058507576 -335.01213 0 53600 -335.01213 -335.01213 8.517875e-05 0.0013238764 -0.0005654386 -0.00050290153 -335.01213 0 53700 -335.01213 -335.01213 -0.00022784856 -0.0015086617 0.00042436611 0.00040074988 -335.01213 0 53800 -335.01213 -335.01213 7.0805183e-07 1.1334318e-06 4.6998074e-07 5.2074294e-07 -335.01213 0 53900 -335.01213 -335.01213 -5.9651496e-08 -1.0683072e-07 6.7858087e-09 -7.8909574e-08 -335.01213 0 53914 -335.01213 -335.01213 -3.6959675e-08 1.6937072e-08 -1.48581e-08 -1.12958e-07 -335.01213 0 Loop time of 12.5403 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.012127344 -335.012132207 -335.012132207 Force two-norm initial, final = 0.103375 1.42401e-10 Force max component initial, final = 0.0733247 1.34793e-10 Final line search alpha, max atom move = 1 1.34793e-10 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.778 | 11.778 | 11.778 | 0.0 | 93.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31383 | 0.31383 | 0.31383 | 0.0 | 2.50 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.01 Other | | 0.447 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46046 ave 46046 max 46046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46046 Ave neighs/atom = 396.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53914 -335.01181 -335.01181 0.40524816 -61.718724 61.03411 1.9003586 -335.01181 0 54000 -335.01182 -335.01182 0.057415116 0.47494221 -0.18410324 -0.11859362 -335.01182 0 54078 -335.01182 -335.01182 0.0020099252 -0.00047037445 0.0042309095 0.0022692407 -335.01182 0 Loop time of 4.57586 on 1 procs for 164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.011812662 -335.011817558 -335.011817558 Force two-norm initial, final = 0.103632 6.39292e-06 Force max component initial, final = 0.0736488 5.04842e-06 Final line search alpha, max atom move = 1 5.04842e-06 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2749 | 4.2749 | 4.2749 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11135 | 0.11135 | 0.11135 | 0.0 | 2.43 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.45 Other | | 0.1688 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46062 ave 46062 max 46062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46062 Ave neighs/atom = 397.086 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 : 54078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54078 -335.0109 -335.0109 -2.3012321 -68.966941 58.887871 3.1753737 -335.0109 0 54100 -335.01091 -335.01091 0.147803 0.051507431 0.15776086 0.23414072 -335.01091 0 54200 -335.01091 -335.01091 -0.0049980118 -0.012503015 -0.0084083109 0.0059172906 -335.01091 0 54300 -335.01091 -335.01091 -0.0011654851 -0.0072289235 0.0026918097 0.0010406585 -335.01091 0 54400 -335.01091 -335.01091 -1.1884881e-05 -0.00027501278 -3.2840121e-06 0.00024264215 -335.01091 0 54500 -335.01091 -335.01091 -1.9079262e-06 -2.266039e-06 -1.6716528e-06 -1.7860867e-06 -335.01091 0 54600 -335.01091 -335.01091 2.3487854e-09 -6.9712372e-10 -1.3630914e-09 9.1065713e-09 -335.01091 0 54615 -335.01091 -335.01091 9.0221221e-10 -1.8818813e-10 -9.8771816e-10 3.8825429e-09 -335.01091 0 Loop time of 15.0741 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 = -335.010899775 -335.010905331 -335.010905331 Force two-norm initial, final = 0.108327 5.91386e-12 Force max component initial, final = 0.0822981 4.633e-12 Final line search alpha, max atom move = 1 4.633e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.097 | 14.097 | 14.097 | 0.0 | 93.52 Neigh | 0.04392 | 0.04392 | 0.04392 | 0.0 | 0.29 Comm | 0.1587 | 0.1587 | 0.1587 | 0.0 | 1.05 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.01 Other | | 0.7732 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46050 ave 46050 max 46050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46050 Ave neighs/atom = 396.983 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 : 54615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54615 -335.00941 -335.00941 1.8365292 -64.105884 60.633892 8.98158 -335.00941 0 54700 -335.00942 -335.00942 0.03241954 -0.22139142 0.37084705 -0.052197003 -335.00942 0 54799 -335.00942 -335.00942 -0.00062434227 -0.012830713 0.010286116 0.0006715698 -335.00942 0 Loop time of 5.16058 on 1 procs for 184 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.009414917 -335.009420528 -335.009420528 Force two-norm initial, final = 0.10591 1.97488e-05 Force max component initial, final = 0.0764972 1.53118e-05 Final line search alpha, max atom move = 1 1.53118e-05 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8016 | 4.8016 | 4.8016 | 0.0 | 93.04 Neigh | 0.0029907 | 0.0029907 | 0.0029907 | 0.0 | 0.06 Comm | 0.092502 | 0.092502 | 0.092502 | 0.0 | 1.79 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.01 Other | | 0.263 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46042 ave 46042 max 46042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46042 Ave neighs/atom = 396.914 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 : 54799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54799 -335.00738 -335.00738 2.5259757 -65.074676 60.354924 12.297678 -335.00738 0 54800 -335.00738 -335.00738 -3.5188848 0.41991891 -3.4543545 -7.5222187 -335.00738 0 54900 -335.00738 -335.00738 0.099767975 0.020981443 0.14236724 0.13595525 -335.00738 0 55000 -335.00738 -335.00738 0.025496865 0.00038115902 -0.062268441 0.13837788 -335.00738 0 55100 -335.00738 -335.00738 0.065929466 0.071686878 0.10352044 0.022581077 -335.00738 0 55125 -335.00738 -335.00738 0.01101142 0.0060911483 0.011789545 0.015153568 -335.00738 0 Loop time of 9.17257 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 = -335.007377019 -335.007383218 -335.007383218 Force two-norm initial, final = 0.107034 2.52988e-05 Force max component initial, final = 0.0776534 1.80826e-05 Final line search alpha, max atom move = 1 1.80826e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5331 | 8.5331 | 8.5331 | 0.0 | 93.03 Neigh | 0.042651 | 0.042651 | 0.042651 | 0.0 | 0.46 Comm | 0.12091 | 0.12091 | 0.12091 | 0.0 | 1.32 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.01 Other | | 0.475 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46050 ave 46050 max 46050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46050 Ave neighs/atom = 396.983 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 : 55125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55125 -335.00481 -335.00481 3.1937524 -65.876864 60.000594 15.457528 -335.00481 0 55200 -335.00482 -335.00482 0.13872492 -0.089372545 0.40781234 0.097734959 -335.00482 0 55300 -335.00482 -335.00482 0.0015615513 -0.033243435 -0.0086014579 0.046529546 -335.00482 0 55400 -335.00482 -335.00482 0.0018049033 0.0027051803 0.0034443627 -0.00073483326 -335.00482 0 55419 -335.00482 -335.00482 0.00067791462 0.00074035001 0.00079946285 0.000493931 -335.00482 0 Loop time of 8.27611 on 1 procs for 294 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.004814839 -335.004821739 -335.004821739 Force two-norm initial, final = 0.108078 1.50628e-06 Force max component initial, final = 0.0786109 9.53947e-07 Final line search alpha, max atom move = 1 9.53947e-07 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.744 | 7.744 | 7.744 | 0.0 | 93.57 Neigh | 0.0060701 | 0.0060701 | 0.0060701 | 0.0 | 0.07 Comm | 0.15898 | 0.15898 | 0.15898 | 0.0 | 1.92 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.01 Other | | 0.3662 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46050 ave 46050 max 46050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46050 Ave neighs/atom = 396.983 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 : 55419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55419 -335.00177 -335.00177 7.2034324 -60.640328 61.521481 20.729144 -335.00177 0 55500 -335.00178 -335.00178 0.055119984 0.25824425 -0.089100394 -0.0037839055 -335.00178 0 55599 -335.00178 -335.00178 -0.0083822362 -0.0077769438 -0.021063651 0.0036938863 -335.00178 0 Loop time of 5.07437 on 1 procs for 180 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.001771317 -335.001779015 -335.001779015 Force two-norm initial, final = 0.106242 3.75491e-05 Force max component initial, final = 0.0734139 2.51341e-05 Final line search alpha, max atom move = 1 2.51341e-05 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6464 | 4.6464 | 4.6464 | 0.0 | 91.57 Neigh | 0.0030398 | 0.0030398 | 0.0030398 | 0.0 | 0.06 Comm | 0.14944 | 0.14944 | 0.14944 | 0.0 | 2.95 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.01 Other | | 0.275 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46049 ave 46049 max 46049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46049 Ave neighs/atom = 396.974 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 : 55599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55599 -334.99826 -334.99826 4.3360714 -67.18815 59.022417 21.173947 -334.99826 0 55600 -334.99827 -334.99827 -5.8421887 -1.8772951 -3.247351 -12.40192 -334.99827 0 55700 -334.99827 -334.99827 -0.69104166 -0.72824532 -0.41140028 -0.93347938 -334.99827 0 55800 -334.99827 -334.99827 -0.059911732 0.13621488 -0.021653141 -0.29429694 -334.99827 0 55900 -334.99827 -334.99827 -0.10853206 -0.11766514 0.0015857442 -0.20951679 -334.99827 0 56000 -334.99827 -334.99827 0.0040047253 0.0015052516 -0.001042641 0.011551565 -334.99827 0 56100 -334.99827 -334.99827 9.0164551e-06 8.1463717e-05 2.7441886e-05 -8.1856238e-05 -334.99827 0 56200 -334.99827 -334.99827 -4.2446382e-09 -1.0674829e-08 4.9815485e-09 -7.0406339e-09 -334.99827 0 56286 -334.99827 -334.99827 1.6897934e-09 1.2730239e-08 -9.3079096e-09 1.647051e-09 -334.99827 0 Loop time of 19.2562 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 = -334.99826418 -334.998272732 -334.998272732 Force two-norm initial, final = 0.109948 2.1791e-11 Force max component initial, final = 0.0801768 1.51923e-11 Final line search alpha, max atom move = 1 1.51923e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.147 | 18.147 | 18.147 | 0.0 | 94.24 Neigh | 0.0060942 | 0.0060942 | 0.0060942 | 0.0 | 0.03 Comm | 0.22788 | 0.22788 | 0.22788 | 0.0 | 1.18 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.001509 | 0.001509 | 0.001509 | 0.0 | 0.01 Other | | 0.873 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46025 ave 46025 max 46025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46025 Ave neighs/atom = 396.767 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 : 56286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56286 -334.99433 -334.99433 1.4263254 -72.066011 54.937234 21.407753 -334.99433 0 56300 -334.99434 -334.99434 -1.3139358 0.2505249 -2.4867047 -1.7056275 -334.99434 0 56400 -334.99434 -334.99434 -0.099818547 -0.10073966 0.2290539 -0.42776988 -334.99434 0 56500 -334.99434 -334.99434 0.061674 0.11398039 0.066454106 0.0045875041 -334.99434 0 56578 -334.99434 -334.99434 -0.0002389364 -0.003022258 0.00081682064 0.0014886282 -334.99434 0 Loop time of 8.56288 on 1 procs for 292 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 = -334.994331797 -334.99434081 -334.99434081 Force two-norm initial, final = 0.111436 6.53997e-06 Force max component initial, final = 0.0859981 3.60679e-06 Final line search alpha, max atom move = 1 3.60679e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9067 | 7.9067 | 7.9067 | 0.0 | 92.34 Neigh | 0.0029938 | 0.0029938 | 0.0029938 | 0.0 | 0.03 Comm | 0.12212 | 0.12212 | 0.12212 | 0.0 | 1.43 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.01 Other | | 0.5302 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46018 ave 46018 max 46018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46018 Ave neighs/atom = 396.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56578 -334.99 -334.99 8.7935818 -62.915113 57.842658 31.453201 -334.99 0 56600 -334.99001 -334.99001 -2.8551929 -0.45620332 -8.1313169 0.021941411 -334.99001 0 56700 -334.99001 -334.99001 0.26864658 0.4088513 0.078790159 0.31829827 -334.99001 0 56800 -334.99001 -334.99001 0.065225528 0.30543233 0.087039004 -0.19679475 -334.99001 0 56900 -334.99001 -334.99001 -0.069525069 0.19750984 -0.073440014 -0.33264503 -334.99001 0 57000 -334.99001 -334.99001 -0.003688938 -0.0079287588 -0.00012548814 -0.0030125671 -334.99001 0 57100 -334.99001 -334.99001 -0.00094100913 -0.0010884068 -0.00056319884 -0.0011714217 -334.99001 0 57200 -334.99001 -334.99001 -9.8173629e-06 -2.147933e-05 1.0614372e-05 -1.8587131e-05 -334.99001 0 57300 -334.99001 -334.99001 6.8493377e-09 -9.4672437e-10 9.6829097e-09 1.1811828e-08 -334.99001 0 57340 -334.99001 -334.99001 -4.6770922e-08 -3.4246097e-08 -3.4501964e-08 -7.1564706e-08 -334.99001 0 Loop time of 22.6406 on 1 procs for 762 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 = -334.990001909 -334.990013007 -334.990013007 Force two-norm initial, final = 0.10911 1.04229e-10 Force max component initial, final = 0.0750783 8.53993e-11 Final line search alpha, max atom move = 1 8.53993e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.061 | 21.061 | 21.061 | 0.0 | 93.02 Neigh | 0.02402 | 0.02402 | 0.02402 | 0.0 | 0.11 Comm | 0.44431 | 0.44431 | 0.44431 | 0.0 | 1.96 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0016329 | 0.0016329 | 0.0016329 | 0.0 | 0.01 Other | | 1.109 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46018 ave 46018 max 46018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46018 Ave neighs/atom = 396.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57340 -334.98531 -334.98531 5.8000008 -68.110154 57.159267 28.350889 -334.98531 0 57400 -334.98532 -334.98532 1.0874085 -1.1515944 0.67166298 3.742157 -334.98532 0 57500 -334.98532 -334.98532 -0.0098741266 -0.064469067 0.092108982 -0.057262295 -334.98532 0 57526 -334.98532 -334.98532 -0.00094115467 -0.0039241593 -0.019849587 0.020950282 -334.98532 0 Loop time of 5.56297 on 1 procs for 186 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 = -334.985310451 -334.985321669 -334.985321669 Force two-norm initial, final = 0.111848 3.50735e-05 Force max component initial, final = 0.0812786 2.50005e-05 Final line search alpha, max atom move = 1 2.50005e-05 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1734 | 5.1734 | 5.1734 | 0.0 | 93.00 Neigh | 0.089453 | 0.089453 | 0.089453 | 0.0 | 1.61 Comm | 0.11518 | 0.11518 | 0.11518 | 0.0 | 2.07 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.01 Other | | 0.1845 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46021 ave 46021 max 46021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46021 Ave neighs/atom = 396.733 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 : 57526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57526 -334.98028 -334.98028 6.2369667 -68.132753 56.409056 30.434597 -334.98028 0 57600 -334.98029 -334.98029 0.36436594 0.42557833 0.10856433 0.55895517 -334.98029 0 57700 -334.98029 -334.98029 -0.0013505583 0.013268461 0.00065106998 -0.017971206 -334.98029 0 57800 -334.98029 -334.98029 0.0021825495 0.013043495 0.0022954184 -0.0087912649 -334.98029 0 57900 -334.98029 -334.98029 -0.0003033246 -0.00028783104 -0.0003244467 -0.00029769607 -334.98029 0 58000 -334.98029 -334.98029 1.2264389e-08 1.8905448e-08 1.0941239e-08 6.9464817e-09 -334.98029 0 58014 -334.98029 -334.98029 1.1471316e-08 3.4158915e-09 1.9659537e-08 1.1338521e-08 -334.98029 0 Loop time of 14.5245 on 1 procs for 488 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 = -334.980275508 -334.980287595 -334.980287595 Force two-norm initial, final = 0.112173 3.14313e-11 Force max component initial, final = 0.0813062 2.34596e-11 Final line search alpha, max atom move = 1 2.34596e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.462 | 13.462 | 13.462 | 0.0 | 92.68 Neigh | 0.0091164 | 0.0091164 | 0.0091164 | 0.0 | 0.06 Comm | 0.34276 | 0.34276 | 0.34276 | 0.0 | 2.36 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.042017 | 0.042017 | 0.042017 | 0.0 | 0.29 Other | | 0.6686 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46029 ave 46029 max 46029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46029 Ave neighs/atom = 396.802 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58014 -334.97493 -334.97493 6.6382034 -68.018533 55.641349 32.291794 -334.97493 0 58100 -334.97494 -334.97494 0.53057593 0.59721907 0.97243404 0.022074684 -334.97494 0 58200 -334.97494 -334.97494 -0.041026184 -0.05537106 7.3345044e-05 -0.067780838 -334.97494 0 58205 -334.97494 -334.97494 0.017507934 0.0081869893 0.036308644 0.0080281693 -334.97494 0 Loop time of 5.72196 on 1 procs for 191 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 = -334.974928859 -334.974941771 -334.974941771 Force two-norm initial, final = 0.112335 4.98025e-05 Force max component initial, final = 0.0811705 4.33273e-05 Final line search alpha, max atom move = 1 4.33273e-05 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2925 | 5.2925 | 5.2925 | 0.0 | 92.50 Neigh | 0.053328 | 0.053328 | 0.053328 | 0.0 | 0.93 Comm | 0.1161 | 0.1161 | 0.1161 | 0.0 | 2.03 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.01 Other | | 0.2595 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46029 ave 46029 max 46029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46029 Ave neighs/atom = 396.802 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58205 -334.9693 -334.9693 7.0184376 -67.773326 54.834735 33.993904 -334.9693 0 58300 -334.96931 -334.96931 -0.090619559 -0.10223895 -1.005606 0.8359863 -334.96931 0 58400 -334.96932 -334.96932 -0.043006118 -0.063150117 -0.13288777 0.067019535 -334.96932 0 58500 -334.96932 -334.96932 -0.011905798 -0.017922984 0.019822641 -0.037617051 -334.96932 0 58599 -334.96932 -334.96932 0.0019279486 0.0024353309 0.0012765569 0.0020719579 -334.96932 0 Loop time of 11.6422 on 1 procs for 394 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 = -334.969301393 -334.969315079 -334.969315079 Force two-norm initial, final = 0.112337 4.12926e-06 Force max component initial, final = 0.0808786 2.90647e-06 Final line search alpha, max atom move = 1 2.90647e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.811 | 10.811 | 10.811 | 0.0 | 92.86 Neigh | 0.032665 | 0.032665 | 0.032665 | 0.0 | 0.28 Comm | 0.23586 | 0.23586 | 0.23586 | 0.0 | 2.03 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.01 Other | | 0.562 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45773 ave 45773 max 45773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45773 Ave neighs/atom = 394.595 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58599 -334.96342 -334.96342 7.3281541 -67.417648 53.903167 35.498943 -334.96342 0 58600 -334.96343 -334.96343 -9.0749361 -6.5274522 -2.2430857 -18.45427 -334.96343 0 58700 -334.96344 -334.96344 -1.2351897 -0.46329513 -1.5421032 -1.7001707 -334.96344 0 58800 -334.96344 -334.96344 -0.32690064 -0.52707511 -0.38704972 -0.066577079 -334.96344 0 58900 -334.96344 -334.96344 -0.08660974 -0.044767864 -0.094767976 -0.12029338 -334.96344 0 59000 -334.96344 -334.96344 -0.00066045115 -0.014546382 -0.0040392921 0.016604321 -334.96344 0 59100 -334.96344 -334.96344 -3.4850251e-06 9.4004395e-06 9.076136e-06 -2.8931651e-05 -334.96344 0 59200 -334.96344 -334.96344 1.8689889e-08 8.8443098e-08 -6.4456486e-08 3.2083055e-08 -334.96344 0 59224 -334.96344 -334.96344 -1.0350822e-08 -1.3926455e-08 -7.0795236e-09 -1.0046486e-08 -334.96344 0 Loop time of 18.5485 on 1 procs for 625 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 = -334.963423818 -334.963438188 -334.963438188 Force two-norm initial, final = 0.112113 2.42945e-11 Force max component initial, final = 0.0804549 1.66208e-11 Final line search alpha, max atom move = 1 1.66208e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.422 | 17.422 | 17.422 | 0.0 | 93.93 Neigh | 0.029224 | 0.029224 | 0.029224 | 0.0 | 0.16 Comm | 0.31508 | 0.31508 | 0.31508 | 0.0 | 1.70 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.01 Other | | 0.7805 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45765 ave 45765 max 45765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45765 Ave neighs/atom = 394.526 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59224 -334.95734 -334.95734 4.1460901 -71.400978 49.39272 34.446528 -334.95734 0 59300 -334.95735 -334.95735 -0.23541628 0.48550922 -0.63975787 -0.55200019 -334.95735 0 59400 -334.95735 -334.95735 -0.25078378 -0.57033647 -0.02643116 -0.1555837 -334.95735 0 59500 -334.95735 -334.95735 0.27002837 0.15417609 0.37126374 0.28464528 -334.95735 0 59600 -334.95735 -334.95735 -0.020489209 -0.083024923 0.016461785 0.0050955095 -334.95735 0 59700 -334.95735 -334.95735 -0.0015368161 0.004461231 -0.0054433322 -0.003628347 -334.95735 0 59800 -334.95735 -334.95735 -5.3419619e-07 -2.8489341e-06 9.7398422e-07 2.7236133e-07 -334.95735 0 59852 -334.95735 -334.95735 -7.5635231e-07 -3.0119084e-06 9.0031814e-08 6.5281966e-07 -334.95735 0 Loop time of 18.6558 on 1 procs for 628 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 = -334.957336738 -334.95735117 -334.95735117 Force two-norm initial, final = 0.11223 6.54053e-09 Force max component initial, final = 0.0852093 3.59465e-09 Final line search alpha, max atom move = 1 3.59465e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.311 | 17.311 | 17.311 | 0.0 | 92.79 Neigh | 0.046324 | 0.046324 | 0.046324 | 0.0 | 0.25 Comm | 0.32287 | 0.32287 | 0.32287 | 0.0 | 1.73 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0014637 | 0.0014637 | 0.0014637 | 0.0 | 0.01 Other | | 0.974 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45765 ave 45765 max 45765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45765 Ave neighs/atom = 394.526 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 : 59852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59852 -334.95106 -334.95106 7.8265056 -66.381188 51.913349 37.947356 -334.95106 0 59900 -334.95108 -334.95108 0.55139929 -0.48184624 0.38676641 1.7492777 -334.95108 0 60000 -334.95108 -334.95108 -0.0041251865 0.46525507 -0.16357226 -0.31405837 -334.95108 0 60100 -334.95108 -334.95108 0.1165546 0.31883534 -0.11706862 0.14789708 -334.95108 0 60200 -334.95108 -334.95108 -0.018083201 0.11145432 -0.13228559 -0.033418337 -334.95108 0 60300 -334.95108 -334.95108 0.00028737658 0.00029887086 0.00034592341 0.00021733548 -334.95108 0 60400 -334.95108 -334.95108 1.3712288e-07 -1.0357634e-07 -9.3963667e-08 6.0890866e-07 -334.95108 0 60450 -334.95108 -334.95108 1.7571113e-07 3.2642586e-07 4.0884897e-07 -2.0814144e-07 -334.95108 0 Loop time of 17.5474 on 1 procs for 598 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 = -334.951062254 -334.95107774 -334.95107774 Force two-norm initial, final = 0.111134 6.79657e-10 Force max component initial, final = 0.0792192 4.87901e-10 Final line search alpha, max atom move = 1 4.87901e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.143 | 16.143 | 16.143 | 0.0 | 92.00 Neigh | 0.12997 | 0.12997 | 0.12997 | 0.0 | 0.74 Comm | 0.3121 | 0.3121 | 0.3121 | 0.0 | 1.78 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.00 Modify | 0.021791 | 0.021791 | 0.021791 | 0.0 | 0.12 Other | | 0.9401 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45765 ave 45765 max 45765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45765 Ave neighs/atom = 394.526 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60450 -334.94463 -334.94463 8.041292 -65.663829 50.867114 38.920592 -334.94463 0 60500 -334.94464 -334.94464 -0.54553918 -0.3717396 0.58484278 -1.8497207 -334.94464 0 60600 -334.94464 -334.94464 -0.096630275 -0.1282364 -0.17696637 0.015311939 -334.94464 0 60700 -334.94464 -334.94464 -0.028943494 -0.054746971 -0.039429899 0.0073463895 -334.94464 0 60775 -334.94464 -334.94464 0.022454013 -0.022046177 0.00041353572 0.088994681 -334.94464 0 Loop time of 9.71824 on 1 procs for 325 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 = -334.944628181 -334.944644083 -334.944644083 Force two-norm initial, final = 0.110357 0.000134412 Force max component initial, final = 0.0783639 0.000106206 Final line search alpha, max atom move = 1 0.000106206 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8214 | 8.8214 | 8.8214 | 0.0 | 90.77 Neigh | 0.071726 | 0.071726 | 0.071726 | 0.0 | 0.74 Comm | 0.26201 | 0.26201 | 0.26201 | 0.0 | 2.70 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.01 Other | | 0.5623 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45765 ave 45765 max 45765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45765 Ave neighs/atom = 394.526 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60775 -334.93807 -334.93807 13.385103 -51.416852 49.995634 41.576528 -334.93807 0 60800 -334.93808 -334.93808 -0.089899116 2.2297371 -0.78998406 -1.7094504 -334.93808 0 60900 -334.93808 -334.93808 -0.60206017 -0.073213727 -1.7027819 -0.030184897 -334.93808 0 61000 -334.93808 -334.93808 -0.24496117 -0.069139013 -0.23751158 -0.42823291 -334.93808 0 61100 -334.93808 -334.93808 -0.28012935 -0.40031965 -0.37851961 -0.061548798 -334.93808 0 61200 -334.93808 -334.93808 -0.0062195963 0.021668407 -0.013273602 -0.027053594 -334.93808 0 61262 -334.93808 -334.93808 -0.028913999 -0.063929625 -0.019471116 -0.003341257 -334.93808 0 Loop time of 14.458 on 1 procs for 487 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 = -334.938068271 -334.938084463 -334.938084463 Force two-norm initial, final = 0.1 8.04699e-05 Force max component initial, final = 0.0613621 7.63004e-05 Final line search alpha, max atom move = 1 7.63004e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.653 | 13.653 | 13.653 | 0.0 | 94.43 Neigh | 0.049704 | 0.049704 | 0.049704 | 0.0 | 0.34 Comm | 0.21377 | 0.21377 | 0.21377 | 0.0 | 1.48 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.15 Other | | 0.5192 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45765 ave 45765 max 45765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45765 Ave neighs/atom = 394.526 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61262 -334.93143 -334.93143 9.9610245 -59.607004 48.610155 40.879922 -334.93143 0 61300 -334.93145 -334.93145 0.49793357 0.5680777 5.5601927 -4.6344697 -334.93145 0 61400 -334.93145 -334.93145 0.080333171 -0.023629979 0.13439916 0.13023033 -334.93145 0 61500 -334.93145 -334.93145 -0.024741581 0.058145133 -0.042250635 -0.09011924 -334.93145 0 61527 -334.93145 -334.93145 0.026545441 -0.0031175716 0.050180871 0.032573023 -334.93145 0 Loop time of 7.93787 on 1 procs for 265 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 = -334.931432582 -334.931450132 -334.931450132 Force two-norm initial, final = 0.104948 7.61896e-05 Force max component initial, final = 0.0711377 5.98863e-05 Final line search alpha, max atom move = 1 5.98863e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.421 | 7.421 | 7.421 | 0.0 | 93.49 Neigh | 0.042672 | 0.042672 | 0.042672 | 0.0 | 0.54 Comm | 0.084753 | 0.084753 | 0.084753 | 0.0 | 1.07 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.01 Other | | 0.3887 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7450 ave 7450 max 7450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45765 ave 45765 max 45765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45765 Ave neighs/atom = 394.526 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 : 61527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61527 -334.92474 -334.92474 6.6460658 -63.524939 47.481124 35.982012 -334.92474 0 61600 -334.92475 -334.92475 0.52540923 0.27760381 -0.64016231 1.9387862 -334.92475 0 61700 -334.92475 -334.92475 -0.14018349 0.015655923 -0.28768522 -0.14852116 -334.92475 0 61800 -334.92475 -334.92475 -0.16678675 -0.22665096 -0.011670386 -0.26203892 -334.92475 0 61900 -334.92475 -334.92475 -0.0017115554 -0.0030033865 0.0003877743 -0.0025190541 -334.92475 0 62000 -334.92475 -334.92475 0.001831652 0.0026289719 0.0012116113 0.0016543728 -334.92475 0 62069 -334.92475 -334.92475 -1.632123e-06 2.4925904e-07 -1.7977816e-06 -3.3478464e-06 -334.92475 0 Loop time of 16.0155 on 1 procs for 542 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 = -334.924738703 -334.924754476 -334.924754476 Force two-norm initial, final = 0.104929 5.89062e-09 Force max component initial, final = 0.075815 3.99549e-09 Final line search alpha, max atom move = 1 3.99549e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.834 | 14.834 | 14.834 | 0.0 | 92.62 Neigh | 0.069176 | 0.069176 | 0.069176 | 0.0 | 0.43 Comm | 0.48208 | 0.48208 | 0.48208 | 0.0 | 3.01 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.021533 | 0.021533 | 0.021533 | 0.0 | 0.13 Other | | 0.6088 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7450 ave 7450 max 7450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45765 ave 45765 max 45765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45765 Ave neighs/atom = 394.526 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 : 62069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62069 -334.91799 -334.91799 8.4158227 -61.936325 46.219677 40.964115 -334.91799 0 62100 -334.91801 -334.91801 -0.70310935 1.7838775 -2.1541262 -1.7390793 -334.91801 0 62200 -334.91801 -334.91801 0.047982717 -0.09076857 -0.052615625 0.28733235 -334.91801 0 62300 -334.91801 -334.91801 0.0050062584 0.03988278 -0.063428783 0.038564778 -334.91801 0 62400 -334.91801 -334.91801 0.017515187 0.048800617 -0.0014121158 0.005157061 -334.91801 0 62500 -334.91801 -334.91801 0.00036019983 0.0003194532 0.00033136645 0.00042977983 -334.91801 0 62506 -334.91801 -334.91801 4.7428447e-05 0.00061902818 0.00056510956 -0.0010418524 -334.91801 0 Loop time of 13.0711 on 1 procs for 437 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 = -334.917993947 -334.918010434 -334.918010434 Force two-norm initial, final = 0.105417 1.61332e-06 Force max component initial, final = 0.0739197 1.24341e-06 Final line search alpha, max atom move = 1 1.24341e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.05 | 12.05 | 12.05 | 0.0 | 92.19 Neigh | 0.070289 | 0.070289 | 0.070289 | 0.0 | 0.54 Comm | 0.28113 | 0.28113 | 0.28113 | 0.0 | 2.15 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.017252 | 0.017252 | 0.017252 | 0.0 | 0.13 Other | | 0.6525 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7450 ave 7450 max 7450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45769 ave 45769 max 45769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45769 Ave neighs/atom = 394.56 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 : 62506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62506 -334.91124 -334.91124 11.867539 -51.273449 45.183338 41.69273 -334.91124 0 62600 -334.91125 -334.91125 0.97937921 0.53810758 1.1338395 1.2661906 -334.91125 0 62700 -334.91125 -334.91125 0.01510848 0.088353032 -0.069948289 0.026920697 -334.91125 0 62800 -334.91125 -334.91125 -0.0057971196 0.039461922 -0.041262958 -0.015590322 -334.91125 0 62887 -334.91125 -334.91125 0.0014731473 0.0026454319 0.00015889532 0.0016151147 -334.91125 0 Loop time of 11.3212 on 1 procs for 381 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 = -334.911238384 -334.911254563 -334.911254563 Force two-norm initial, final = 0.0967042 8.23137e-06 Force max component initial, final = 0.0611945 3.15751e-06 Final line search alpha, max atom move = 1 3.15751e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.297 | 10.297 | 10.297 | 0.0 | 90.95 Neigh | 0.085556 | 0.085556 | 0.085556 | 0.0 | 0.76 Comm | 0.2304 | 0.2304 | 0.2304 | 0.0 | 2.04 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.01 Other | | 0.7074 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45769 ave 45769 max 45769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45769 Ave neighs/atom = 394.56 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 : 62887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62887 -334.90449 -334.90449 8.419192 -59.493368 43.667242 41.083702 -334.90449 0 62900 -334.90451 -334.90451 -5.0730001 -13.857139 6.7955846 -8.1574458 -334.90451 0 63000 -334.90451 -334.90451 -0.57778125 -1.1860701 -2.1416774 1.5944038 -334.90451 0 63100 -334.90451 -334.90451 -0.37257773 -0.12388132 -0.46667347 -0.52717839 -334.90451 0 63200 -334.90451 -334.90451 0.24212037 0.19007299 0.14836446 0.38792367 -334.90451 0 63300 -334.90451 -334.90451 0.036549056 0.084399584 0.023908801 0.0013387836 -334.90451 0 63400 -334.90451 -334.90451 0.015472375 0.015695616 -0.00082995882 0.031551466 -334.90451 0 63500 -334.90451 -334.90451 -0.00027729525 -0.0011981395 -0.0010085393 0.001374793 -334.90451 0 63600 -334.90451 -334.90451 -2.6322557e-05 9.1942579e-05 2.0456622e-05 -0.00019136687 -334.90451 0 63622 -334.90451 -334.90451 -2.8267331e-07 1.5251198e-05 1.3412981e-05 -2.9512199e-05 -334.90451 0 Loop time of 21.919 on 1 procs for 735 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 = -334.904494086 -334.904510463 -334.904510463 Force two-norm initial, final = 0.101874 1.51512e-07 Force max component initial, final = 0.071006 3.52228e-08 Final line search alpha, max atom move = 1 3.52228e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.111 | 20.111 | 20.111 | 0.0 | 91.75 Neigh | 0.1269 | 0.1269 | 0.1269 | 0.0 | 0.58 Comm | 0.34119 | 0.34119 | 0.34119 | 0.0 | 1.56 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.022127 | 0.022127 | 0.022127 | 0.0 | 0.10 Other | | 1.317 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45753 ave 45753 max 45753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45753 Ave neighs/atom = 394.422 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 : 63622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63622 -334.89778 -334.89778 4.9545358 -61.063176 40.344166 35.582617 -334.89778 0 63700 -334.8978 -334.8978 -0.30859221 -1.596677 0.80586517 -0.13496479 -334.8978 0 63800 -334.8978 -334.8978 0.22435525 -0.13231549 0.23238133 0.5729999 -334.8978 0 63900 -334.8978 -334.8978 0.010435155 0.21064185 -0.1663615 -0.012974882 -334.8978 0 64000 -334.8978 -334.8978 -0.020249855 -0.027429323 -0.013270192 -0.02005005 -334.8978 0 64082 -334.8978 -334.8978 6.9266745e-05 -2.457088e-05 -2.2154727e-05 0.00025452584 -334.8978 0 Loop time of 13.6712 on 1 procs for 460 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 = -334.897781033 -334.897795888 -334.897795888 Force two-norm initial, final = 0.0981788 3.1322e-07 Force max component initial, final = 0.0728808 3.03779e-07 Final line search alpha, max atom move = 1 3.03779e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.841 | 12.841 | 12.841 | 0.0 | 93.93 Neigh | 0.067592 | 0.067592 | 0.067592 | 0.0 | 0.49 Comm | 0.30144 | 0.30144 | 0.30144 | 0.0 | 2.20 Output | 0.016952 | 0.016952 | 0.016952 | 0.0 | 0.12 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.01 Other | | 0.4433 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45753 ave 45753 max 45753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45753 Ave neighs/atom = 394.422 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 : 64082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64082 -334.89114 -334.89114 6.5587338 -55.623969 38.954629 36.345542 -334.89114 0 64100 -334.89115 -334.89115 2.4182557 11.821012 -2.3553143 -2.2109307 -334.89115 0 64200 -334.89116 -334.89116 0.043225582 0.0077153198 0.13249379 -0.010532358 -334.89116 0 64300 -334.89116 -334.89116 0.012066201 0.019310009 0.0077451322 0.0091434618 -334.89116 0 64323 -334.89116 -334.89116 -0.011288717 -0.0031190418 -0.021849482 -0.0088976279 -334.89116 0 Loop time of 7.23052 on 1 procs for 241 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 = -334.891140655 -334.89115521 -334.89115521 Force two-norm initial, final = 0.0930866 6.51691e-05 Force max component initial, final = 0.0663894 2.60775e-05 Final line search alpha, max atom move = 1 2.60775e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8908 | 6.8908 | 6.8908 | 0.0 | 95.30 Neigh | 0.0061181 | 0.0061181 | 0.0061181 | 0.0 | 0.08 Comm | 0.037826 | 0.037826 | 0.037826 | 0.0 | 0.52 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.020905 | 0.020905 | 0.020905 | 0.0 | 0.29 Other | | 0.2748 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45745 ave 45745 max 45745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45745 Ave neighs/atom = 394.353 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 : 64323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64323 -334.88458 -334.88458 8.1746077 -55.024216 39.531383 40.016656 -334.88458 0 64400 -334.88459 -334.88459 0.13890208 0.96652531 -0.98832325 0.43850419 -334.88459 0 64500 -334.88459 -334.88459 0.10375483 -0.071952564 0.40137274 -0.018155683 -334.88459 0 64600 -334.88459 -334.88459 0.0048826574 0.0031799684 -0.01485541 0.026323414 -334.88459 0 64639 -334.88459 -334.88459 -0.0017363811 8.1219824e-05 0.0038270777 -0.0091174407 -334.88459 0 Loop time of 9.52178 on 1 procs for 316 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 = -334.884579389 -334.884594266 -334.884594266 Force two-norm initial, final = 0.095 1.38304e-05 Force max component initial, final = 0.0656741 1.0882e-05 Final line search alpha, max atom move = 1 1.0882e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6984 | 8.6984 | 8.6984 | 0.0 | 91.35 Neigh | 0.090156 | 0.090156 | 0.090156 | 0.0 | 0.95 Comm | 0.17972 | 0.17972 | 0.17972 | 0.0 | 1.89 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.01 Other | | 0.5527 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45745 ave 45745 max 45745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45745 Ave neighs/atom = 394.353 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64639 -334.87811 -334.87811 8.0808668 -53.332501 38.140621 39.434481 -334.87811 0 64700 -334.87813 -334.87813 -1.1154513 -1.9743488 0.58768074 -1.9596859 -334.87813 0 64800 -334.87813 -334.87813 -0.31805343 0.024503635 -0.62123248 -0.35743143 -334.87813 0 64900 -334.87813 -334.87813 -0.13783388 -0.41914929 -0.11791512 0.12356276 -334.87813 0 65000 -334.87813 -334.87813 0.0055801729 0.070017234 -0.056366082 0.0030893668 -334.87813 0 65079 -334.87813 -334.87813 -2.5169282e-05 0.0011695165 -0.0011614282 -8.3596118e-05 -334.87813 0 Loop time of 13.1268 on 1 procs for 440 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 = -334.878114851 -334.878129232 -334.878129232 Force two-norm initial, final = 0.0924041 2.91927e-06 Force max component initial, final = 0.0636557 1.39597e-06 Final line search alpha, max atom move = 1 1.39597e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.256 | 12.256 | 12.256 | 0.0 | 93.36 Neigh | 0.091403 | 0.091403 | 0.091403 | 0.0 | 0.70 Comm | 0.21487 | 0.21487 | 0.21487 | 0.0 | 1.64 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.01 Other | | 0.5638 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45745 ave 45745 max 45745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45745 Ave neighs/atom = 394.353 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65079 -334.87177 -334.87177 7.952505 -51.566267 36.691898 38.731884 -334.87177 0 65100 -334.87178 -334.87178 0.50155573 1.3715791 -0.35562429 0.48871238 -334.87178 0 65200 -334.87178 -334.87178 0.17590827 0.017529608 0.27891634 0.23127885 -334.87178 0 65300 -334.87178 -334.87178 0.062030988 0.08920398 -0.0053313539 0.10222034 -334.87178 0 65400 -334.87178 -334.87178 0.070693352 0.052995057 0.12020927 0.038875728 -334.87178 0 65500 -334.87178 -334.87178 -0.0037843677 0.017741566 -0.007742417 -0.021352252 -334.87178 0 65600 -334.87178 -334.87178 2.4155473e-05 1.6564773e-05 2.2374076e-05 3.352757e-05 -334.87178 0 65631 -334.87178 -334.87178 -2.0886814e-06 -2.6679041e-06 -2.1278768e-06 -1.4702632e-06 -334.87178 0 Loop time of 16.3273 on 1 procs for 552 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 = -334.871767446 -334.871781208 -334.871781208 Force two-norm initial, final = 0.0896363 4.99195e-09 Force max component initial, final = 0.0615483 3.18453e-09 Final line search alpha, max atom move = 1 3.18453e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.177 | 15.177 | 15.177 | 0.0 | 92.96 Neigh | 0.090586 | 0.090586 | 0.090586 | 0.0 | 0.55 Comm | 0.24526 | 0.24526 | 0.24526 | 0.0 | 1.50 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.01 Other | | 0.8129 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45741 ave 45741 max 45741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45741 Ave neighs/atom = 394.319 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65631 -334.86556 -334.86556 7.7968356 -49.729764 35.223992 37.896278 -334.86556 0 65700 -334.86557 -334.86557 -0.14292282 0.30256154 0.44978673 -1.1811167 -334.86557 0 65800 -334.86557 -334.86557 0.12570763 0.87523541 0.59538117 -1.0934937 -334.86557 0 65900 -334.86557 -334.86557 0.023931949 0.22749236 0.018914989 -0.1746115 -334.86557 0 66000 -334.86557 -334.86557 -0.0091628443 0.0076786235 -0.026666962 -0.0085001941 -334.86557 0 66100 -334.86557 -334.86557 0.00014758753 0.00029845878 -1.3043664e-05 0.00015734746 -334.86557 0 66200 -334.86557 -334.86557 8.5790533e-07 7.6263502e-07 7.036657e-07 1.1074153e-06 -334.86557 0 66300 -334.86557 -334.86557 2.2698796e-09 -3.5189401e-08 2.3911888e-08 1.8087153e-08 -334.86557 0 66315 -334.86557 -334.86557 -1.2502886e-08 8.3825771e-09 -1.6218412e-08 -2.9672824e-08 -334.86557 0 Loop time of 20.1876 on 1 procs for 684 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 = -334.865557291 -334.865570369 -334.865570369 Force two-norm initial, final = 0.0867162 4.25638e-11 Force max component initial, final = 0.0593569 3.54167e-11 Final line search alpha, max atom move = 1 3.54167e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.791 | 18.791 | 18.791 | 0.0 | 93.08 Neigh | 0.076779 | 0.076779 | 0.076779 | 0.0 | 0.38 Comm | 0.37362 | 0.37362 | 0.37362 | 0.0 | 1.85 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.0017586 | 0.0017586 | 0.0017586 | 0.0 | 0.01 Other | | 0.9444 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45741 ave 45741 max 45741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45741 Ave neighs/atom = 394.319 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 : 66315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66315 -334.8595 -334.8595 7.6166544 -47.823278 33.73124 36.942001 -334.8595 0 66400 -334.85952 -334.85952 0.1966474 0.11796832 0.78290607 -0.3109322 -334.85952 0 66500 -334.85952 -334.85952 0.19141569 0.3297747 0.10208589 0.14238648 -334.85952 0 66600 -334.85952 -334.85952 0.053617435 0.075219889 0.022005794 0.063626621 -334.85952 0 66700 -334.85952 -334.85952 -0.00035655751 -0.00035111738 0.00037948998 -0.0010980451 -334.85952 0 66711 -334.85952 -334.85952 9.572852e-05 -1.3958588e-05 0.00013295271 0.00016819144 -334.85952 0 Loop time of 11.8371 on 1 procs for 396 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 = -334.859503614 -334.859515958 -334.859515958 Force two-norm initial, final = 0.0836488 2.35437e-06 Force max component initial, final = 0.057082 3.64773e-07 Final line search alpha, max atom move = 1 3.64773e-07 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.994 | 10.994 | 10.994 | 0.0 | 92.88 Neigh | 0.02944 | 0.02944 | 0.02944 | 0.0 | 0.25 Comm | 0.18905 | 0.18905 | 0.18905 | 0.0 | 1.60 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.01 Other | | 0.6234 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7457 ave 7457 max 7457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45725 ave 45725 max 45725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45725 Ave neighs/atom = 394.181 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66711 -334.85362 -334.85362 7.4132163 -45.851663 32.216496 35.874816 -334.85362 0 66800 -334.85364 -334.85364 -0.16962367 -0.48016026 -0.17081198 0.14210124 -334.85364 0 66900 -334.85364 -334.85364 -0.015866732 0.0028736949 -0.0036149679 -0.046858922 -334.85364 0 67000 -334.85364 -334.85364 -0.013825168 -0.013043801 -0.059688796 0.031257094 -334.85364 0 67100 -334.85364 -334.85364 -0.0042909528 -0.0048541753 -0.0043474259 -0.0036712573 -334.85364 0 67175 -334.85364 -334.85364 -1.3980529e-06 -1.3271479e-06 -1.3350477e-06 -1.5319632e-06 -334.85364 0 Loop time of 13.8813 on 1 procs for 464 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 = -334.853624715 -334.853636282 -334.853636282 Force two-norm initial, final = 0.0804422 3.29693e-09 Force max component initial, final = 0.0547292 1.82855e-09 Final line search alpha, max atom move = 1 1.82855e-09 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.984 | 12.984 | 12.984 | 0.0 | 93.54 Neigh | 0.0091012 | 0.0091012 | 0.0091012 | 0.0 | 0.07 Comm | 0.16257 | 0.16257 | 0.16257 | 0.0 | 1.17 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.021454 | 0.021454 | 0.021454 | 0.0 | 0.15 Other | | 0.7038 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7457 ave 7457 max 7457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45729 ave 45729 max 45729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45729 Ave neighs/atom = 394.216 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67175 -334.84794 -334.84794 7.187385 -43.818498 30.680874 34.699779 -334.84794 0 67200 -334.84795 -334.84795 2.8383347 4.1650887 4.4824793 -0.13256402 -334.84795 0 67300 -334.84795 -334.84795 -0.60307398 0.007295227 -1.2600698 -0.55644738 -334.84795 0 67400 -334.84795 -334.84795 -0.12076297 -0.08465233 -0.34436934 0.066732742 -334.84795 0 67500 -334.84795 -334.84795 -0.028316408 -0.018884723 -0.15080517 0.084740672 -334.84795 0 67600 -334.84795 -334.84795 0.00037961497 -0.014113465 0.013121082 0.0021312289 -334.84795 0 67688 -334.84795 -334.84795 9.9799672e-07 -8.1481804e-06 -6.7703016e-06 1.7912472e-05 -334.84795 0 Loop time of 15.3927 on 1 procs for 513 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 = -334.847937953 -334.847948711 -334.847948711 Force two-norm initial, final = 0.0771025 4.84992e-08 Force max component initial, final = 0.0523029 2.13805e-08 Final line search alpha, max atom move = 1 2.13805e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.019 | 14.019 | 14.019 | 0.0 | 91.08 Neigh | 0.13484 | 0.13484 | 0.13484 | 0.0 | 0.88 Comm | 0.17977 | 0.17977 | 0.17977 | 0.0 | 1.17 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.01 Other | | 1.058 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7457 ave 7457 max 7457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45729 ave 45729 max 45729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45729 Ave neighs/atom = 394.216 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 : 67688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67688 -334.84246 -334.84246 3.497664 -49.447787 28.90528 31.035499 -334.84246 0 67700 -334.84247 -334.84247 -0.36313155 -1.2483732 0.44704386 -0.28806532 -334.84247 0 67800 -334.84247 -334.84247 -0.0072453587 -0.071017163 0.038960866 0.01032022 -334.84247 0 67900 -334.84247 -334.84247 0.003179817 0.038069756 -0.0035002663 -0.025030039 -334.84247 0 67959 -334.84247 -334.84247 0.011302244 0.016336773 -0.0013731086 0.018943066 -334.84247 0 Loop time of 8.12502 on 1 procs for 271 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 = -334.842461494 -334.842471197 -334.842471197 Force two-norm initial, final = 0.0786346 3.00245e-05 Force max component initial, final = 0.0590228 2.26108e-05 Final line search alpha, max atom move = 1 2.26108e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5513 | 7.5513 | 7.5513 | 0.0 | 92.94 Neigh | 0.0060554 | 0.0060554 | 0.0060554 | 0.0 | 0.07 Comm | 0.17998 | 0.17998 | 0.17998 | 0.0 | 2.22 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.01 Other | | 0.387 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7457 ave 7457 max 7457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45737 ave 45737 max 45737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45737 Ave neighs/atom = 394.284 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 : 67959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67959 -334.83722 -334.83722 6.632996 -39.679467 27.551524 32.026931 -334.83722 0 68000 -334.83723 -334.83723 2.07871 -3.3352745 5.3750607 4.1963438 -334.83723 0 68100 -334.83723 -334.83723 0.12768813 0.070590016 0.019675875 0.29279851 -334.83723 0 68200 -334.83723 -334.83723 0.0097646617 0.044983962 -0.038704112 0.023014135 -334.83723 0 68300 -334.83723 -334.83723 0.0028775433 0.006964121 0.0041718249 -0.0025033159 -334.83723 0 68400 -334.83723 -334.83723 3.3102764e-07 2.2867925e-06 -1.116357e-06 -1.773526e-07 -334.83723 0 68496 -334.83723 -334.83723 -1.9570564e-08 -2.5620271e-08 -1.9391515e-07 1.6082373e-07 -334.83723 0 Loop time of 16.0243 on 1 procs for 537 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 = -334.837224904 -334.837233981 -334.837233981 Force two-norm initial, final = 0.0701139 3.03589e-10 Force max component initial, final = 0.0473632 2.31462e-10 Final line search alpha, max atom move = 1 2.31462e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.905 | 14.905 | 14.905 | 0.0 | 93.02 Neigh | 0.0060174 | 0.0060174 | 0.0060174 | 0.0 | 0.04 Comm | 0.22462 | 0.22462 | 0.22462 | 0.0 | 1.40 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.01 Other | | 0.8868 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7457 ave 7457 max 7457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45737 ave 45737 max 45737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45737 Ave neighs/atom = 394.284 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68496 -334.83223 -334.83223 2.8934988 -40.496186 23.97577 25.200913 -334.83223 0 68500 -334.83223 -334.83223 -1.3905154 -27.04481 7.4973576 15.375906 -334.83223 0 68600 -334.83224 -334.83224 -0.21056963 -0.1544503 -0.20753256 -0.26972604 -334.83224 0 68700 -334.83224 -334.83224 0.013160178 0.004375732 0.033837135 0.0012676666 -334.83224 0 68766 -334.83224 -334.83224 -0.037873542 -0.085473619 -0.0058781021 -0.022268905 -334.83224 0 Loop time of 8.03184 on 1 procs for 270 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 = -334.83222888 -334.832236315 -334.832236315 Force two-norm initial, final = 0.0645893 0.000107137 Force max component initial, final = 0.0483385 0.00010203 Final line search alpha, max atom move = 1 0.00010203 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5492 | 7.5492 | 7.5492 | 0.0 | 93.99 Neigh | 0.023842 | 0.023842 | 0.023842 | 0.0 | 0.30 Comm | 0.085674 | 0.085674 | 0.085674 | 0.0 | 1.07 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.01 Other | | 0.3724 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45737 ave 45737 max 45737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45737 Ave neighs/atom = 394.284 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 : 68766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68766 -334.8275 -334.8275 2.4972499 -38.365625 22.332346 23.525028 -334.8275 0 68800 -334.82751 -334.82751 1.3246845 0.82289773 1.6154376 1.5357183 -334.82751 0 68900 -334.82751 -334.82751 -0.037843947 -0.050644995 -0.058342864 -0.0045439816 -334.82751 0 69000 -334.82751 -334.82751 0.011134113 0.0058161769 0.010396122 0.017190041 -334.82751 0 69099 -334.82751 -334.82751 -0.023650889 -0.024045804 -0.037629397 -0.0092774663 -334.82751 0 Loop time of 9.88312 on 1 procs for 333 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 = -334.827502858 -334.827509402 -334.827509402 Force two-norm initial, final = 0.0608549 5.53519e-05 Force max component initial, final = 0.0457955 4.4916e-05 Final line search alpha, max atom move = 1 4.4916e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3951 | 9.3951 | 9.3951 | 0.0 | 95.06 Neigh | 0.0060611 | 0.0060611 | 0.0060611 | 0.0 | 0.06 Comm | 0.12692 | 0.12692 | 0.12692 | 0.0 | 1.28 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.01 Other | | 0.3542 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45729 ave 45729 max 45729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45729 Ave neighs/atom = 394.216 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 : 69099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69099 -334.82304 -334.82304 3.9005643 -33.460798 22.668956 22.493535 -334.82304 0 69100 -334.82305 -334.82305 -4.6041118 -3.2096326 -0.084832042 -10.517871 -334.82305 0 69200 -334.82305 -334.82305 0.37250157 0.082601264 0.34728754 0.68761589 -334.82305 0 69300 -334.82305 -334.82305 -0.0079406387 0.056780078 0.03332017 -0.11392216 -334.82305 0 69400 -334.82305 -334.82305 0.0017370505 0.0075048294 -0.011100875 0.0088071971 -334.82305 0 69500 -334.82305 -334.82305 -2.5961026e-06 -0.00011126858 0.0001126581 -9.1778287e-06 -334.82305 0 69600 -334.82305 -334.82305 -1.5650274e-07 2.9856016e-08 -3.7115741e-07 -1.2820682e-07 -334.82305 0 69621 -334.82305 -334.82305 2.7528493e-07 5.2594061e-07 3.5262431e-07 -5.2710142e-08 -334.82305 0 Loop time of 15.1518 on 1 procs for 522 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 = -334.823044786 -334.823050805 -334.823050805 Force two-norm initial, final = 0.0560236 7.68817e-10 Force max component initial, final = 0.039941 6.27818e-10 Final line search alpha, max atom move = 1 6.27818e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.131 | 14.131 | 14.131 | 0.0 | 93.26 Neigh | 0.051096 | 0.051096 | 0.051096 | 0.0 | 0.34 Comm | 0.27649 | 0.27649 | 0.27649 | 0.0 | 1.82 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.01 Other | | 0.6922 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45729 ave 45729 max 45729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45729 Ave neighs/atom = 394.216 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 : 69621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69621 -334.81886 -334.81886 5.3046516 -30.687474 21.078118 25.523311 -334.81886 0 69700 -334.81887 -334.81887 -0.12270008 -0.56237942 -0.69592635 0.89020553 -334.81887 0 69800 -334.81887 -334.81887 0.00036669234 -0.011065848 0.034624159 -0.022458233 -334.81887 0 69900 -334.81887 -334.81887 0.00010226071 -0.0049829463 0.0046560816 0.00063364683 -334.81887 0 70000 -334.81887 -334.81887 2.4608273e-07 -4.2949996e-06 -2.7697071e-06 7.8029549e-06 -334.81887 0 70100 -334.81887 -334.81887 -3.8518537e-09 -2.2234424e-09 -4.3953825e-09 -4.9367363e-09 -334.81887 0 70200 -334.81887 -334.81887 -4.3627572e-09 6.5521571e-09 -3.0390755e-09 -1.6601353e-08 -334.81887 0 70242 -334.81887 -334.81887 8.2506123e-10 1.042989e-08 -6.5982078e-09 -1.3564989e-09 -334.81887 0 Loop time of 17.5257 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 = -334.818864798 -334.818870527 -334.818870527 Force two-norm initial, final = 0.0546451 1.50406e-11 Force max component initial, final = 0.0366308 1.24503e-11 Final line search alpha, max atom move = 1 1.24503e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.583 | 16.583 | 16.583 | 0.0 | 94.62 Neigh | 0.006078 | 0.006078 | 0.006078 | 0.0 | 0.03 Comm | 0.23102 | 0.23102 | 0.23102 | 0.0 | 1.32 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.01 Other | | 0.7045 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45721 ave 45721 max 45721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45721 Ave neighs/atom = 394.147 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70242 -334.81498 -334.81498 1.488002 -34.54464 15.869583 23.139063 -334.81498 0 70300 -334.81499 -334.81499 0.20528937 -0.018475115 0.33594666 0.29839657 -334.81499 0 70400 -334.81499 -334.81499 0.0017137761 0.057563817 -0.02869261 -0.023729878 -334.81499 0 70500 -334.81499 -334.81499 0.00050028477 -2.8763744e-05 -0.002149513 0.0036791311 -334.81499 0 70536 -334.81499 -334.81499 -2.953027e-05 -9.5002602e-05 -0.00010864929 0.00011506108 -334.81499 0 Loop time of 8.23657 on 1 procs for 294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.814983465 -334.81498836 -334.81498836 Force two-norm initial, final = 0.0537674 2.50567e-07 Force max component initial, final = 0.0412353 1.37344e-07 Final line search alpha, max atom move = 1 1.37344e-07 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6417 | 7.6417 | 7.6417 | 0.0 | 92.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21977 | 0.21977 | 0.21977 | 0.0 | 2.67 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.01 Other | | 0.3743 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45737 ave 45737 max 45737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45737 Ave neighs/atom = 394.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70536 -334.81141 -334.81141 1.0953178 -33.726319 17.502396 19.509876 -334.81141 0 70600 -334.81141 -334.81141 0.9050681 0.55959296 1.8940258 0.26158552 -334.81141 0 70700 -334.81141 -334.81141 0.101479 0.02238712 0.25826853 0.023781364 -334.81141 0 70800 -334.81141 -334.81141 -0.09613299 -0.14529968 -0.075982985 -0.067116302 -334.81141 0 70900 -334.81141 -334.81141 -0.0055332829 0.083486988 -0.080654709 -0.019432128 -334.81141 0 71000 -334.81141 -334.81141 -6.227476e-06 -0.00010762462 8.4219815e-05 4.722373e-06 -334.81141 0 71100 -334.81141 -334.81141 -5.9933108e-09 2.5134255e-10 -9.9782012e-09 -8.2530736e-09 -334.81141 0 71156 -334.81141 -334.81141 2.2137028e-08 6.4180475e-08 2.9313575e-08 -2.7082966e-08 -334.81141 0 Loop time of 17.512 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 = -334.811410431 -334.811414406 -334.811414406 Force two-norm initial, final = 0.0515497 9.75593e-11 Force max component initial, final = 0.0402585 7.66134e-11 Final line search alpha, max atom move = 1 7.66134e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.388 | 16.388 | 16.388 | 0.0 | 93.58 Neigh | 0.002985 | 0.002985 | 0.002985 | 0.0 | 0.02 Comm | 0.19032 | 0.19032 | 0.19032 | 0.0 | 1.09 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.01 Other | | 0.9293 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45747 ave 45747 max 45747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45747 Ave neighs/atom = 394.371 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71156 -334.80816 -334.80816 4.1175038 -23.678075 16.058447 19.97214 -334.80816 0 71200 -334.80816 -334.80816 -0.11465449 0.19442019 -0.099380602 -0.43900306 -334.80816 0 71300 -334.80816 -334.80816 -0.13770808 0.03947009 -0.2612129 -0.19138144 -334.80816 0 71400 -334.80816 -334.80816 -0.00049993311 -0.0046564495 0.0026016086 0.00055504154 -334.80816 0 71500 -334.80816 -334.80816 -0.00014783709 5.1587075e-05 -0.00045840199 -3.6696367e-05 -334.80816 0 71502 -334.80816 -334.80816 -0.00010557968 -0.00098863843 0.00031749106 0.00035440833 -334.80816 0 Loop time of 9.76774 on 1 procs for 346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.808158366 -334.808161875 -334.808161875 Force two-norm initial, final = 0.0422592 1.37132e-06 Force max component initial, final = 0.0282642 1.18015e-06 Final line search alpha, max atom move = 1 1.18015e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0788 | 9.0788 | 9.0788 | 0.0 | 92.95 Neigh | 0.043756 | 0.043756 | 0.043756 | 0.0 | 0.45 Comm | 0.253 | 0.253 | 0.253 | 0.0 | 2.59 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.01 Other | | 0.3912 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45747 ave 45747 max 45747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45747 Ave neighs/atom = 394.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71502 -334.80523 -334.80523 -3.1676599 -32.174427 10.622263 12.049183 -334.80523 0 71600 -334.80523 -334.80523 -0.0097617287 -0.072431088 -0.098022806 0.14116871 -334.80523 0 71700 -334.80523 -334.80523 -0.054764448 -0.024777034 -0.069665387 -0.069850924 -334.80523 0 71800 -334.80523 -334.80523 0.014183243 0.005278409 -0.013571376 0.050842696 -334.80523 0 71900 -334.80523 -334.80523 -0.001684081 -0.029371915 -0.031602416 0.055922088 -334.80523 0 72000 -334.80523 -334.80523 -8.1149228e-07 -2.8116782e-05 -2.0719402e-05 4.6401707e-05 -334.80523 0 72050 -334.80523 -334.80523 -2.6973571e-07 -1.1591437e-07 -4.0859725e-07 -2.8469551e-07 -334.80523 0 Loop time of 15.4842 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 = -334.805230375 -334.805232997 -334.805232997 Force two-norm initial, final = 0.0433457 6.19481e-10 Force max component initial, final = 0.0384064 4.87731e-10 Final line search alpha, max atom move = 1 4.87731e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.384 | 14.384 | 14.384 | 0.0 | 92.90 Neigh | 0.039666 | 0.039666 | 0.039666 | 0.0 | 0.26 Comm | 0.15935 | 0.15935 | 0.15935 | 0.0 | 1.03 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.017464 | 0.017464 | 0.017464 | 0.0 | 0.11 Other | | 0.8832 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45747 ave 45747 max 45747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45747 Ave neighs/atom = 394.371 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72050 -334.80265 -334.80265 3.247438 -18.859356 12.648252 15.953417 -334.80265 0 72100 -334.80265 -334.80265 -0.75968159 -0.61650932 -1.2779648 -0.38457067 -334.80265 0 72200 -334.80265 -334.80265 -0.3610253 -0.71226293 -0.2086359 -0.16217708 -334.80265 0 72300 -334.80265 -334.80265 -0.19852582 -0.27779721 -0.097465466 -0.22031479 -334.80265 0 72400 -334.80265 -334.80265 -0.032845292 -0.036738171 -0.0060780789 -0.055719627 -334.80265 0 72500 -334.80265 -334.80265 -0.0029270183 -0.004131901 -0.0013319571 -0.0033171967 -334.80265 0 72600 -334.80265 -334.80265 -5.0068174e-05 -9.1323866e-05 -6.9892898e-05 1.1012241e-05 -334.80265 0 72700 -334.80265 -334.80265 -1.8343045e-07 -1.6149602e-07 -1.6481311e-07 -2.2398221e-07 -334.80265 0 72788 -334.80265 -334.80265 -3.7944397e-09 -4.8563671e-09 -1.4644723e-09 -5.0624797e-09 -334.80265 0 Loop time of 20.8866 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.802647297 -334.802649567 -334.802649567 Force two-norm initial, final = 0.0336251 1.03441e-11 Force max component initial, final = 0.0225122 6.04299e-12 Final line search alpha, max atom move = 1 6.04299e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.249 | 19.249 | 19.249 | 0.0 | 92.16 Neigh | 0.002923 | 0.002923 | 0.002923 | 0.0 | 0.01 Comm | 0.31834 | 0.31834 | 0.31834 | 0.0 | 1.52 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0016191 | 0.0016191 | 0.0016191 | 0.0 | 0.01 Other | | 1.315 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45747 ave 45747 max 45747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45747 Ave neighs/atom = 394.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72788 -334.80039 -334.80039 2.8422017 -16.355943 10.960983 13.921565 -334.80039 0 72800 -334.8004 -334.8004 1.3965948 -1.8783545 3.6803698 2.3877693 -334.8004 0 72900 -334.8004 -334.8004 0.083479344 0.12025872 0.099783078 0.030396234 -334.8004 0 73000 -334.8004 -334.8004 0.0084791236 -0.0067552621 0.015577712 0.016614921 -334.8004 0 73100 -334.8004 -334.8004 0.011046762 -0.0039742553 -0.013054115 0.050168656 -334.8004 0 73168 -334.8004 -334.8004 -0.00050498584 -0.00048054258 -0.000493829 -0.00054058594 -334.8004 0 Loop time of 10.7087 on 1 procs for 380 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.80039444 -334.800396186 -334.800396186 Force two-norm initial, final = 0.0292258 1.12071e-06 Force max component initial, final = 0.019524 6.45291e-07 Final line search alpha, max atom move = 1 6.45291e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.113 | 10.113 | 10.113 | 0.0 | 94.44 Neigh | 0.046704 | 0.046704 | 0.046704 | 0.0 | 0.44 Comm | 0.09285 | 0.09285 | 0.09285 | 0.0 | 0.87 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.01 Other | | 0.455 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45747 ave 45747 max 45747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45747 Ave neighs/atom = 394.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73168 -334.79848 -334.79848 2.4292908 -13.834436 9.2678733 11.854436 -334.79848 0 73200 -334.79848 -334.79848 -1.5348965 -3.024826 -0.63884136 -0.94102196 -334.79848 0 73300 -334.79848 -334.79848 0.10207144 0.15111714 0.11101886 0.044078333 -334.79848 0 73400 -334.79848 -334.79848 -0.020808998 -0.058038675 0.046592442 -0.050980761 -334.79848 0 73413 -334.79848 -334.79848 -0.00072156403 0.0069240174 0.0058948339 -0.014983543 -334.79848 0 Loop time of 6.9366 on 1 procs for 245 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.798477103 -334.798478391 -334.798478391 Force two-norm initial, final = 0.0247847 2.41612e-05 Force max component initial, final = 0.0165141 1.78857e-05 Final line search alpha, max atom move = 1 1.78857e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.569 | 6.569 | 6.569 | 0.0 | 94.70 Neigh | 0.04363 | 0.04363 | 0.04363 | 0.0 | 0.63 Comm | 0.081561 | 0.081561 | 0.081561 | 0.0 | 1.18 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.01 Other | | 0.2418 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45741 ave 45741 max 45741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45741 Ave neighs/atom = 394.319 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 : 73413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73413 -334.7969 -334.7969 2.010642 -11.289511 7.577242 9.7441952 -334.7969 0 73500 -334.7969 -334.7969 -0.019329507 0.0039062524 0.012612658 -0.074507431 -334.7969 0 73563 -334.7969 -334.7969 0.0021900302 0.018373564 -0.023236011 0.011432538 -334.7969 0 Loop time of 4.24929 on 1 procs for 150 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796899945 -334.796900847 -334.796900847 Force two-norm initial, final = 0.0202981 3.8782e-05 Force max component initial, final = 0.0134763 2.77368e-05 Final line search alpha, max atom move = 1 2.77368e-05 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0027 | 4.0027 | 4.0027 | 0.0 | 94.20 Neigh | 0.003026 | 0.003026 | 0.003026 | 0.0 | 0.07 Comm | 0.090069 | 0.090069 | 0.090069 | 0.0 | 2.12 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Other | | 0.1532 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45741 ave 45741 max 45741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45741 Ave neighs/atom = 394.319 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 : 73563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73563 -334.79567 -334.79567 1.5902258 -8.7279734 5.8475717 7.6510792 -334.79567 0 73600 -334.79567 -334.79567 -0.058635507 -0.22818052 0.69650815 -0.64423415 -334.79567 0 73700 -334.79567 -334.79567 0.016711099 -0.083877602 -0.0089485888 0.14295949 -334.79567 0 73800 -334.79567 -334.79567 -0.0064816594 -0.01144586 -0.0059054572 -0.0020936608 -334.79567 0 73848 -334.79567 -334.79567 0.0001827718 0.0035790764 0.0002666766 -0.0032974376 -334.79567 0 Loop time of 8.04637 on 1 procs for 285 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.795666763 -334.795667349 -334.795667349 Force two-norm initial, final = 0.0157928 6.03289e-06 Force max component initial, final = 0.0104186 4.2724e-06 Final line search alpha, max atom move = 1 4.2724e-06 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5079 | 7.5079 | 7.5079 | 0.0 | 93.31 Neigh | 0.0030088 | 0.0030088 | 0.0030088 | 0.0 | 0.04 Comm | 0.21934 | 0.21934 | 0.21934 | 0.0 | 2.73 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.01 Other | | 0.3154 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45749 ave 45749 max 45749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45749 Ave neighs/atom = 394.388 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73848 -334.79478 -334.79478 1.1611426 -6.1831613 4.1679583 5.4986306 -334.79478 0 73900 -334.79478 -334.79478 0.12613927 0.20919182 0.46203144 -0.29280544 -334.79478 0 74000 -334.79478 -334.79478 0.0069298023 0.0059377267 -0.012543757 0.027395437 -334.79478 0 74093 -334.79478 -334.79478 -0.00019764953 -0.00025261181 -4.2856204e-05 -0.00029748057 -334.79478 0 Loop time of 6.92201 on 1 procs for 245 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794780475 -334.794780826 -334.794780826 Force two-norm initial, final = 0.0112956 9.03122e-07 Force max component initial, final = 0.00738089 3.55104e-07 Final line search alpha, max atom move = 1 3.55104e-07 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3596 | 6.3596 | 6.3596 | 0.0 | 91.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13407 | 0.13407 | 0.13407 | 0.0 | 1.94 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.020848 | 0.020848 | 0.020848 | 0.0 | 0.30 Other | | 0.4074 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45761 ave 45761 max 45761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45761 Ave neighs/atom = 394.491 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 : 74093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74093 -334.79424 -334.79424 0.73106097 -3.6207858 2.4628048 3.3511639 -334.79424 0 74100 -334.79424 -334.79424 -2.322298 -2.0425754 -3.6998554 -1.2244632 -334.79424 0 74200 -334.79424 -334.79424 -0.15638202 -0.19687354 -0.16759824 -0.10467429 -334.79424 0 74265 -334.79424 -334.79424 0.0010640925 0.0011109988 0.0013659672 0.00071531158 -334.79424 0 Loop time of 4.88863 on 1 procs for 172 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794243153 -334.794243347 -334.794243347 Force two-norm initial, final = 0.00680587 2.81891e-06 Force max component initial, final = 0.00432217 1.63057e-06 Final line search alpha, max atom move = 1 1.63057e-06 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4006 | 4.4006 | 4.4006 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051159 | 0.051159 | 0.051159 | 0.0 | 1.05 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.020706 | 0.020706 | 0.020706 | 0.0 | 0.42 Other | | 0.4161 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74265 -334.79406 -334.79406 0.30112902 -1.0495795 0.7585229 1.1944437 -334.79406 0 74300 -334.79406 -334.79406 -1.4082804e-05 -0.013444239 0.0040651929 0.009336798 -334.79406 0 74400 -334.79406 -334.79406 -0.00085382499 -0.00061749112 -0.00049582081 -0.001448163 -334.79406 0 74500 -334.79406 -334.79406 1.6206784e-05 2.0650278e-05 1.5138209e-05 1.2831866e-05 -334.79406 0 74600 -334.79406 -334.79406 1.2715784e-07 -3.9187864e-06 2.9293689e-06 1.370891e-06 -334.79406 0 74618 -334.79406 -334.79406 -8.3268615e-09 4.0606039e-07 -2.6619794e-07 -1.6484304e-07 -334.79406 0 Loop time of 9.93394 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794056 -334.794056117 -334.794056117 Force two-norm initial, final = 0.00251245 6.18869e-10 Force max component initial, final = 0.00142582 4.84719e-10 Final line search alpha, max atom move = 1 4.84719e-10 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2466 | 9.2466 | 9.2466 | 0.0 | 93.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15959 | 0.15959 | 0.15959 | 0.0 | 1.61 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.01 Other | | 0.5268 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74618 -334.79422 -334.79422 -0.13149372 1.519852 -0.94852028 -0.9658129 -334.79422 0 74700 -334.79422 -334.79422 -0.029740877 -0.0921794 -0.080340076 0.083296844 -334.79422 0 74800 -334.79422 -334.79422 -0.014832098 0.016746439 0.0088264625 -0.070069194 -334.79422 0 74900 -334.79422 -334.79422 -0.003499782 -0.020023397 0.0042941711 0.0052298794 -334.79422 0 75000 -334.79422 -334.79422 6.2005246e-05 0.0021189967 0.00061034243 -0.0025433234 -334.79422 0 75029 -334.79422 -334.79422 -0.00010801633 0.00010142475 -0.00033221639 -9.3257344e-05 -334.79422 0 Loop time of 11.5444 on 1 procs for 411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794219363 -334.794219483 -334.794219483 Force two-norm initial, final = 0.00280687 5.88482e-07 Force max component initial, final = 0.00181426 3.96571e-07 Final line search alpha, max atom move = 1 3.96571e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.351 | 10.351 | 10.351 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2337 | 0.2337 | 0.2337 | 0.0 | 2.02 Output | 0.020469 | 0.020469 | 0.020469 | 0.0 | 0.18 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.01 Other | | 0.9387 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45743 ave 45743 max 45743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45743 Ave neighs/atom = 394.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75029 -334.79473 -334.79473 -0.56239663 4.0882501 -2.6536486 -3.1217914 -334.79473 0 75100 -334.79473 -334.79473 0.047422716 0.027162266 0.025881866 0.089224015 -334.79473 0 75200 -334.79473 -334.79473 0.065474781 0.00024418955 -0.027279552 0.22345971 -334.79473 0 75300 -334.79473 -334.79473 0.0065251394 -0.012996905 -0.0053485617 0.037920885 -334.79473 0 75400 -334.79473 -334.79473 0.0048907696 0.0014017653 0.023799184 -0.01052864 -334.79473 0 75486 -334.79473 -334.79473 1.961601e-06 -4.1751273e-05 3.9898072e-05 7.7380047e-06 -334.79473 0 Loop time of 12.8799 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794732729 -334.794732934 -334.794732934 Force two-norm initial, final = 0.00714051 7.02833e-08 Force max component initial, final = 0.00488019 4.98388e-08 Final line search alpha, max atom move = 1 4.98388e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.801 | 11.801 | 11.801 | 0.0 | 91.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25345 | 0.25345 | 0.25345 | 0.0 | 1.97 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.01 Other | | 0.8239 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45735 ave 45735 max 45735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45735 Ave neighs/atom = 394.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75486 -334.79561 -334.79561 -4.4661408 1.8697572 -4.5798337 -10.688346 -334.79561 0 75500 -334.79561 -334.79561 -0.091389345 -0.19459751 0.20715375 -0.28672428 -334.79561 0 75600 -334.79561 -334.79561 0.042729413 0.0028947904 0.057819596 0.067473853 -334.79561 0 75700 -334.79561 -334.79561 0.0042692766 -0.016577479 0.007393734 0.021991575 -334.79561 0 75800 -334.79561 -334.79561 0.00014442038 0.0001501834 0.00017287533 0.00011020241 -334.79561 0 75900 -334.79561 -334.79561 -9.3064035e-07 -7.79917e-07 -9.682627e-07 -1.0437413e-06 -334.79561 0 76000 -334.79561 -334.79561 -1.5710905e-08 -9.7169991e-09 -2.3430454e-08 -1.3985263e-08 -334.79561 0 76100 -334.79561 -334.79561 -1.2944676e-09 -6.7246189e-10 -2.6708224e-09 -5.401186e-10 -334.79561 0 76117 -334.79561 -334.79561 -1.9925052e-09 -1.1444844e-09 -1.0971971e-09 -3.735834e-09 -334.79561 0 Loop time of 17.6991 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 = -334.795607591 -334.79560817 -334.79560817 Force two-norm initial, final = 0.0143035 6.61344e-12 Force max component initial, final = 0.0127588 4.4595e-12 Final line search alpha, max atom move = 1 4.4595e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.425 | 16.425 | 16.425 | 0.0 | 92.80 Neigh | 0.0030029 | 0.0030029 | 0.0030029 | 0.0 | 0.02 Comm | 0.1915 | 0.1915 | 0.1915 | 0.0 | 1.08 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.01 Other | | 1.078 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45723 ave 45723 max 45723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45723 Ave neighs/atom = 394.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76117 -334.79683 -334.79683 -1.4585655 9.1631823 -6.0606351 -7.4782438 -334.79683 0 76200 -334.79683 -334.79683 -0.15255542 -0.14993154 -0.27369359 -0.03404114 -334.79683 0 76300 -334.79683 -334.79683 0.0067120803 0.0010435588 0.0086104124 0.01048227 -334.79683 0 76400 -334.79683 -334.79683 0.00015928387 0.00026270064 0.00042994447 -0.0002147935 -334.79683 0 76500 -334.79683 -334.79683 -8.4895751e-07 -0.00024277021 0.00027652379 -3.6300448e-05 -334.79683 0 76600 -334.79683 -334.79683 6.8872981e-08 9.0066623e-08 1.1261556e-07 3.9367588e-09 -334.79683 0 76700 -334.79683 -334.79683 -3.2412637e-09 2.2658917e-08 1.4245447e-08 -4.6628156e-08 -334.79683 0 76754 -334.79683 -334.79683 1.1578471e-08 -8.2269999e-10 3.6030674e-08 -4.7256018e-10 -334.79683 0 Loop time of 17.882 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 = -334.796830597 -334.79683121 -334.79683121 Force two-norm initial, final = 0.0161548 4.33755e-11 Force max component initial, final = 0.0109381 4.30101e-11 Final line search alpha, max atom move = 1 4.30101e-11 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.672 | 16.672 | 16.672 | 0.0 | 93.23 Neigh | 0.039709 | 0.039709 | 0.039709 | 0.0 | 0.22 Comm | 0.18336 | 0.18336 | 0.18336 | 0.0 | 1.03 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.021778 | 0.021778 | 0.021778 | 0.0 | 0.12 Other | | 0.9649 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45721 ave 45721 max 45721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45721 Ave neighs/atom = 394.147 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 : 76754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76754 -334.7984 -334.7984 -1.8808025 11.707333 -7.7579998 -9.591741 -334.7984 0 76800 -334.7984 -334.7984 0.04972898 0.16750699 0.18863569 -0.20695574 -334.7984 0 76900 -334.7984 -334.7984 -0.15527162 -0.049570738 -0.093944966 -0.32229915 -334.7984 0 77000 -334.7984 -334.7984 -0.031187035 -0.057236158 -0.027321897 -0.0090030511 -334.7984 0 77100 -334.7984 -334.7984 -0.0040229912 -0.009701764 -0.01798375 0.01561654 -334.7984 0 77134 -334.7984 -334.7984 -2.6233711e-05 0.00044356697 -0.00045003572 -7.2232379e-05 -334.7984 0 Loop time of 10.7511 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 = -334.798396932 -334.798397865 -334.798397865 Force two-norm initial, final = 0.0206442 1.43096e-06 Force max component initial, final = 0.0139751 5.3721e-07 Final line search alpha, max atom move = 1 5.3721e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.042 | 10.042 | 10.042 | 0.0 | 93.41 Neigh | 0.039892 | 0.039892 | 0.039892 | 0.0 | 0.37 Comm | 0.10943 | 0.10943 | 0.10943 | 0.0 | 1.02 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.01 Other | | 0.5583 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45729 ave 45729 max 45729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45729 Ave neighs/atom = 394.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77134 -334.8003 -334.8003 -2.2977986 14.237909 -9.4514631 -11.679841 -334.8003 0 77200 -334.8003 -334.8003 0.035017523 0.18006559 0.068717931 -0.14373095 -334.8003 0 77300 -334.8003 -334.8003 0.024812675 0.059272958 0.15770994 -0.14254488 -334.8003 0 77400 -334.8003 -334.8003 0.0012134194 0.0023959919 0.0024126996 -0.0011684332 -334.8003 0 77500 -334.8003 -334.8003 -3.9805942e-05 -0.00014122012 6.3458818e-05 -4.1656523e-05 -334.8003 0 77526 -334.8003 -334.8003 1.0103313e-06 7.2414424e-05 6.1667034e-05 -0.00013105046 -334.8003 0 Loop time of 11.1498 on 1 procs for 392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.800302852 -334.800304178 -334.800304178 Force two-norm initial, final = 0.0251066 1.96712e-07 Force max component initial, final = 0.0169958 1.56435e-07 Final line search alpha, max atom move = 1 1.56435e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.071 | 10.071 | 10.071 | 0.0 | 90.32 Neigh | 0.04279 | 0.04279 | 0.04279 | 0.0 | 0.38 Comm | 0.34274 | 0.34274 | 0.34274 | 0.0 | 3.07 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.01 Other | | 0.6926 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45729 ave 45729 max 45729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45729 Ave neighs/atom = 394.216 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 : 77526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77526 -334.80254 -334.80254 -2.7083446 16.75068 -11.138722 -13.736992 -334.80254 0 77600 -334.80255 -334.80255 -0.0018457997 0.68437345 -0.18846816 -0.50144268 -334.80255 0 77700 -334.80255 -334.80255 -0.0039730856 -0.081461934 0.011993041 0.057549636 -334.80255 0 77800 -334.80255 -334.80255 -9.2699438e-05 0.0076939847 0.0089560854 -0.016928168 -334.80255 0 77900 -334.80255 -334.80255 0.0008916325 0.00088639872 0.0008703343 0.00091816449 -334.80255 0 78000 -334.80255 -334.80255 -7.8039013e-07 -2.8972376e-06 -1.5733563e-06 2.1294235e-06 -334.80255 0 78100 -334.80255 -334.80255 5.4119526e-08 1.5793827e-07 1.0922616e-07 -1.0480585e-07 -334.80255 0 78150 -334.80255 -334.80255 2.1024361e-08 -5.0651068e-08 8.2635978e-08 3.1088173e-08 -334.80255 0 Loop time of 17.7142 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.802543532 -334.802545322 -334.802545322 Force two-norm initial, final = 0.0295311 1.23118e-10 Force max component initial, final = 0.0199952 9.86426e-11 Final line search alpha, max atom move = 1 9.86426e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.639 | 16.639 | 16.639 | 0.0 | 93.93 Neigh | 0.0091112 | 0.0091112 | 0.0091112 | 0.0 | 0.05 Comm | 0.31749 | 0.31749 | 0.31749 | 0.0 | 1.79 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0013444 | 0.0013444 | 0.0013444 | 0.0 | 0.01 Other | | 0.7466 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45729 ave 45729 max 45729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45729 Ave neighs/atom = 394.216 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78150 -334.80511 -334.80511 -3.1113889 19.24376 -12.820394 -15.757533 -334.80511 0 78200 -334.80512 -334.80512 -0.89847013 -0.95001343 0.18612302 -1.93152 -334.80512 0 78298 -334.80512 -334.80512 -0.03520668 -0.032911476 -0.041064726 -0.031643839 -334.80512 0 Loop time of 4.2166 on 1 procs for 148 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.805113276 -334.805115592 -334.805115592 Force two-norm initial, final = 0.0339118 8.89723e-05 Force max component initial, final = 0.0229711 4.90188e-05 Final line search alpha, max atom move = 1 4.90188e-05 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9433 | 3.9433 | 3.9433 | 0.0 | 93.52 Neigh | 0.049742 | 0.049742 | 0.049742 | 0.0 | 1.18 Comm | 0.033442 | 0.033442 | 0.033442 | 0.0 | 0.79 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Other | | 0.1898 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45729 ave 45729 max 45729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45729 Ave neighs/atom = 394.216 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78298 -334.80802 -334.80802 -0.1474021 27.789189 -11.059908 -17.171488 -334.80802 0 78300 -334.80802 -334.80802 -0.35931543 -1.775908 3.1978765 -2.4999148 -334.80802 0 78400 -334.80802 -334.80802 0.12806065 -0.70495932 0.94333102 0.14581025 -334.80802 0 78500 -334.80802 -334.80802 0.0054768449 0.055367934 -0.00097059274 -0.037966806 -334.80802 0 78600 -334.80802 -334.80802 -0.023443464 -0.031979688 -0.025514915 -0.012835788 -334.80802 0 78700 -334.80802 -334.80802 4.2847985e-05 -0.00060089789 0.00072452265 4.9191976e-06 -334.80802 0 78800 -334.80802 -334.80802 -4.8303286e-07 -3.9855716e-07 -5.2105348e-07 -5.2948794e-07 -334.80802 0 78900 -334.80802 -334.80802 1.6525333e-08 8.9073073e-09 1.3924994e-08 2.6743698e-08 -334.80802 0 78912 -334.80802 -334.80802 2.9057787e-10 -1.40977e-09 -2.0705888e-09 4.3520924e-09 -334.80802 0 Loop time of 17.2286 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 = -334.808020731 -334.80802355 -334.80802355 Force two-norm initial, final = 0.0416478 1.01794e-11 Force max component initial, final = 0.0331715 5.19508e-12 Final line search alpha, max atom move = 1 5.19508e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.891 | 15.891 | 15.891 | 0.0 | 92.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44206 | 0.44206 | 0.44206 | 0.0 | 2.57 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.01 Other | | 0.8938 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45737 ave 45737 max 45737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45737 Ave neighs/atom = 394.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78912 -334.81125 -334.81125 -0.50526252 31.774521 -15.996067 -17.294242 -334.81125 0 79000 -334.81125 -334.81125 0.0088681111 0.078375957 -0.0057797809 -0.045991843 -334.81125 0 79100 -334.81125 -334.81125 3.8266972e-05 0.00074744795 1.9199647e-06 -0.000634567 -334.81125 0 79200 -334.81125 -334.81125 2.8089401e-06 -3.2081651e-06 2.5057309e-05 -1.3422323e-05 -334.81125 0 79300 -334.81125 -334.81125 -1.1097898e-08 8.330395e-07 -7.0534285e-07 -1.6099034e-07 -334.81125 0 79312 -334.81125 -334.81125 -1.4541322e-08 -4.4878699e-07 -7.7950067e-07 1.1846637e-06 -334.81125 0 Loop time of 11.2244 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 = -334.811245938 -334.811249286 -334.811249286 Force two-norm initial, final = 0.0477336 1.78046e-09 Force max component initial, final = 0.0379287 1.41413e-09 Final line search alpha, max atom move = 1 1.41413e-09 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.511 | 10.511 | 10.511 | 0.0 | 93.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15926 | 0.15926 | 0.15926 | 0.0 | 1.42 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.01 Other | | 0.5536 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45729 ave 45729 max 45729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45729 Ave neighs/atom = 394.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79312 -334.81479 -334.81479 -4.3603515 26.388686 -17.874028 -21.595712 -334.81479 0 79400 -334.8148 -334.8148 0.01559294 0.028068076 0.014989404 0.0037213404 -334.8148 0 79500 -334.8148 -334.8148 -0.0038084024 -0.0087531765 -0.002529916 -0.00014211461 -334.8148 0 79600 -334.8148 -334.8148 -6.0032547e-05 -3.425941e-05 -0.00017111617 2.5277937e-05 -334.8148 0 79700 -334.8148 -334.8148 3.2912926e-07 2.4023019e-06 1.730895e-06 -3.1458091e-06 -334.8148 0 79772 -334.8148 -334.8148 -1.2920841e-07 -1.7236191e-07 3.4059373e-08 -2.4932269e-07 -334.8148 0 Loop time of 13.0481 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 = -334.814792499 -334.814796758 -334.814796758 Force two-norm initial, final = 0.0466307 3.64676e-10 Force max component initial, final = 0.0314997 2.97614e-10 Final line search alpha, max atom move = 1 2.97614e-10 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.133 | 12.133 | 12.133 | 0.0 | 92.99 Neigh | 0.011891 | 0.011891 | 0.011891 | 0.0 | 0.09 Comm | 0.27948 | 0.27948 | 0.27948 | 0.0 | 2.14 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.01 Other | | 0.6224 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45729 ave 45729 max 45729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45729 Ave neighs/atom = 394.216 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 : 79772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79772 -334.81864 -334.81864 -1.3082925 34.910899 -16.021608 -22.814169 -334.81864 0 79800 -334.81865 -334.81865 1.7419314 0.39766666 3.0088312 1.8192963 -334.81865 0 79900 -334.81865 -334.81865 0.063530539 0.081210638 0.31098325 -0.20160227 -334.81865 0 80000 -334.81865 -334.81865 -0.11549377 -0.12946227 -0.031617342 -0.1854017 -334.81865 0 80100 -334.81865 -334.81865 -0.032266539 -0.014442515 -0.084212698 0.0018555969 -334.81865 0 80135 -334.81865 -334.81865 0.0071531592 0.03398664 0.01007682 -0.022603983 -334.81865 0 Loop time of 10.2736 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 = -334.818644976 -334.81864992 -334.81864992 Force two-norm initial, final = 0.053981 5.04423e-05 Force max component initial, final = 0.0416723 4.05677e-05 Final line search alpha, max atom move = 1 4.05677e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3404 | 9.3404 | 9.3404 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18486 | 0.18486 | 0.18486 | 0.0 | 1.80 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.01 Other | | 0.7473 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45721 ave 45721 max 45721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45721 Ave neighs/atom = 394.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80135 -334.82279 -334.82279 -5.1064086 31.082661 -21.200542 -25.201344 -334.82279 0 80200 -334.8228 -334.8228 -0.061702192 -1.2711245 2.5096487 -1.4236307 -334.8228 0 80300 -334.8228 -334.8228 0.0095036573 0.01473408 0.010623102 0.0031537899 -334.8228 0 80400 -334.8228 -334.8228 -0.0026047467 -0.0035701086 -0.0024034532 -0.0018406784 -334.8228 0 80414 -334.8228 -334.8228 5.100118e-05 0.00033768889 0.0002521315 -0.00043681684 -334.8228 0 Loop time of 7.97263 on 1 procs for 279 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.822791138 -334.822796916 -334.822796916 Force two-norm initial, final = 0.0548284 1.20338e-06 Force max component initial, final = 0.0371025 5.21421e-07 Final line search alpha, max atom move = 1 5.21421e-07 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2118 | 7.2118 | 7.2118 | 0.0 | 90.46 Neigh | 0.086816 | 0.086816 | 0.086816 | 0.0 | 1.09 Comm | 0.18708 | 0.18708 | 0.18708 | 0.0 | 2.35 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.01 Other | | 0.4861 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45721 ave 45721 max 45721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45721 Ave neighs/atom = 394.147 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80414 -334.82721 -334.82721 -3.732399 33.78591 -22.832482 -22.150626 -334.82721 0 80500 -334.82722 -334.82722 0.26513355 0.2630622 0.19209623 0.34024222 -334.82722 0 80600 -334.82722 -334.82722 -0.036031186 0.0020671636 -0.036897631 -0.073263089 -334.82722 0 80700 -334.82722 -334.82722 0.0058421871 0.00070947207 0.0012058099 0.015611279 -334.82722 0 80791 -334.82722 -334.82722 -1.4767595e-07 5.1903253e-06 -1.403076e-05 8.3974071e-06 -334.82722 0 Loop time of 10.702 on 1 procs for 377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.82721483 -334.82722091 -334.82722091 Force two-norm initial, final = 0.0562112 7.35979e-08 Force max component initial, final = 0.040329 1.67483e-08 Final line search alpha, max atom move = 1 1.67483e-08 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.984 | 9.984 | 9.984 | 0.0 | 93.29 Neigh | 0.049874 | 0.049874 | 0.049874 | 0.0 | 0.47 Comm | 0.17073 | 0.17073 | 0.17073 | 0.0 | 1.60 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.01 Other | | 0.4964 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7449 ave 7449 max 7449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45731 ave 45731 max 45731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45731 Ave neighs/atom = 394.233 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 : 80791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80791 -334.83192 -334.83192 1.0656314 41.586657 -20.494816 -17.894947 -334.83192 0 80800 -334.83192 -334.83192 2.0020749 2.523688 5.0611415 -1.5786047 -334.83192 0 80900 -334.83192 -334.83192 0.069271398 0.035901623 0.10318083 0.068731737 -334.83192 0 81000 -334.83192 -334.83192 0.00010790394 0.00081178699 -0.00038462681 -0.00010344834 -334.83192 0 81089 -334.83192 -334.83192 0.00023821741 1.7146476e-05 0.00027440658 0.00042309917 -334.83192 0 Loop time of 8.43976 on 1 procs for 298 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.831915662 -334.83192177 -334.83192177 Force two-norm initial, final = 0.0601707 6.77605e-07 Force max component initial, final = 0.0496402 5.05042e-07 Final line search alpha, max atom move = 1 5.05042e-07 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0024 | 8.0024 | 8.0024 | 0.0 | 94.82 Neigh | 0.03973 | 0.03973 | 0.03973 | 0.0 | 0.47 Comm | 0.082181 | 0.082181 | 0.082181 | 0.0 | 0.97 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.00 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.01 Other | | 0.3147 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7449 ave 7449 max 7449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45731 ave 45731 max 45731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45731 Ave neighs/atom = 394.233 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81089 -334.83687 -334.83687 -6.1322407 37.80574 -26.065159 -30.137303 -334.83687 0 81100 -334.83688 -334.83688 -0.65078376 -0.37484932 -1.4204118 -0.15709019 -334.83688 0 81200 -334.83688 -334.83688 -0.021704101 0.030255607 -0.054709594 -0.040658316 -334.83688 0 81300 -334.83688 -334.83688 -0.0068709379 -0.004654284 -0.0044929326 -0.011465597 -334.83688 0 81400 -334.83688 -334.83688 -0.00016340933 0.00044650575 0.00017539515 -0.0011121289 -334.83688 0 81423 -334.83688 -334.83688 0.00017686405 0.00031387977 -0.00037731266 0.00059402506 -334.83688 0 Loop time of 9.43338 on 1 procs for 334 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.836872807 -334.836881068 -334.836881068 Force two-norm initial, final = 0.0664634 9.33979e-07 Force max component initial, final = 0.0451271 7.0907e-07 Final line search alpha, max atom move = 1 7.0907e-07 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8686 | 8.8686 | 8.8686 | 0.0 | 94.01 Neigh | 0.0090141 | 0.0090141 | 0.0090141 | 0.0 | 0.10 Comm | 0.10559 | 0.10559 | 0.10559 | 0.0 | 1.12 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.021099 | 0.021099 | 0.021099 | 0.0 | 0.22 Other | | 0.4289 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7449 ave 7449 max 7449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45715 ave 45715 max 45715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45715 Ave neighs/atom = 394.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81423 -334.84207 -334.84207 -2.9896852 47.660662 -27.424076 -29.205641 -334.84207 0 81500 -334.84208 -334.84208 -0.011293651 -0.039586841 0.60666815 -0.60096226 -334.84208 0 81600 -334.84208 -334.84208 -0.1425331 -0.11572382 -0.23763702 -0.074238463 -334.84208 0 81700 -334.84208 -334.84208 0.13092448 0.03575831 0.18205581 0.17495932 -334.84208 0 81800 -334.84208 -334.84208 0.0017239308 0.0040149348 0.0027866911 -0.0016298335 -334.84208 0 81900 -334.84208 -334.84208 0.00059338202 0.00018610528 0.00033482768 0.0012592131 -334.84208 0 82000 -334.84208 -334.84208 -6.4552647e-08 -1.019363e-06 4.1033574e-07 4.1536936e-07 -334.84208 0 82100 -334.84208 -334.84208 -2.2622685e-09 4.9698994e-08 -6.2916659e-08 6.4308589e-09 -334.84208 0 82128 -334.84208 -334.84208 1.5858989e-09 -1.8474085e-09 -8.80206e-10 7.4853111e-09 -334.84208 0 Loop time of 19.742 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 = -334.842072564 -334.842081462 -334.842081462 Force two-norm initial, final = 0.075164 1.24142e-11 Force max component initial, final = 0.0568901 8.93496e-12 Final line search alpha, max atom move = 1 8.93496e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.491 | 18.491 | 18.491 | 0.0 | 93.66 Neigh | 0.0059083 | 0.0059083 | 0.0059083 | 0.0 | 0.03 Comm | 0.28285 | 0.28285 | 0.28285 | 0.0 | 1.43 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.017772 | 0.017772 | 0.017772 | 0.0 | 0.09 Other | | 0.9441 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7449 ave 7449 max 7449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45699 ave 45699 max 45699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45699 Ave neighs/atom = 393.957 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 : 82128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82128 -334.84751 -334.84751 -6.7282387 41.991322 -29.20485 -32.971189 -334.84751 0 82200 -334.84752 -334.84752 -0.66211079 -0.99343088 -0.099831089 -0.8930704 -334.84752 0 82300 -334.84752 -334.84752 -0.12612767 0.14975446 -0.26304508 -0.26509239 -334.84752 0 82400 -334.84752 -334.84752 -0.076159663 0.077912222 -0.16010436 -0.14628685 -334.84752 0 82500 -334.84752 -334.84752 -0.014846514 0.021631721 0.02627948 -0.092450744 -334.84752 0 82600 -334.84752 -334.84752 -9.0936147e-05 -9.9011809e-05 -9.6601764e-05 -7.7194867e-05 -334.84752 0 82645 -334.84752 -334.84752 2.1029938e-07 2.8478101e-07 1.2315831e-07 2.2295882e-07 -334.84752 0 Loop time of 14.6021 on 1 procs for 517 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.847506769 -334.847516711 -334.847516711 Force two-norm initial, final = 0.0736086 2.46551e-09 Force max component initial, final = 0.0501226 5.66457e-10 Final line search alpha, max atom move = 1 5.66457e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.717 | 13.717 | 13.717 | 0.0 | 93.94 Neigh | 0.049659 | 0.049659 | 0.049659 | 0.0 | 0.34 Comm | 0.28794 | 0.28794 | 0.28794 | 0.0 | 1.97 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.01 Other | | 0.5464 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45683 ave 45683 max 45683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45683 Ave neighs/atom = 393.819 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82645 -334.85315 -334.85315 -6.970215 44.06051 -30.747479 -34.223676 -334.85315 0 82700 -334.85316 -334.85316 0.75104807 1.0735608 0.18765336 0.99193002 -334.85316 0 82800 -334.85316 -334.85316 0.088651955 -0.0062698921 0.065136234 0.20708952 -334.85316 0 82900 -334.85316 -334.85316 0.00063262759 0.0086033406 -0.00099599437 -0.0057094634 -334.85316 0 83000 -334.85316 -334.85316 1.6503708e-06 1.6253648e-06 1.3490179e-06 1.9767298e-06 -334.85316 0 83100 -334.85316 -334.85316 9.1643875e-09 6.8566906e-09 1.0878907e-08 9.7575649e-09 -334.85316 0 83200 -334.85316 -334.85316 -1.0859375e-08 -1.6415148e-08 -1.2079716e-08 -4.0832605e-09 -334.85316 0 83273 -334.85316 -334.85316 6.4521091e-10 -2.2644321e-09 -1.2335205e-09 5.4335853e-09 -334.85316 0 Loop time of 17.7402 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 = -334.853147141 -334.853157903 -334.853157903 Force two-norm initial, final = 0.0770358 7.45511e-12 Force max component initial, final = 0.052592 6.48578e-12 Final line search alpha, max atom move = 1 6.48578e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.317 | 16.317 | 16.317 | 0.0 | 91.97 Neigh | 0.049648 | 0.049648 | 0.049648 | 0.0 | 0.28 Comm | 0.52863 | 0.52863 | 0.52863 | 0.0 | 2.98 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.017597 | 0.017597 | 0.017597 | 0.0 | 0.10 Other | | 0.8276 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7450 ave 7450 max 7450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45677 ave 45677 max 45677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45677 Ave neighs/atom = 393.767 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83273 -334.85899 -334.85899 -3.7794195 50.151482 -31.39652 -30.09322 -334.85899 0 83300 -334.859 -334.859 -0.096804656 -0.53943091 -0.62960148 0.87861842 -334.859 0 83400 -334.859 -334.859 0.29207418 0.07188109 0.4402257 0.36411575 -334.859 0 83500 -334.859 -334.859 0.0099825833 0.012733186 0.007760306 0.0094542579 -334.859 0 83600 -334.859 -334.859 7.7452421e-05 8.3227231e-05 -6.6971005e-05 0.00021610104 -334.859 0 83622 -334.859 -334.859 3.249553e-05 7.4516773e-05 7.4682698e-06 1.5501547e-05 -334.859 0 Loop time of 9.8748 on 1 procs for 349 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.858985967 -334.858996709 -334.858996709 Force two-norm initial, final = 0.0802109 1.32221e-07 Force max component initial, final = 0.0598618 8.89404e-08 Final line search alpha, max atom move = 1 8.89404e-08 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3102 | 9.3102 | 9.3102 | 0.0 | 94.28 Neigh | 0.049541 | 0.049541 | 0.049541 | 0.0 | 0.50 Comm | 0.15156 | 0.15156 | 0.15156 | 0.0 | 1.53 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.021088 | 0.021088 | 0.021088 | 0.0 | 0.21 Other | | 0.3422 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7450 ave 7450 max 7450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45685 ave 45685 max 45685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45685 Ave neighs/atom = 393.836 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 : 83622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83622 -334.865 -334.865 -7.4259314 47.978935 -33.777587 -36.479142 -334.865 0 83700 -334.86501 -334.86501 0.64622631 0.35146724 1.4439083 0.14330336 -334.86501 0 83800 -334.86501 -334.86501 0.44545435 0.13830711 0.63617162 0.56188431 -334.86501 0 83900 -334.86501 -334.86501 -0.23682691 -0.3457584 -0.055327357 -0.30939497 -334.86501 0 84000 -334.86501 -334.86501 0.018378755 -0.021934697 0.11115317 -0.034082211 -334.86501 0 84100 -334.86501 -334.86501 0.0028827024 0.0016553442 0.0032348716 0.0037578915 -334.86501 0 84200 -334.86501 -334.86501 0.00058042048 0.00030351279 -0.00021274742 0.0016504961 -334.86501 0 84300 -334.86501 -334.86501 5.1975176e-06 3.3450251e-05 -1.1463634e-05 -6.394064e-06 -334.86501 0 84400 -334.86501 -334.86501 -1.5223742e-08 -1.1188291e-08 7.117533e-09 -4.1600467e-08 -334.86501 0 84500 -334.86501 -334.86501 -4.4557516e-09 -2.8137382e-09 3.3096627e-09 -1.3863179e-08 -334.86501 0 84503 -334.86501 -334.86501 1.9728041e-09 1.4223955e-09 2.181863e-10 4.2778306e-09 -334.86501 0 Loop time of 24.8359 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 = -334.864998628 -334.86501096 -334.86501096 Force two-norm initial, final = 0.0835128 7.29673e-12 Force max component initial, final = 0.0572683 5.10614e-12 Final line search alpha, max atom move = 1 5.10614e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.055 | 23.055 | 23.055 | 0.0 | 92.83 Neigh | 0.045758 | 0.045758 | 0.045758 | 0.0 | 0.18 Comm | 0.38769 | 0.38769 | 0.38769 | 0.0 | 1.56 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0018549 | 0.0018549 | 0.0018549 | 0.0 | 0.01 Other | | 1.345 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7450 ave 7450 max 7450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45685 ave 45685 max 45685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45685 Ave neighs/atom = 393.836 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84503 -334.87117 -334.87117 -11.056542 48.403174 -38.807654 -42.765147 -334.87117 0 84600 -334.87119 -334.87119 0.378222 0.20532021 0.51164189 0.41770391 -334.87119 0 84700 -334.87119 -334.87119 -0.0031458031 0.002672697 -0.0027129468 -0.0093971594 -334.87119 0 84800 -334.87119 -334.87119 3.5166503e-05 5.9770302e-05 0.00011419282 -6.8463608e-05 -334.87119 0 84877 -334.87119 -334.87119 4.541805e-05 5.231797e-05 3.5340922e-05 4.8595259e-05 -334.87119 0 Loop time of 10.5581 on 1 procs for 374 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.871171543 -334.871186075 -334.871186075 Force two-norm initial, final = 0.0910016 9.55415e-08 Force max component initial, final = 0.0577741 6.24431e-08 Final line search alpha, max atom move = 1 6.24431e-08 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8322 | 9.8322 | 9.8322 | 0.0 | 93.13 Neigh | 0.088464 | 0.088464 | 0.088464 | 0.0 | 0.84 Comm | 0.14994 | 0.14994 | 0.14994 | 0.0 | 1.42 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.00 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.01 Other | | 0.4865 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7450 ave 7450 max 7450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45685 ave 45685 max 45685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45685 Ave neighs/atom = 393.836 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 : 84877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84877 -334.87748 -334.87748 -7.7748473 51.687353 -36.74851 -38.263384 -334.87748 0 84900 -334.87749 -334.87749 -1.5980737 -4.0069242 -0.11340307 -0.6738937 -334.87749 0 85000 -334.8775 -334.8775 -0.035135279 0.03411389 -0.19678626 0.057266531 -334.8775 0 85100 -334.8775 -334.8775 0.0032699132 0.0025036563 0.0028833748 0.0044227086 -334.8775 0 85200 -334.8775 -334.8775 0.00061888806 0.00045044736 0.0011978201 0.00020839669 -334.8775 0 85224 -334.8775 -334.8775 0.00013781564 0.00021151877 0.00014574277 5.6185387e-05 -334.8775 0 Loop time of 9.81201 on 1 procs for 347 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.877482763 -334.877496501 -334.877496501 Force two-norm initial, final = 0.0894791 4.18992e-07 Force max component initial, final = 0.0616932 2.52451e-07 Final line search alpha, max atom move = 1 2.52451e-07 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9065 | 8.9065 | 8.9065 | 0.0 | 90.77 Neigh | 0.067772 | 0.067772 | 0.067772 | 0.0 | 0.69 Comm | 0.34318 | 0.34318 | 0.34318 | 0.0 | 3.50 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0416 | 0.0416 | 0.0416 | 0.0 | 0.42 Other | | 0.4528 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45697 ave 45697 max 45697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45697 Ave neighs/atom = 393.94 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85224 -334.88391 -334.88391 -7.8992753 53.429254 -38.179492 -38.947588 -334.88391 0 85300 -334.88392 -334.88392 -1.3534385 -1.1695868 -2.7907699 -0.099958685 -334.88392 0 85400 -334.88392 -334.88392 -0.070314574 0.012872037 0.092039254 -0.31585501 -334.88392 0 85500 -334.88392 -334.88392 -0.022601324 0.014271554 -0.061065884 -0.021009643 -334.88392 0 85550 -334.88392 -334.88392 -0.0091678459 0.0060574683 -0.03176597 -0.0017950356 -334.88392 0 Loop time of 9.22129 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 = -334.883906099 -334.883920445 -334.883920445 Force two-norm initial, final = 0.0922081 4.32368e-05 Force max component initial, final = 0.0637716 3.79158e-05 Final line search alpha, max atom move = 1 3.79158e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5007 | 8.5007 | 8.5007 | 0.0 | 92.19 Neigh | 0.045662 | 0.045662 | 0.045662 | 0.0 | 0.50 Comm | 0.16997 | 0.16997 | 0.16997 | 0.0 | 1.84 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.01 Other | | 0.5042 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45705 ave 45705 max 45705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45705 Ave neighs/atom = 394.009 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 : 85550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85550 -334.89042 -334.89042 -8.0063121 55.100419 -39.615458 -39.503898 -334.89042 0 85600 -334.89044 -334.89044 2.0661393 1.6568113 1.5058787 3.035728 -334.89044 0 85700 -334.89044 -334.89044 0.29516051 1.7241797 0.11477631 -0.9534745 -334.89044 0 85800 -334.89044 -334.89044 0.35576829 0.31246204 0.38940669 0.36543614 -334.89044 0 85900 -334.89044 -334.89044 0.015579292 0.086125907 -0.017673464 -0.021714569 -334.89044 0 86000 -334.89044 -334.89044 6.1719826e-05 4.2835967e-05 3.996733e-05 0.00010235618 -334.89044 0 86100 -334.89044 -334.89044 1.3413694e-06 1.8651853e-06 1.1386762e-06 1.0202466e-06 -334.89044 0 86153 -334.89044 -334.89044 -2.810141e-08 -3.6610187e-08 -2.6924376e-08 -2.0769668e-08 -334.89044 0 Loop time of 17.1019 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 = -334.890421739 -334.890436649 -334.890436649 Force two-norm initial, final = 0.0948044 6.8466e-11 Force max component initial, final = 0.0657656 4.36937e-11 Final line search alpha, max atom move = 1 4.36937e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.672 | 15.672 | 15.672 | 0.0 | 91.64 Neigh | 0.049691 | 0.049691 | 0.049691 | 0.0 | 0.29 Comm | 0.27075 | 0.27075 | 0.27075 | 0.0 | 1.58 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.01 Other | | 1.108 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45705 ave 45705 max 45705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45705 Ave neighs/atom = 394.009 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 : 86153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86153 -334.89703 -334.89703 -2.9714949 58.651173 -37.017391 -30.548267 -334.89703 0 86200 -334.89704 -334.89704 -0.15698192 0.41452506 -1.5967751 0.71130429 -334.89704 0 86300 -334.89704 -334.89704 0.00087849154 0.35642001 0.18930612 -0.54309066 -334.89704 0 86400 -334.89704 -334.89704 0.083051019 0.23263907 0.21742073 -0.20090674 -334.89704 0 86500 -334.89704 -334.89704 0.093563355 0.017587756 -0.04347585 0.30657816 -334.89704 0 86600 -334.89704 -334.89704 -0.0068877568 0.039217476 -0.017886094 -0.041994652 -334.89704 0 86610 -334.89704 -334.89704 -0.01931294 -0.044012614 -0.0028632631 -0.011062945 -334.89704 0 Loop time of 12.9518 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.897028843 -334.897042617 -334.897042617 Force two-norm initial, final = 0.0915763 6.81776e-05 Force max component initial, final = 0.0700028 5.25281e-05 Final line search alpha, max atom move = 1 5.25281e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.84 | 11.84 | 11.84 | 0.0 | 91.42 Neigh | 0.049901 | 0.049901 | 0.049901 | 0.0 | 0.39 Comm | 0.27556 | 0.27556 | 0.27556 | 0.0 | 2.13 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.01 Other | | 0.7849 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45705 ave 45705 max 45705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45705 Ave neighs/atom = 394.009 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 : 86610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86610 -334.90369 -334.90369 -8.2165959 58.032366 -42.339326 -40.342827 -334.90369 0 86700 -334.90371 -334.90371 0.23998888 0.2001502 0.052708871 0.46710757 -334.90371 0 86800 -334.90371 -334.90371 0.031106007 0.12334793 0.0070204307 -0.037050342 -334.90371 0 86822 -334.90371 -334.90371 -0.01943865 -0.055162757 0.017007329 -0.020160523 -334.90371 0 Loop time of 6.09287 on 1 procs for 212 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.903689546 -334.903705405 -334.903705405 Force two-norm initial, final = 0.099407 9.26489e-05 Force max component initial, final = 0.0692639 6.58343e-05 Final line search alpha, max atom move = 1 6.58343e-05 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4591 | 5.4591 | 5.4591 | 0.0 | 89.60 Neigh | 0.071253 | 0.071253 | 0.071253 | 0.0 | 1.17 Comm | 0.16551 | 0.16551 | 0.16551 | 0.0 | 2.72 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.01 Other | | 0.3964 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45729 ave 45729 max 45729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45729 Ave neighs/atom = 394.216 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 : 86822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86822 -334.91038 -334.91038 -8.2313502 59.443694 -43.643096 -40.494648 -334.91038 0 86900 -334.91039 -334.91039 -0.78976786 0.36388994 -1.5489199 -1.1842736 -334.91039 0 87000 -334.91039 -334.91039 -0.35801814 -0.52977148 -0.096584794 -0.44769815 -334.91039 0 87100 -334.91039 -334.91039 0.14020515 0.12511495 0.056206891 0.23929361 -334.91039 0 87200 -334.91039 -334.91039 0.00013911427 0.00010181697 4.0022494e-05 0.00027550334 -334.91039 0 87300 -334.91039 -334.91039 5.4691741e-06 6.1641616e-06 5.6669636e-06 4.5763972e-06 -334.91039 0 87343 -334.91039 -334.91039 5.1541482e-08 3.2742245e-08 3.8140603e-08 8.3741597e-08 -334.91039 0 Loop time of 14.5665 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 = -334.910377034 -334.910393053 -334.910393053 Force two-norm initial, final = 0.101473 1.22728e-10 Force max component initial, final = 0.0709473 9.99489e-11 Final line search alpha, max atom move = 1 9.99489e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.545 | 13.545 | 13.545 | 0.0 | 92.99 Neigh | 0.045597 | 0.045597 | 0.045597 | 0.0 | 0.31 Comm | 0.17729 | 0.17729 | 0.17729 | 0.0 | 1.22 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.01 Other | | 0.7971 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45729 ave 45729 max 45729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45729 Ave neighs/atom = 394.216 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 : 87343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87343 -334.91708 -334.91708 -11.667045 51.223209 -45.162152 -41.062193 -334.91708 0 87400 -334.91709 -334.91709 0.88535883 -0.3028989 1.1001078 1.8588676 -334.91709 0 87500 -334.91709 -334.91709 0.67041517 -0.038673091 1.7953132 0.25460535 -334.91709 0 87600 -334.9171 -334.9171 -0.28838538 -0.22632933 -1.1351285 0.49630174 -334.9171 0 87700 -334.9171 -334.9171 -0.052341399 0.60916801 -0.13843611 -0.62775609 -334.9171 0 87800 -334.9171 -334.9171 0.10166869 0.10096623 0.20883377 -0.0047939157 -334.9171 0 87900 -334.9171 -334.9171 0.0018507678 0.18155309 -0.0046023787 -0.1713984 -334.9171 0 88000 -334.9171 -334.9171 -0.054579325 -0.068438335 -0.047784518 -0.047515124 -334.9171 0 88034 -334.9171 -334.9171 -0.0011352625 -0.0079949817 -0.0025337464 0.0071229407 -334.9171 0 Loop time of 19.5796 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 = -334.917075384 -334.917095271 -334.917095271 Force two-norm initial, final = 0.0962553 1.85108e-05 Force max component initial, final = 0.0611353 9.5413e-06 Final line search alpha, max atom move = 1 9.5413e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.181 | 18.181 | 18.181 | 0.0 | 92.86 Neigh | 0.13621 | 0.13621 | 0.13621 | 0.0 | 0.70 Comm | 0.44984 | 0.44984 | 0.44984 | 0.0 | 2.30 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.021794 | 0.021794 | 0.021794 | 0.0 | 0.11 Other | | 0.7902 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45737 ave 45737 max 45737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45737 Ave neighs/atom = 394.284 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 : 88034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88034 -334.92376 -334.92376 -8.210258 61.93712 -46.232474 -40.335421 -334.92376 0 88100 -334.92378 -334.92378 -1.7017635 -0.41310112 -1.4230454 -3.2691438 -334.92378 0 88200 -334.92378 -334.92378 0.41795913 0.59946904 0.73551594 -0.081107603 -334.92378 0 88300 -334.92378 -334.92378 0.20550295 0.25413099 0.24144224 0.12093563 -334.92378 0 88400 -334.92378 -334.92378 -0.016363206 -0.0097113064 -0.015279169 -0.024099142 -334.92378 0 88500 -334.92378 -334.92378 -0.0094382302 -0.012912559 -0.0085210869 -0.0068810449 -334.92378 0 88600 -334.92378 -334.92378 -0.00070634281 -0.00026069787 -0.0013169197 -0.00054141084 -334.92378 0 88700 -334.92378 -334.92378 -0.00010006798 -0.00020917181 -2.1681198e-05 -6.9350925e-05 -334.92378 0 88767 -334.92378 -334.92378 -3.7636614e-06 -3.8572287e-06 -3.7478939e-06 -3.6858615e-06 -334.92378 0 Loop time of 20.6533 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.923764664 -334.923781017 -334.923781017 Force two-norm initial, final = 0.105068 9.31966e-09 Force max component initial, final = 0.0739203 4.60318e-09 Final line search alpha, max atom move = 1 4.60318e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.292 | 19.292 | 19.292 | 0.0 | 93.41 Neigh | 0.02556 | 0.02556 | 0.02556 | 0.0 | 0.12 Comm | 0.30583 | 0.30583 | 0.30583 | 0.0 | 1.48 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0015225 | 0.0015225 | 0.0015225 | 0.0 | 0.01 Other | | 1.028 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45737 ave 45737 max 45737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45737 Ave neighs/atom = 394.284 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 : 88767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88767 -334.93042 -334.93042 -9.9042094 61.114033 -50.106179 -40.720483 -334.93042 0 88800 -334.93043 -334.93043 -0.47558575 -2.1455663 1.8579351 -1.1391261 -334.93043 0 88900 -334.93043 -334.93043 -0.25215774 -0.64591537 -0.22348727 0.1129294 -334.93043 0 89000 -334.93043 -334.93043 0.15509689 0.32646955 0.039991012 0.098830116 -334.93043 0 89100 -334.93043 -334.93043 -0.057567518 -0.082355375 -0.037143398 -0.053203781 -334.93043 0 89200 -334.93043 -334.93043 -0.0013770832 -0.0020683204 -0.00039817128 -0.001664758 -334.93043 0 89202 -334.93043 -334.93043 0.0092560564 0.022793211 -0.00027617559 0.005251134 -334.93043 0 Loop time of 12.3181 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 = -334.930417408 -334.930434512 -334.930434512 Force two-norm initial, final = 0.107084 2.80217e-05 Force max component initial, final = 0.0729371 2.72007e-05 Final line search alpha, max atom move = 1 2.72007e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.663 | 11.663 | 11.663 | 0.0 | 94.68 Neigh | 0.07943 | 0.07943 | 0.07943 | 0.0 | 0.64 Comm | 0.15941 | 0.15941 | 0.15941 | 0.0 | 1.29 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.01 Other | | 0.415 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45737 ave 45737 max 45737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45737 Ave neighs/atom = 394.284 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 : 89202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89202 -334.93701 -334.93701 -11.558816 54.547677 -48.881196 -40.34293 -334.93701 0 89300 -334.93703 -334.93703 -0.55761111 0.73865747 -2.0486506 -0.36284024 -334.93703 0 89400 -334.93703 -334.93703 -0.20007694 -0.19375134 -0.10711108 -0.29936842 -334.93703 0 89500 -334.93703 -334.93703 0.075254723 0.062481327 0.02885216 0.13443068 -334.93703 0 89600 -334.93703 -334.93703 0.0057828826 -0.0012719807 0.021389502 -0.0027688739 -334.93703 0 89700 -334.93703 -334.93703 0.00054337638 0.00024316246 0.00057413619 0.00081283049 -334.93703 0 89800 -334.93703 -334.93703 1.4586335e-05 -6.0318362e-05 0.00011625561 -1.2178244e-05 -334.93703 0 89900 -334.93703 -334.93703 -2.2146482e-05 -3.6730651e-05 -4.7870977e-06 -2.4921696e-05 -334.93703 0 89941 -334.93703 -334.93703 6.1974951e-08 -4.8668643e-06 5.2958631e-06 -2.4307392e-07 -334.93703 0 Loop time of 20.8767 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 = -334.93701265 -334.937028691 -334.937028691 Force two-norm initial, final = 0.100854 8.66371e-09 Force max component initial, final = 0.0650993 6.32047e-09 Final line search alpha, max atom move = 1 6.32047e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.125 | 19.125 | 19.125 | 0.0 | 91.61 Neigh | 0.071629 | 0.071629 | 0.071629 | 0.0 | 0.34 Comm | 0.53876 | 0.53876 | 0.53876 | 0.0 | 2.58 Output | 0.016645 | 0.016645 | 0.016645 | 0.0 | 0.08 Modify | 0.0015304 | 0.0015304 | 0.0015304 | 0.0 | 0.01 Other | | 1.123 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45737 ave 45737 max 45737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45737 Ave neighs/atom = 394.284 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89941 -334.94353 -334.94353 -9.7762765 60.774108 -49.794238 -40.3087 -334.94353 0 90000 -334.94354 -334.94354 0.13447681 -2.3073809 1.5154982 1.1953131 -334.94354 0 90100 -334.94354 -334.94354 0.037663262 0.044108978 -0.23344344 0.30232425 -334.94354 0 90200 -334.94354 -334.94354 0.031766543 0.11431119 -0.048761649 0.029750088 -334.94354 0 90300 -334.94354 -334.94354 0.0054008408 0.03830582 0.008515307 -0.030618604 -334.94354 0 90319 -334.94354 -334.94354 -0.0016751644 -0.0027810598 -0.00062425687 -0.0016201765 -334.94354 0 Loop time of 10.7857 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.943525679 -334.943541888 -334.943541888 Force two-norm initial, final = 0.106344 1.07332e-05 Force max component initial, final = 0.072529 3.31873e-06 Final line search alpha, max atom move = 1 3.31873e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9034 | 9.9034 | 9.9034 | 0.0 | 91.82 Neigh | 0.095855 | 0.095855 | 0.095855 | 0.0 | 0.89 Comm | 0.22802 | 0.22802 | 0.22802 | 0.0 | 2.11 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.021197 | 0.021197 | 0.021197 | 0.0 | 0.20 Other | | 0.537 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45713 ave 45713 max 45713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45713 Ave neighs/atom = 394.078 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 : 90319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90319 -334.9499 -334.9499 -7.874688 65.559753 -50.882096 -38.301721 -334.9499 0 90400 -334.94992 -334.94992 -2.363654 -3.6682354 0.044202551 -3.4669293 -334.94992 0 90500 -334.94992 -334.94992 -0.03753918 0.019172317 -0.039624557 -0.092165301 -334.94992 0 90600 -334.94992 -334.94992 0.035924257 0.044030772 0.043195378 0.020546622 -334.94992 0 90700 -334.94992 -334.94992 -2.7176145e-05 0.0011236047 -0.0015284448 0.0003233117 -334.94992 0 90779 -334.94992 -334.94992 8.433194e-05 3.3565538e-06 -9.707882e-05 0.00034671809 -334.94992 0 Loop time of 13.0511 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 = -334.94990319 -334.949918921 -334.949918921 Force two-norm initial, final = 0.109955 4.35185e-07 Force max component initial, final = 0.0782393 4.13781e-07 Final line search alpha, max atom move = 1 4.13781e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.271 | 12.271 | 12.271 | 0.0 | 94.02 Neigh | 0.086414 | 0.086414 | 0.086414 | 0.0 | 0.66 Comm | 0.21784 | 0.21784 | 0.21784 | 0.0 | 1.67 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.01 Other | | 0.475 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45713 ave 45713 max 45713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45713 Ave neighs/atom = 394.078 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 : 90779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90779 -334.95612 -334.95612 -7.6525351 66.262333 -51.920849 -37.299089 -334.95612 0 90800 -334.95613 -334.95613 -1.6880192 3.0611888 -0.39777618 -7.7274701 -334.95613 0 90900 -334.95613 -334.95613 1.0025649 1.2134448 1.3033913 0.49085852 -334.95613 0 91000 -334.95613 -334.95613 0.13830368 -0.27483889 0.045413425 0.64433652 -334.95613 0 91100 -334.95613 -334.95613 -0.031765361 -0.023448701 0.14895749 -0.22080487 -334.95613 0 91200 -334.95613 -334.95613 -0.031837927 -0.010881768 -0.033375129 -0.051256883 -334.95613 0 91300 -334.95613 -334.95613 -0.0063851855 -0.0094957222 -0.0086501054 -0.001009729 -334.95613 0 91331 -334.95613 -334.95613 0.011631756 0.01594942 0.012131706 0.0068141405 -334.95613 0 Loop time of 15.673 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 = -334.956115147 -334.95613477 -334.95613477 Force two-norm initial, final = 0.110709 3.15971e-05 Force max component initial, final = 0.0790769 1.90322e-05 Final line search alpha, max atom move = 1 1.90322e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.503 | 14.503 | 14.503 | 0.0 | 92.54 Neigh | 0.12806 | 0.12806 | 0.12806 | 0.0 | 0.82 Comm | 0.38481 | 0.38481 | 0.38481 | 0.0 | 2.46 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.01 Other | | 0.6555 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45721 ave 45721 max 45721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45721 Ave neighs/atom = 394.147 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91331 -334.96215 -334.96215 -3.9809254 71.331774 -49.447639 -33.826912 -334.96215 0 91400 -334.96217 -334.96217 1.8853803 2.228027 0.38672645 3.0413874 -334.96217 0 91500 -334.96217 -334.96217 0.35475937 0.54916551 0.34361675 0.17149586 -334.96217 0 91600 -334.96217 -334.96217 0.24507291 0.33641972 0.087876496 0.3109225 -334.96217 0 91700 -334.96217 -334.96217 -0.11021598 -0.07015007 -0.15506013 -0.10543773 -334.96217 0 91800 -334.96217 -334.96217 -0.00099281588 -0.00049487521 -0.0045304596 0.0020468871 -334.96217 0 91900 -334.96217 -334.96217 1.2533562e-06 -5.099386e-06 -8.6246705e-06 1.7484125e-05 -334.96217 0 92000 -334.96217 -334.96217 -1.4807891e-07 -5.6864221e-07 -1.4122947e-08 1.3852842e-07 -334.96217 0 92035 -334.96217 -334.96217 1.1020756e-08 -6.6491835e-08 1.3133984e-07 -3.1785732e-08 -334.96217 0 Loop time of 19.8575 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.962151931 -334.962166194 -334.962166194 Force two-norm initial, final = 0.111916 1.86154e-10 Force max component initial, final = 0.0851247 1.56743e-10 Final line search alpha, max atom move = 1 1.56743e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.316 | 18.316 | 18.316 | 0.0 | 92.24 Neigh | 0.073121 | 0.073121 | 0.073121 | 0.0 | 0.37 Comm | 0.46645 | 0.46645 | 0.46645 | 0.0 | 2.35 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0014877 | 0.0014877 | 0.0014877 | 0.0 | 0.01 Other | | 1 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45713 ave 45713 max 45713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45713 Ave neighs/atom = 394.078 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 : 92035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92035 -334.96796 -334.96796 -7.153128 67.324438 -53.942015 -34.841807 -334.96796 0 92100 -334.96798 -334.96798 -0.38894723 -1.5063232 1.0200187 -0.68053715 -334.96798 0 92200 -334.96798 -334.96798 0.03023811 0.1463566 0.049927153 -0.10556943 -334.96798 0 92300 -334.96798 -334.96798 0.021044858 0.12427533 -0.07624238 0.015101627 -334.96798 0 92400 -334.96798 -334.96798 0.0016570092 0.012530293 -0.010675131 0.0031158656 -334.96798 0 92446 -334.96798 -334.96798 0.0094687345 0.020251647 -0.0013533793 0.0095079355 -334.96798 0 Loop time of 11.6106 on 1 procs for 411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.96796352 -334.967977705 -334.967977705 Force two-norm initial, final = 0.111748 2.68651e-05 Force max component initial, final = 0.0803421 2.41656e-05 Final line search alpha, max atom move = 1 2.41656e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.768 | 10.768 | 10.768 | 0.0 | 92.74 Neigh | 0.045807 | 0.045807 | 0.045807 | 0.0 | 0.39 Comm | 0.14943 | 0.14943 | 0.14943 | 0.0 | 1.29 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.021205 | 0.021205 | 0.021205 | 0.0 | 0.18 Other | | 0.6264 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45753 ave 45753 max 45753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45753 Ave neighs/atom = 394.422 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 : 92446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92446 -334.97352 -334.97352 -6.8126225 67.691939 -54.83639 -33.293416 -334.97352 0 92500 -334.97353 -334.97353 -1.4410096 0.66293931 -3.4178674 -1.5681008 -334.97353 0 92600 -334.97353 -334.97353 -0.044906061 -0.050185436 0.0042896017 -0.088822349 -334.97353 0 92700 -334.97353 -334.97353 0.0013493443 0.010103828 0.041619717 -0.047675512 -334.97353 0 92800 -334.97353 -334.97353 -6.5391221e-06 0.00046618156 -0.00051086017 2.5061249e-05 -334.97353 0 92900 -334.97353 -334.97353 2.2336425e-08 -3.3599489e-08 5.9326315e-08 4.128245e-08 -334.97353 0 92904 -334.97353 -334.97353 -1.6489559e-09 2.3528734e-09 -7.8381527e-11 -7.2213597e-09 -334.97353 0 Loop time of 12.9003 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.97351973 -334.973533216 -334.973533216 Force two-norm initial, final = 0.111952 6.09725e-11 Force max component initial, final = 0.0807799 1.77531e-11 Final line search alpha, max atom move = 1 1.77531e-11 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.109 | 12.109 | 12.109 | 0.0 | 93.86 Neigh | 0.046746 | 0.046746 | 0.046746 | 0.0 | 0.36 Comm | 0.15187 | 0.15187 | 0.15187 | 0.0 | 1.18 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.037678 | 0.037678 | 0.037678 | 0.0 | 0.29 Other | | 0.5552 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45969 ave 45969 max 45969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45969 Ave neighs/atom = 396.284 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 : 92904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92904 -334.9788 -334.9788 -16.787724 65.812778 -56.337575 -59.838374 -334.9788 0 93000 -334.97881 -334.97881 -1.182556 -0.52021228 -1.7626671 -1.2647886 -334.97881 0 93100 -334.97882 -334.97882 -0.018688295 -0.0048945711 -0.03222325 -0.018947063 -334.97882 0 93200 -334.97882 -334.97882 -0.017367964 0.023634439 0.014343843 -0.090082173 -334.97882 0 93300 -334.97882 -334.97882 -0.10002758 -0.084720297 -0.065214908 -0.15014752 -334.97882 0 93362 -334.97882 -334.97882 -0.00021932651 0.00034207838 -0.00101349 1.3432066e-05 -334.97882 0 Loop time of 12.9859 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.978795372 -334.97881504 -334.97881504 Force two-norm initial, final = 0.126226 1.37615e-06 Force max component initial, final = 0.0785367 1.20947e-06 Final line search alpha, max atom move = 1 1.20947e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.014 | 12.014 | 12.014 | 0.0 | 92.52 Neigh | 0.095295 | 0.095295 | 0.095295 | 0.0 | 0.73 Comm | 0.21822 | 0.21822 | 0.21822 | 0.0 | 1.68 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.021362 | 0.021362 | 0.021362 | 0.0 | 0.16 Other | | 0.6367 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45977 ave 45977 max 45977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45977 Ave neighs/atom = 396.353 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93362 -334.98377 -334.98377 -6.0987357 68.063325 -56.512845 -29.846687 -334.98377 0 93400 -334.98379 -334.98379 -1.1677013 -1.9313461 -0.52238617 -1.0493717 -334.98379 0 93500 -334.98379 -334.98379 -0.011778105 0.18233963 -0.072209065 -0.14546488 -334.98379 0 93600 -334.98379 -334.98379 -0.07415555 0.096608425 -0.10115571 -0.21791937 -334.98379 0 93700 -334.98379 -334.98379 -0.10296921 -0.077856241 -0.026044019 -0.20500736 -334.98379 0 93792 -334.98379 -334.98379 -0.0010696675 -4.5047268e-06 -0.0032543587 4.9861035e-05 -334.98379 0 Loop time of 12.2137 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 = -334.983773936 -334.983785854 -334.983785854 Force two-norm initial, final = 0.111944 6.11205e-06 Force max component initial, final = 0.0812206 3.88364e-06 Final line search alpha, max atom move = 1 3.88364e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.295 | 11.295 | 11.295 | 0.0 | 92.48 Neigh | 0.090918 | 0.090918 | 0.090918 | 0.0 | 0.74 Comm | 0.24006 | 0.24006 | 0.24006 | 0.0 | 1.97 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.01 Other | | 0.5864 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45977 ave 45977 max 45977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45977 Ave neighs/atom = 396.353 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 : 93792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93792 -334.9884 -334.9884 -9.1037921 62.998239 -57.24571 -33.063905 -334.9884 0 93800 -334.98841 -334.98841 -1.1618223 -3.6746663 0.35337277 -0.16417334 -334.98841 0 93900 -334.98841 -334.98841 -0.011844166 0.061629537 0.15219258 -0.24935462 -334.98841 0 94000 -334.98841 -334.98841 0.11670837 0.15329941 0.19373761 0.0030880886 -334.98841 0 94100 -334.98841 -334.98841 0.014984329 0.021737959 0.0084181933 0.014796836 -334.98841 0 94192 -334.98841 -334.98841 -0.00015255283 -0.00019770404 -5.6006052e-05 -0.00020394841 -334.98841 0 Loop time of 11.4006 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 = -334.988399715 -334.988411574 -334.988411574 Force two-norm initial, final = 0.109461 2.12549e-06 Force max component initial, final = 0.0751757 3.95508e-07 Final line search alpha, max atom move = 1 3.95508e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.33 | 10.33 | 10.33 | 0.0 | 90.61 Neigh | 0.13387 | 0.13387 | 0.13387 | 0.0 | 1.17 Comm | 0.25413 | 0.25413 | 0.25413 | 0.0 | 2.23 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.01 Other | | 0.6812 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45996 ave 45996 max 45996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45996 Ave neighs/atom = 396.517 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 : 94192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94192 -334.99266 -334.99266 -5.216465 67.837117 -57.926243 -25.560268 -334.99266 0 94200 -334.99267 -334.99267 -1.3031562 -4.6406029 0.82325978 -0.092125543 -334.99267 0 94300 -334.99267 -334.99267 0.083993578 0.38076262 -0.1449645 0.016182613 -334.99267 0 94400 -334.99267 -334.99267 -0.018679047 -0.056419247 0.056909764 -0.056527659 -334.99267 0 94500 -334.99267 -334.99267 -0.0014225953 -0.00011015291 -0.0034778417 -0.00067979126 -334.99267 0 94600 -334.99267 -334.99267 -8.7914126e-06 2.885202e-05 -4.6976533e-05 -8.2497246e-06 -334.99267 0 94640 -334.99267 -334.99267 1.1980799e-07 1.2371038e-07 1.3225791e-07 1.0345569e-07 -334.99267 0 Loop time of 12.6375 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 = -334.992658311 -334.992668473 -334.992668473 Force two-norm initial, final = 0.111126 2.71852e-10 Force max component initial, final = 0.080949 1.57829e-10 Final line search alpha, max atom move = 1 1.57829e-10 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.763 | 11.763 | 11.763 | 0.0 | 93.08 Neigh | 0.046781 | 0.046781 | 0.046781 | 0.0 | 0.37 Comm | 0.23682 | 0.23682 | 0.23682 | 0.0 | 1.87 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.01 Other | | 0.5894 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45991 ave 45991 max 45991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45991 Ave neighs/atom = 396.474 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 : 94640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94640 -334.99651 -334.99651 -1.2825835 71.966178 -55.045589 -20.768339 -334.99651 0 94700 -334.99652 -334.99652 -0.27319222 -0.22890605 -0.33902711 -0.2516435 -334.99652 0 94800 -334.99652 -334.99652 -0.010966245 0.03617881 0.0014509594 -0.070528504 -334.99652 0 94900 -334.99652 -334.99652 -0.038462364 -0.04980289 -0.033638303 -0.0319459 -334.99652 0 95000 -334.99652 -334.99652 -0.0064239121 -0.0073708739 -0.0088920885 -0.0030087738 -334.99652 0 95100 -334.99652 -334.99652 2.5999139e-08 5.3065753e-08 5.8673258e-08 -3.3741594e-08 -334.99652 0 95163 -334.99652 -334.99652 -7.9107618e-09 3.2529574e-08 -6.9268251e-08 1.3006391e-08 -334.99652 0 Loop time of 14.6293 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.996513278 -334.996522132 -334.996522132 Force two-norm initial, final = 0.11123 9.91431e-11 Force max component initial, final = 0.0858755 8.26607e-11 Final line search alpha, max atom move = 1 8.26607e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.661 | 13.661 | 13.661 | 0.0 | 93.38 Neigh | 0.0030301 | 0.0030301 | 0.0030301 | 0.0 | 0.02 Comm | 0.23903 | 0.23903 | 0.23903 | 0.0 | 1.63 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.01 Other | | 0.7253 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45999 ave 45999 max 45999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45999 Ave neighs/atom = 396.543 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 : 95163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95163 -334.99993 -334.99993 -4.1816923 67.076433 -59.132997 -20.488513 -334.99993 0 95200 -334.99994 -334.99994 -0.42756872 -0.2646413 -0.67699794 -0.34106692 -334.99994 0 95300 -334.99994 -334.99994 -0.15793267 -0.1998754 -0.28030582 0.0063832221 -334.99994 0 95400 -334.99994 -334.99994 -0.036413053 -0.010406613 -0.062763749 -0.036068796 -334.99994 0 95500 -334.99994 -334.99994 -0.0021640992 0.0040826398 -0.0084178733 -0.0021570642 -334.99994 0 95600 -334.99994 -334.99994 -3.7625282e-05 0.00011595925 -0.00044976524 0.00022093015 -334.99994 0 95700 -334.99994 -334.99994 1.2301352e-09 1.4205409e-08 -1.0384506e-08 -1.3049708e-10 -334.99994 0 95800 -334.99994 -334.99994 4.0080217e-09 1.9908055e-09 4.8591211e-09 5.1741386e-09 -334.99994 0 95859 -334.99994 -334.99994 1.4119841e-09 2.0726488e-09 2.1655978e-09 -2.2941447e-12 -334.99994 0 Loop time of 19.4807 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 = -334.999931266 -334.999939647 -334.999939647 Force two-norm initial, final = 0.109734 4.48143e-12 Force max component initial, final = 0.0800406 2.58429e-12 Final line search alpha, max atom move = 1 2.58429e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.263 | 18.263 | 18.263 | 0.0 | 93.75 Neigh | 0.04276 | 0.04276 | 0.04276 | 0.0 | 0.22 Comm | 0.21225 | 0.21225 | 0.21225 | 0.0 | 1.09 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.01 Other | | 0.9608 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45983 ave 45983 max 45983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45983 Ave neighs/atom = 396.405 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 : 95859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95859 -335.00289 -335.00289 -7.0528399 60.493719 -61.620201 -20.032038 -335.00289 0 95900 -335.00289 -335.00289 -0.67479958 -0.99985155 -0.60330673 -0.42124047 -335.00289 0 96000 -335.00289 -335.00289 -0.39179596 -0.31494419 -1.2171729 0.3567292 -335.00289 0 96100 -335.00289 -335.00289 -0.06565469 -0.2394086 0.081320118 -0.038875584 -335.00289 0 96200 -335.00289 -335.00289 -0.055896062 -0.023130424 -0.039533236 -0.10502453 -335.00289 0 96300 -335.00289 -335.00289 -9.2712325e-05 -0.00044848645 -0.00025791085 0.00042826033 -335.00289 0 96400 -335.00289 -335.00289 6.4612581e-07 3.8393849e-05 4.8471854e-06 -4.1302657e-05 -335.00289 0 96423 -335.00289 -335.00289 5.3760125e-06 8.7714889e-06 1.3409103e-06 6.0156383e-06 -335.00289 0 Loop time of 15.8412 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 = -335.002886051 -335.002893586 -335.002893586 Force two-norm initial, final = 0.105998 1.52306e-08 Force max component initial, final = 0.0735294 1.0466e-08 Final line search alpha, max atom move = 1 1.0466e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.838 | 14.838 | 14.838 | 0.0 | 93.66 Neigh | 0.069883 | 0.069883 | 0.069883 | 0.0 | 0.44 Comm | 0.19365 | 0.19365 | 0.19365 | 0.0 | 1.22 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.021557 | 0.021557 | 0.021557 | 0.0 | 0.14 Other | | 0.7183 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45983 ave 45983 max 45983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45983 Ave neighs/atom = 396.405 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 : 96423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96423 -335.00535 -335.00535 -3.0082876 65.764623 -60.087802 -14.701683 -335.00535 0 96500 -335.00535 -335.00535 0.0012634226 0.20659358 -0.096997916 -0.1058054 -335.00535 0 96575 -335.00535 -335.00535 0.005527717 -0.00020148925 0.0084617928 0.0083228474 -335.00535 0 Loop time of 4.34774 on 1 procs for 152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.00534676 -335.005353525 -335.005353525 Force two-norm initial, final = 0.107885 1.72304e-05 Force max component initial, final = 0.0784741 1.00977e-05 Final line search alpha, max atom move = 1 1.00977e-05 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2357 | 4.2357 | 4.2357 | 0.0 | 97.42 Neigh | 0.0059762 | 0.0059762 | 0.0059762 | 0.0 | 0.14 Comm | 0.013105 | 0.013105 | 0.013105 | 0.0 | 0.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Other | | 0.09265 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45983 ave 45983 max 45983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45983 Ave neighs/atom = 396.405 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 : 96575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96575 -335.00728 -335.00728 -2.3405492 64.937427 -60.441391 -11.517683 -335.00728 0 96600 -335.00728 -335.00728 1.1105822 3.2385935 0.64660947 -0.55345644 -335.00728 0 96700 -335.00728 -335.00728 -0.035978594 0.026858861 -0.014783133 -0.12001151 -335.00728 0 96800 -335.00728 -335.00728 0.001708907 0.0024389557 -0.0023710794 0.0050588446 -335.00728 0 96900 -335.00728 -335.00728 -0.00049421427 0.00063346663 -0.00074560442 -0.001370505 -335.00728 0 97000 -335.00728 -335.00728 -3.7219436e-07 -4.3415905e-07 -3.3751295e-07 -3.4491107e-07 -335.00728 0 97100 -335.00728 -335.00728 -2.8354333e-08 -3.6407747e-08 -3.0937968e-08 -1.7717285e-08 -335.00728 0 97123 -335.00728 -335.00728 1.0747365e-08 -7.8274293e-09 3.6867485e-08 3.2020396e-09 -335.00728 0 Loop time of 15.5248 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 = -335.007276866 -335.007282943 -335.007282943 Force two-norm initial, final = 0.106848 4.55091e-11 Force max component initial, final = 0.0774867 4.39947e-11 Final line search alpha, max atom move = 1 4.39947e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.482 | 14.482 | 14.482 | 0.0 | 93.28 Neigh | 0.0029359 | 0.0029359 | 0.0029359 | 0.0 | 0.02 Comm | 0.1761 | 0.1761 | 0.1761 | 0.0 | 1.13 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.021581 | 0.021581 | 0.021581 | 0.0 | 0.14 Other | | 0.8424 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45976 ave 45976 max 45976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45976 Ave neighs/atom = 396.345 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 : 97123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97123 -335.00865 -335.00865 -1.6498089 63.975974 -60.745851 -8.1795496 -335.00865 0 97200 -335.00865 -335.00865 -0.10259877 -0.31494528 0.10312507 -0.095976102 -335.00865 0 97300 -335.00865 -335.00865 -0.18407259 -0.26063162 -0.10643645 -0.18514969 -335.00865 0 97400 -335.00865 -335.00865 -0.1872997 -0.16294121 -0.19606994 -0.20288795 -335.00865 0 97500 -335.00865 -335.00865 -0.0031045948 -0.0036273383 -0.0027247233 -0.0029617228 -335.00865 0 97520 -335.00865 -335.00865 -0.01425576 -0.0074522323 0.003390683 -0.03870573 -335.00865 0 Loop time of 11.1767 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 = -335.00864807 -335.008653594 -335.008653594 Force two-norm initial, final = 0.105786 4.74824e-05 Force max component initial, final = 0.0763392 4.61857e-05 Final line search alpha, max atom move = 1 4.61857e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.182 | 10.182 | 10.182 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31386 | 0.31386 | 0.31386 | 0.0 | 2.81 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.01 Other | | 0.6801 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45996 ave 45996 max 45996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45996 Ave neighs/atom = 396.517 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 : 97520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97520 -335.00945 -335.00945 12.772318 70.958938 -58.356333 25.71435 -335.00945 0 97600 -335.00946 -335.00946 3.5074871 2.8196929 1.6604817 6.0422868 -335.00946 0 97700 -335.00946 -335.00946 0.28507372 -0.12543213 0.33799386 0.64265944 -335.00946 0 97800 -335.00946 -335.00946 -0.10106222 -0.23171387 -0.087650613 0.016177813 -335.00946 0 97900 -335.00946 -335.00946 -0.018093274 -0.010104041 -0.018887451 -0.02528833 -335.00946 0 98000 -335.00946 -335.00946 -1.5063265e-05 -2.1703905e-05 -1.2166141e-05 -1.1319749e-05 -335.00946 0 98100 -335.00946 -335.00946 -1.087518e-08 1.3955372e-07 1.8849756e-07 -3.6067682e-07 -335.00946 0 98133 -335.00946 -335.00946 1.3654312e-08 -4.0506606e-09 1.810755e-08 2.6906048e-08 -335.00946 0 Loop time of 17.1571 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 = -335.009449903 -335.009459339 -335.009459339 Force two-norm initial, final = 0.113902 4.57647e-11 Force max component initial, final = 0.0846715 3.21056e-11 Final line search alpha, max atom move = 1 3.21056e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.804 | 15.804 | 15.804 | 0.0 | 92.11 Neigh | 0.049838 | 0.049838 | 0.049838 | 0.0 | 0.29 Comm | 0.21759 | 0.21759 | 0.21759 | 0.0 | 1.27 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.01 Other | | 1.084 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45980 ave 45980 max 45980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45980 Ave neighs/atom = 396.379 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 : 98133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98133 -335.00966 -335.00966 -0.25395544 61.547399 -61.116963 -1.1923026 -335.00966 0 98200 -335.00966 -335.00966 -0.28969394 -0.59401556 -0.40498096 0.12991468 -335.00966 0 98300 -335.00966 -335.00966 0.063109046 0.054011459 0.06498192 0.070333759 -335.00966 0 98304 -335.00966 -335.00966 -0.014144233 -0.032317572 -0.01210568 0.0019905544 -335.00966 0 Loop time of 4.806 on 1 procs for 171 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.00965997 -335.009664839 -335.009664839 Force two-norm initial, final = 0.103538 7.29591e-05 Force max component initial, final = 0.0734424 3.8561e-05 Final line search alpha, max atom move = 1 3.8561e-05 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4585 | 4.4585 | 4.4585 | 0.0 | 92.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091247 | 0.091247 | 0.091247 | 0.0 | 1.90 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.01 Other | | 0.2558 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45980 ave 45980 max 45980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45980 Ave neighs/atom = 396.379 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:46:44 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0398 4.0398 4.0398 Created orthogonal box = (0 0 0) to (4.94772 2.85657 135.278) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.59696 5.71314 6.99714 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -333.86557 -333.86557 1371.5964 -1590.5418 -1590.5418 7295.8728 -333.86557 0 100 -334.31306 -334.31306 -7.8895124 75.192106 0.57490093 -99.435544 -334.31306 0 200 -334.317 -334.317 -28.10839 -70.177674 35.213007 -49.360503 -334.317 0 300 -334.7851 -334.7851 -178.28926 89.986345 -658.08099 33.226858 -334.7851 0 400 -334.91154 -334.91154 -52.692522 -59.421005 -36.655995 -62.000566 -334.91154 0 500 -334.97386 -334.97386 -149.58792 -284.33819 -517.8477 353.42213 -334.97386 0 600 -335.0027 -335.0027 -13.764057 9.5820383 3.3258833 -54.200092 -335.0027 0 700 -335.01025 -335.01025 -173.1892 -83.403142 -113.81959 -322.34486 -335.01025 0 800 -335.01466 -335.01466 45.520804 42.122735 63.366501 31.073177 -335.01466 0 900 -335.02548 -335.02548 -198.37036 -127.61169 -265.212 -202.28738 -335.02548 0 1000 -335.02846 -335.02846 3.2641991 23.441198 -7.1150112 -6.5335894 -335.02846 0 1100 -335.02864 -335.02864 -7.7060251 2.2080269 4.2429601 -29.569062 -335.02864 0 1200 -335.02882 -335.02882 1.7071337 0.95742469 2.1441567 2.0198196 -335.02882 0 1300 -335.02882 -335.02882 1.8264323 3.9581616 4.6752238 -3.1540884 -335.02882 0 1400 -335.02884 -335.02884 -0.98679675 -0.076547378 0.3483634 -3.2322063 -335.02884 0 1500 -335.02884 -335.02884 -0.038128751 -0.26193917 0.0035631085 0.14398981 -335.02884 0 1600 -335.02884 -335.02884 -1.7922921 -2.5129289 -0.11329777 -2.7506496 -335.02884 0 1700 -335.02884 -335.02884 0.063904697 0.23758686 0.064793153 -0.11066593 -335.02884 0 1714 -335.02884 -335.02884 -0.025425921 -0.016000746 -0.04866452 -0.011612497 -335.02884 0 Loop time of 55.6035 on 1 procs for 1714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.865565803 -335.028838548 -335.028838548 Force two-norm initial, final = 9.85925 8.43725e-05 Force max component initial, final = 8.70651 5.78936e-05 Final line search alpha, max atom move = 1 5.78936e-05 Iterations, force evaluations = 1714 3425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.278 | 44.278 | 44.278 | 0.0 | 79.63 Neigh | 7.3065 | 7.3065 | 7.3065 | 0.0 | 13.14 Comm | 1.4213 | 1.4213 | 1.4213 | 0.0 | 2.56 Output | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.597 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7492 ave 7492 max 7492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45053 ave 45053 max 45053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45053 Ave neighs/atom = 388.388 Neighbor list builds = 834 Dangerous builds = 490 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714 -333.84386 -333.84386 1408.4819 1822.5255 -4933.0588 7335.9791 -333.84386 0 1800 -334.80584 -334.80584 -757.4505 63.993007 -1996.6004 -339.74411 -334.80584 0 1900 -335.00582 -335.00582 -208.28466 -528.3772 -66.471794 -30.004984 -335.00582 0 2000 -335.01309 -335.01309 -58.472443 -38.687059 -130.99174 -5.7385314 -335.01309 0 2100 -335.01448 -335.01448 27.442579 80.137696 -54.673637 56.863678 -335.01448 0 2200 -335.01513 -335.01513 1.4013377 -3.291139 -10.650458 18.14561 -335.01513 0 2300 -335.01553 -335.01553 -77.623347 -40.875874 -102.66746 -89.326704 -335.01553 0 2400 -335.01598 -335.01598 -8.3721042 -9.6412725 -10.961938 -4.5131025 -335.01598 0 2500 -335.01606 -335.01606 4.1610331 5.6573359 0.9371427 5.8886208 -335.01606 0 2600 -335.01612 -335.01612 -10.127588 -7.5431999 0.61859919 -23.458164 -335.01612 0 2700 -335.01617 -335.01617 -3.6831212 -4.6831879 -2.8661686 -3.5000071 -335.01617 0 2800 -335.01619 -335.01619 4.9159833 6.8168555 0.70715161 7.2239429 -335.01619 0 2900 -335.01624 -335.01624 -0.68395864 -4.9397498 2.4921283 0.39574561 -335.01624 0 3000 -335.01628 -335.01628 1.8067077 -1.4976754 2.4443599 4.4734386 -335.01628 0 3100 -335.01629 -335.01629 3.5497209 1.3194973 8.600831 0.72883443 -335.01629 0 3200 -335.01629 -335.01629 -0.36328392 1.3195418 -1.4447981 -0.96459548 -335.01629 0 3300 -335.0163 -335.0163 1.0295584 -1.9911467 3.4613115 1.6185105 -335.0163 0 3400 -335.01631 -335.01631 -0.74576323 -0.29975961 -1.5525892 -0.38494088 -335.01631 0 3500 -335.01631 -335.01631 0.10692165 -0.61237619 0.22879274 0.70434841 -335.01631 0 3600 -335.01631 -335.01631 0.4809836 0.33917964 0.7814887 0.32228247 -335.01631 0 3700 -335.01631 -335.01631 0.16825694 0.049473808 0.26238119 0.19291583 -335.01631 0 3800 -335.01631 -335.01631 -0.23347826 -0.289293 -0.14210534 -0.26903643 -335.01631 0 3900 -335.01631 -335.01631 -0.056012396 -0.092238975 -0.051156018 -0.024642194 -335.01631 0 4000 -335.01631 -335.01631 0.030515298 -0.010025329 0.089891196 0.011680028 -335.01631 0 4100 -335.01631 -335.01631 0.0057566528 0.0065037874 0.0044450209 0.00632115 -335.01631 0 4200 -335.01631 -335.01631 -0.0014005884 -0.00087184149 -0.00072333938 -0.0026065844 -335.01631 0 4300 -335.01631 -335.01631 -2.5817045e-05 -0.001003377 -0.0022868962 0.0032128221 -335.01631 0 4392 -335.01631 -335.01631 9.8839213e-07 -0.000162595 0.00011481728 5.0742901e-05 -335.01631 0 Loop time of 79.7112 on 1 procs for 2678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.843863922 -335.016308014 -335.016308014 Force two-norm initial, final = 11.3874 2.73412e-07 Force max component initial, final = 8.75435 1.93408e-07 Final line search alpha, max atom move = 1 1.93408e-07 Iterations, force evaluations = 2678 5353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.709 | 69.709 | 69.709 | 0.0 | 87.45 Neigh | 4.7739 | 4.7739 | 4.7739 | 0.0 | 5.99 Comm | 1.5753 | 1.5753 | 1.5753 | 0.0 | 1.98 Output | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.652 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45901 ave 45901 max 45901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45901 Ave neighs/atom = 395.698 Neighbor list builds = 537 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4392 -334.77713 -334.77713 256.81351 -2513.1869 1914.0297 1369.5978 -334.77713 0 4400 -334.79275 -334.79275 -387.21921 50.057824 -249.60075 -962.1147 -334.79275 0 4500 -334.79665 -334.79665 -1.7351604 -7.9205878 1.1598696 1.555237 -334.79665 0 4600 -334.79667 -334.79667 2.2109416 1.172638 1.9329884 3.5271984 -334.79667 0 4700 -334.79667 -334.79667 3.8577676 6.1356715 4.7309718 0.70665964 -334.79667 0 4800 -334.79667 -334.79667 -0.045583673 0.13556407 -0.064462169 -0.20785292 -334.79667 0 4900 -334.79667 -334.79667 -0.082867004 -0.24944886 -0.00058585015 0.0014336986 -334.79667 0 4975 -334.79667 -334.79667 0.0049335611 0.011045945 0.0073380061 -0.0035832677 -334.79667 0 Loop time of 17.4082 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 = -334.777133035 -334.796672409 -334.796672409 Force two-norm initial, final = 4.14061 5.04375e-05 Force max component initial, final = 2.99914 1.32156e-05 Final line search alpha, max atom move = 1 1.32156e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.454 | 15.454 | 15.454 | 0.0 | 88.78 Neigh | 0.78561 | 0.78561 | 0.78561 | 0.0 | 4.51 Comm | 0.36368 | 0.36368 | 0.36368 | 0.0 | 2.09 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0013125 | 0.0013125 | 0.0013125 | 0.0 | 0.01 Other | | 0.8031 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4975 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4975 -334.79652 -334.79652 0.26504941 -0.96532514 0.68483874 1.0756346 -334.79652 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 4975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4975 -334.79652 -334.79652 0.26504941 -0.96532514 0.68483874 1.0756346 -334.79652 0 5000 -334.79652 -334.79652 -0.086704825 -0.20122966 -0.16428403 0.10539921 -334.79652 0 5100 -334.79652 -334.79652 -0.0041641823 -0.0058257728 0.001420245 -0.0080870192 -334.79652 0 5200 -334.79652 -334.79652 -7.1207071e-06 -4.0985963e-05 -1.4616556e-05 3.4240398e-05 -334.79652 0 5300 -334.79652 -334.79652 -1.177051e-07 1.5222075e-07 5.1320742e-07 -1.0185435e-06 -334.79652 0 5361 -334.79652 -334.79652 1.494282e-08 -2.8881534e-08 1.0517973e-08 6.319202e-08 -334.79652 0 Loop time of 10.9497 on 1 procs for 386 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796515591 -334.796515631 -334.796515631 Force two-norm initial, final = 0.00204527 9.45731e-11 Force max component initial, final = 0.00128403 7.54349e-11 Final line search alpha, max atom move = 1 7.54349e-11 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.259 | 10.259 | 10.259 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2027 | 0.2027 | 0.2027 | 0.0 | 1.85 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.01 Other | | 0.4872 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5361 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5361 -334.79645 -334.79645 0.1522763 -0.33388717 0.25118487 0.53953122 -334.79645 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 5361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5361 -334.79645 -334.79645 0.1522763 -0.33388717 0.25118487 0.53953122 -334.79645 0 5400 -334.79645 -334.79645 0.024838606 0.01836915 0.022144946 0.034001722 -334.79645 0 5500 -334.79645 -334.79645 -0.0010225471 0.0041188637 -0.001480818 -0.0057056869 -334.79645 0 5600 -334.79645 -334.79645 -2.4025957e-05 -2.7759611e-05 -2.7385497e-05 -1.6932762e-05 -334.79645 0 5679 -334.79645 -334.79645 -1.1876372e-05 -1.9348225e-05 -5.4290865e-06 -1.0851803e-05 -334.79645 0 Loop time of 8.9683 on 1 procs for 318 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796446445 -334.796446474 -334.796446474 Force two-norm initial, final = 0.00105971 2.73524e-08 Force max component initial, final = 0.000644061 2.30968e-08 Final line search alpha, max atom move = 1 2.30968e-08 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2471 | 8.2471 | 8.2471 | 0.0 | 91.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15619 | 0.15619 | 0.15619 | 0.0 | 1.74 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.01 Other | | 0.5642 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5679 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5679 -334.79646 -334.79646 0.044394692 0.30860098 -0.17512126 -0.00029563749 -334.79646 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 5679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5679 -334.79646 -334.79646 0.044394692 0.30860098 -0.17512126 -0.00029563749 -334.79646 0 5700 -334.79646 -334.79646 -0.026740589 -0.035082752 -0.018152226 -0.026986789 -334.79646 0 5755 -334.79646 -334.79646 0.006013617 0.059345815 0.021944245 -0.063249209 -334.79646 0 Loop time of 2.15468 on 1 procs for 76 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796464937 -334.796464965 -334.796464965 Force two-norm initial, final = 0.00079731 0.000109118 Force max component initial, final = 0.00036839 7.55032e-05 Final line search alpha, max atom move = 1 7.55032e-05 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1301 | 2.1301 | 2.1301 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062599 | 0.0062599 | 0.0062599 | 0.0 | 0.29 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Other | | 0.01812 | | | 0.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5755 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5755 -334.79644 -334.79644 -0.0026834564 -0.17540915 0.16288611 0.0044726729 -334.79644 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 5755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5755 -334.79644 -334.79644 -0.0026834564 -0.17540915 0.16288611 0.0044726729 -334.79644 0 5800 -334.79644 -334.79644 0.05136609 0.11671784 0.023461227 0.0139192 -334.79644 0 5900 -334.79644 -334.79644 0.00026610524 0.00035222988 0.00044617676 -9.0917344e-08 -334.79644 0 5956 -334.79644 -334.79644 2.0281002e-05 7.570389e-05 2.5793552e-05 -4.0654437e-05 -334.79644 0 Loop time of 5.67202 on 1 procs for 201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796444757 -334.796444764 -334.796444764 Force two-norm initial, final = 0.00044719 1.94749e-07 Force max component initial, final = 0.000209393 9.03709e-08 Final line search alpha, max atom move = 1 9.03709e-08 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3544 | 5.3544 | 5.3544 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01624 | 0.01624 | 0.01624 | 0.0 | 0.29 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.01 Other | | 0.3009 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5956 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5956 -334.79645 -334.79645 -0.035642982 -0.07405828 0.034394638 -0.067265304 -334.79645 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 5956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5956 -334.79645 -334.79645 -0.035642982 -0.07405828 0.034394638 -0.067265304 -334.79645 0 6000 -334.79645 -334.79645 -0.0060846263 0.020525822 -0.026010376 -0.012769325 -334.79645 0 6100 -334.79645 -334.79645 -1.0842573e-05 -8.7763249e-06 -9.2254311e-06 -1.4525962e-05 -334.79645 0 6168 -334.79645 -334.79645 -7.9138356e-07 -5.967963e-07 -6.5777067e-07 -1.1195837e-06 -334.79645 0 Loop time of 5.90718 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 = -334.796446467 -334.796446474 -334.796446474 Force two-norm initial, final = 0.000358447 3.77106e-09 Force max component initial, final = 0.000125454 1.33649e-09 Final line search alpha, max atom move = 1 1.33649e-09 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5996 | 5.5996 | 5.5996 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05762 | 0.05762 | 0.05762 | 0.0 | 0.98 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.00 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.01 Other | | 0.2494 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6168 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6168 -334.79644 -334.79644 0.021207596 0.016954805 -0.0038391273 0.05050711 -334.79644 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 6168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6168 -334.79644 -334.79644 0.021207596 0.016954805 -0.0038391273 0.05050711 -334.79644 0 6200 -334.79644 -334.79644 0.00029876815 -0.0036636892 0.0058001186 -0.001240125 -334.79644 0 6300 -334.79644 -334.79644 8.145859e-05 7.342809e-05 8.4904197e-05 8.6043484e-05 -334.79644 0 6400 -334.79644 -334.79644 -4.0043629e-07 -2.2309001e-07 -5.4847856e-07 -4.2974029e-07 -334.79644 0 6498 -334.79644 -334.79644 -1.2607873e-09 -1.590279e-09 -3.60697e-09 1.4148872e-09 -334.79644 0 Loop time of 9.2511 on 1 procs for 330 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796442878 -334.79644288 -334.79644288 Force two-norm initial, final = 0.000179201 9.01402e-12 Force max component initial, final = 6.05751e-05 4.30579e-12 Final line search alpha, max atom move = 1 4.30579e-12 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5841 | 8.5841 | 8.5841 | 0.0 | 92.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16507 | 0.16507 | 0.16507 | 0.0 | 1.78 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.01 Other | | 0.501 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6498 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6498 -334.79644 -334.79644 0.014466392 0.057112015 -0.030482074 0.016769234 -334.79644 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 6498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6498 -334.79644 -334.79644 0.014466392 0.057112015 -0.030482074 0.016769234 -334.79644 0 6500 -334.79644 -334.79644 0.26072333 -0.033946988 0.57316021 0.24295675 -334.79644 0 6564 -334.79644 -334.79644 0.0039725666 0.00054460708 -0.0017034087 0.013076501 -334.79644 0 Loop time of 1.84134 on 1 procs for 66 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796444763 -334.796444764 -334.796444764 Force two-norm initial, final = 0.00018618 1.9601e-05 Force max component initial, final = 6.8177e-05 1.561e-05 Final line search alpha, max atom move = 1 1.561e-05 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7426 | 1.7426 | 1.7426 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025813 | 0.025813 | 0.025813 | 0.0 | 1.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Other | | 0.07274 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6564 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6564 -334.79644 -334.79644 -0.0024164907 -0.033039093 0.016873991 0.0089156302 -334.79644 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 6564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6564 -334.79644 -334.79644 -0.0024164907 -0.033039093 0.016873991 0.0089156302 -334.79644 0 6600 -334.79644 -334.79644 0.000913011 0.00091849052 0.0010047472 0.00081579525 -334.79644 0 6700 -334.79644 -334.79644 4.4889285e-08 -1.4467755e-06 -1.3476439e-06 2.9290872e-06 -334.79644 0 6768 -334.79644 -334.79644 -1.3450621e-08 -5.1029287e-08 3.3892241e-08 -2.3214817e-08 -334.79644 0 Loop time of 5.69716 on 1 procs for 204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796443137 -334.796443137 -334.796443137 Force two-norm initial, final = 9.68464e-05 1.71339e-10 Force max component initial, final = 3.94401e-05 6.09158e-11 Final line search alpha, max atom move = 1 6.09158e-11 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3513 | 5.3513 | 5.3513 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077419 | 0.077419 | 0.077419 | 0.0 | 1.36 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.01 Other | | 0.2679 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6768 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6768 -334.79644 -334.79644 -0.0080745011 -0.02354489 0.011916691 -0.012595304 -334.79644 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 6768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6768 -334.79644 -334.79644 -0.0080745011 -0.02354489 0.011916691 -0.012595304 -334.79644 0 6800 -334.79644 -334.79644 8.8819733e-06 0.00028273523 -0.00075740263 0.00050131332 -334.79644 0 6900 -334.79644 -334.79644 6.9608845e-07 7.9405778e-07 9.0490788e-07 3.892997e-07 -334.79644 0 6951 -334.79644 -334.79644 5.5410673e-06 7.9753886e-06 2.8808421e-06 5.766971e-06 -334.79644 0 Loop time of 5.14963 on 1 procs for 183 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.79644288 -334.79644288 -334.79644288 Force two-norm initial, final = 9.09343e-05 1.22648e-08 Force max component initial, final = 3.18934e-05 9.52055e-09 Final line search alpha, max atom move = 1 9.52055e-09 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6839 | 4.6839 | 4.6839 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075885 | 0.075885 | 0.075885 | 0.0 | 1.47 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.01 Other | | 0.3893 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6951 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6951 -334.79644 -334.79644 -0.0097544446 -0.013497671 0.005258615 -0.021024277 -334.79644 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 6951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6951 -334.79644 -334.79644 -0.0097544446 -0.013497671 0.005258615 -0.021024277 -334.79644 0 7000 -334.79644 -334.79644 2.2107011e-05 -0.00061074751 -0.00023305482 0.00091012337 -334.79644 0 7100 -334.79644 -334.79644 2.4837135e-06 2.0494408e-06 3.1297695e-06 2.2719304e-06 -334.79644 0 7195 -334.79644 -334.79644 -8.8159203e-09 9.3884844e-08 -4.1573925e-08 -7.8758679e-08 -334.79644 0 Loop time of 6.84219 on 1 procs for 244 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796443992 -334.796443992 -334.796443992 Force two-norm initial, final = 8.91579e-05 1.55101e-10 Force max component initial, final = 3.08235e-05 1.12074e-10 Final line search alpha, max atom move = 1 1.12074e-10 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4924 | 6.4924 | 6.4924 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076448 | 0.076448 | 0.076448 | 0.0 | 1.12 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.01 Other | | 0.2727 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7195 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7195 -334.79644 -334.79644 0.0050910343 0.0054959355 -0.001793785 0.011570952 -334.79644 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 7195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7195 -334.79644 -334.79644 0.0050910343 0.0054959355 -0.001793785 0.011570952 -334.79644 0 7200 -334.79644 -334.79644 -8.2920654e-05 0.00044225534 0.0052703592 -0.0059613765 -334.79644 0 7300 -334.79644 -334.79644 -1.3036423e-07 2.6796537e-06 1.4046549e-06 -4.4754013e-06 -334.79644 0 7400 -334.79644 -334.79644 6.5964999e-08 6.1148964e-07 7.5157782e-08 -4.8875243e-07 -334.79644 0 7405 -334.79644 -334.79644 -3.0287567e-07 -3.8523359e-09 -6.4574526e-07 -2.5902942e-07 -334.79644 0 Loop time of 5.89051 on 1 procs for 210 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796443265 -334.796443265 -334.796443265 Force two-norm initial, final = 4.46349e-05 8.39534e-10 Force max component initial, final = 1.52777e-05 7.70853e-10 Final line search alpha, max atom move = 1 7.70853e-10 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4693 | 5.4693 | 5.4693 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05739 | 0.05739 | 0.05739 | 0.0 | 0.97 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.020819 | 0.020819 | 0.020819 | 0.0 | 0.35 Other | | 0.3429 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7405 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7405 -334.79644 -334.79644 0.0046693619 0.0080056497 -0.0034596236 0.0094620596 -334.79644 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 7405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7405 -334.79644 -334.79644 0.0046693619 0.0080056497 -0.0034596236 0.0094620596 -334.79644 0 7500 -334.79644 -334.79644 8.4690036e-07 5.9637791e-06 -1.7323841e-06 -1.6906939e-06 -334.79644 0 7600 -334.79644 -334.79644 3.3377632e-07 1.1671893e-07 3.0729082e-07 5.7731922e-07 -334.79644 0 7693 -334.79644 -334.79644 1.8675424e-09 1.1771807e-09 3.8770006e-09 5.484458e-10 -334.79644 0 Loop time of 8.08105 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 = -334.79644288 -334.79644288 -334.79644288 Force two-norm initial, final = 4.46374e-05 6.7619e-12 Force max component initial, final = 1.55453e-05 4.62814e-12 Final line search alpha, max atom move = 1 4.62814e-12 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.679 | 7.679 | 7.679 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060042 | 0.060042 | 0.060042 | 0.0 | 0.74 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.01 Other | | 0.3412 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7693 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7693 -334.79644 -334.79644 0.0042482912 0.01051545 -0.0051242025 0.0073536259 -334.79644 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 7693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7693 -334.79644 -334.79644 0.0042482912 0.01051545 -0.0051242025 0.0073536259 -334.79644 0 7700 -334.79644 -334.79644 -0.0023966798 0.0020200947 -0.01081231 0.0016021758 -334.79644 0 7758 -334.79644 -334.79644 -0.0065993595 -0.0071093055 -0.006758178 -0.005930595 -334.79644 0 Loop time of 1.82595 on 1 procs for 65 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796442837 -334.796442838 -334.796442838 Force two-norm initial, final = 4.50819e-05 1.37056e-05 Force max component initial, final = 1.58127e-05 8.48667e-06 Final line search alpha, max atom move = 1 8.48667e-06 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6466 | 1.6466 | 1.6466 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066247 | 0.066247 | 0.066247 | 0.0 | 3.63 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Other | | 0.1129 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7758 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7758 -334.79644 -334.79644 -0.0027724409 0.0059159132 -0.013547602 -0.00068563412 -334.79644 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 7758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7758 -334.79644 -334.79644 -0.0027724409 0.0059159132 -0.013547602 -0.00068563412 -334.79644 0 7800 -334.79644 -334.79644 2.1199625e-05 0.00030762645 -0.00012733384 -0.00011669374 -334.79644 0 7900 -334.79644 -334.79644 -2.8412508e-05 -2.5207952e-05 -3.1548837e-05 -2.8480735e-05 -334.79644 0 7996 -334.79644 -334.79644 8.7537222e-09 1.6257146e-08 -5.9588843e-09 1.5962905e-08 -334.79644 0 Loop time of 6.67694 on 1 procs for 238 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796443137 -334.796443137 -334.796443137 Force two-norm initial, final = 4.559e-05 2.85741e-11 Force max component initial, final = 1.61723e-05 1.94068e-11 Final line search alpha, max atom move = 1 1.94068e-11 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3276 | 6.3276 | 6.3276 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092652 | 0.092652 | 0.092652 | 0.0 | 1.39 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.01 Other | | 0.256 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7996 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7996 -334.79644 -334.79644 -0.0018606892 -0.0068268384 0.0036032389 -0.002358468 -334.79644 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 7996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7996 -334.79644 -334.79644 -0.0018606892 -0.0068268384 0.0036032389 -0.002358468 -334.79644 0 8000 -334.79644 -334.79644 6.8108208e-05 -0.005530029 -0.0039470024 0.0096813561 -334.79644 0 8023 -334.79644 -334.79644 0.00068270927 0.0038956247 -0.0028832142 0.0010357173 -334.79644 0 Loop time of 0.775943 on 1 procs for 27 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796442945 -334.796442945 -334.796442945 Force two-norm initial, final = 2.31195e-05 6.03402e-06 Force max component initial, final = 8.14948e-06 4.65037e-06 Final line search alpha, max atom move = 1 4.65037e-06 Iterations, force evaluations = 27 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69379 | 0.69379 | 0.69379 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018482 | 0.018482 | 0.018482 | 0.0 | 2.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Other | | 0.06357 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8023 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8023 -334.79644 -334.79644 -0.0012833264 -0.0023038119 0.00030374359 -0.0018499108 -334.79644 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 8023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8023 -334.79644 -334.79644 -0.0012833264 -0.0023038119 0.00030374359 -0.0018499108 -334.79644 0 8100 -334.79644 -334.79644 2.5474483e-06 -1.8165785e-05 -4.4035154e-05 6.9843284e-05 -334.79644 0 8200 -334.79644 -334.79644 -5.7560639e-09 -1.2939022e-07 -1.8726211e-07 2.9938414e-07 -334.79644 0 8300 -334.79644 -334.79644 -1.3811367e-08 -3.3594218e-08 -1.5678432e-08 7.8385503e-09 -334.79644 0 8337 -334.79644 -334.79644 1.7456884e-09 -2.3516802e-09 -7.0004825e-09 1.4589228e-08 -334.79644 0 Loop time of 8.86793 on 1 procs for 314 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796442838 -334.796442838 -334.796442838 Force two-norm initial, final = 2.13913e-05 1.99789e-11 Force max component initial, final = 8.02109e-06 1.74158e-11 Final line search alpha, max atom move = 1 1.74158e-11 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4004 | 8.4004 | 8.4004 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13942 | 0.13942 | 0.13942 | 0.0 | 1.57 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.01 Other | | 0.3272 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8337 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8337 -334.79644 -334.79644 -0.0020713812 -0.0055719703 0.002770627 -0.0034128002 -334.79644 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 8337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8337 -334.79644 -334.79644 -0.0020713812 -0.0055719703 0.002770627 -0.0034128002 -334.79644 0 8400 -334.79644 -334.79644 8.6874347e-06 -7.7621456e-05 -6.4386873e-05 0.00016807063 -334.79644 0 8500 -334.79644 -334.79644 8.0371102e-09 -3.82884e-08 -2.8477245e-08 9.0876976e-08 -334.79644 0 8599 -334.79644 -334.79644 -2.3420039e-09 -2.7074587e-09 3.0583045e-10 -4.6243835e-09 -334.79644 0 Loop time of 7.34468 on 1 procs for 262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796442816 -334.796442816 -334.796442816 Force two-norm initial, final = 2.26306e-05 9.84187e-12 Force max component initial, final = 7.93986e-06 5.52032e-12 Final line search alpha, max atom move = 1 5.52032e-12 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.677 | 6.677 | 6.677 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21787 | 0.21787 | 0.21787 | 0.0 | 2.97 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.01 Other | | 0.4491 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8599 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8599 -334.79644 -334.79644 -0.0021767286 -0.0049445236 0.0023543278 -0.00393999 -334.79644 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 8599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8599 -334.79644 -334.79644 -0.0021767286 -0.0049445236 0.0023543278 -0.00393999 -334.79644 0 8600 -334.79644 -334.79644 0.023756207 0.033457746 0.003882886 0.033927988 -334.79644 0 8700 -334.79644 -334.79644 -8.9211441e-06 -1.0264295e-05 -7.8576955e-06 -8.6414414e-06 -334.79644 0 8800 -334.79644 -334.79644 -1.7213218e-07 -2.8913097e-07 -4.2017979e-07 1.9291421e-07 -334.79644 0 8850 -334.79644 -334.79644 4.0910563e-09 5.1487999e-09 1.1277027e-08 -4.1526577e-09 -334.79644 0 Loop time of 7.01312 on 1 procs for 251 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.79644288 -334.79644288 -334.79644288 Force two-norm initial, final = 2.2465e-05 2.10799e-11 Force max component initial, final = 7.87299e-06 1.34619e-11 Final line search alpha, max atom move = 1 1.34619e-11 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5215 | 6.5215 | 6.5215 | 0.0 | 92.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1097 | 0.1097 | 0.1097 | 0.0 | 1.56 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.01 Other | | 0.3812 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8850 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8850 -334.79644 -334.79644 0.0011015577 0.0023937047 -0.0011250198 0.0020359881 -334.79644 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 8850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8850 -334.79644 -334.79644 0.0011015577 0.0023937047 -0.0011250198 0.0020359881 -334.79644 0 8900 -334.79644 -334.79644 0.00014144347 -0.0018134608 -0.0018491906 0.0040869818 -334.79644 0 9000 -334.79644 -334.79644 1.4167718e-07 2.1727962e-07 4.5903089e-08 1.6184883e-07 -334.79644 0 9079 -334.79644 -334.79644 -4.2885714e-09 -9.7276996e-09 4.1192289e-10 -3.5499377e-09 -334.79644 0 Loop time of 6.40436 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 = -334.796442837 -334.796442837 -334.796442837 Force two-norm initial, final = 1.1216e-05 1.38054e-11 Force max component initial, final = 3.92812e-06 1.16124e-11 Final line search alpha, max atom move = 1 1.16124e-11 Iterations, force evaluations = 229 457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0165 | 6.0165 | 6.0165 | 0.0 | 93.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13663 | 0.13663 | 0.13663 | 0.0 | 2.13 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.01 Other | | 0.2506 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9079 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9079 -334.79644 -334.79644 0.0010752134 0.0025505516 -0.0012291071 0.0019041957 -334.79644 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 9079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9079 -334.79644 -334.79644 0.0010752134 0.0025505516 -0.0012291071 0.0019041957 -334.79644 0 9100 -334.79644 -334.79644 -0.0001841875 -0.00015092214 -0.00031954492 -8.2095446e-05 -334.79644 0 9200 -334.79644 -334.79644 1.1264804e-08 4.0672616e-08 -3.2235034e-08 2.535683e-08 -334.79644 0 9300 -334.79644 -334.79644 -7.677215e-09 1.4596423e-08 -1.1216966e-08 -2.6411102e-08 -334.79644 0 9400 -334.79644 -334.79644 8.1433213e-10 1.385296e-09 8.8998299e-10 1.6771738e-10 -334.79644 0 9402 -334.79644 -334.79644 6.689417e-10 -4.8807297e-09 -4.7979338e-10 7.3673481e-09 -334.79644 0 Loop time of 9.08715 on 1 procs for 323 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796442816 -334.796442816 -334.796442816 Force two-norm initial, final = 1.12506e-05 1.0714e-11 Force max component initial, final = 3.94484e-06 8.79471e-12 Final line search alpha, max atom move = 1 8.79471e-12 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3557 | 8.3557 | 8.3557 | 0.0 | 91.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19723 | 0.19723 | 0.19723 | 0.0 | 2.17 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.01 Other | | 0.5333 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9402 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9402 -334.79644 -334.79644 0.0010488826 0.0027074184 -0.0013331847 0.0017724141 -334.79644 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: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 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 : 9402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9402 -334.79644 -334.79644 0.0010488826 0.0027074184 -0.0013331847 0.0017724141 -334.79644 0 9500 -334.79644 -334.79644 -3.346675e-08 -5.2185994e-07 5.8053373e-07 -1.5907404e-07 -334.79644 0 9600 -334.79644 -334.79644 -1.5499794e-09 -3.2455957e-09 1.7068346e-10 -1.575026e-09 -334.79644 0 9628 -334.79644 -334.79644 7.9154979e-09 3.9423723e-08 -1.0926638e-08 -4.750591e-09 -334.79644 0 Loop time of 6.28159 on 1 procs for 226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.796442816 -334.796442816 -334.796442816 Force two-norm initial, final = 1.1292e-05 5.16356e-11 Force max component initial, final = 3.96155e-06 4.70617e-11 Final line search alpha, max atom move = 1 4.70617e-11 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9939 | 5.9939 | 5.9939 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050939 | 0.050939 | 0.050939 | 0.0 | 0.81 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.01 Other | | 0.2362 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45636 ave 45636 max 45636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45636 Ave neighs/atom = 393.414 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:04:44 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0398 4.0398 4.0398 Created orthogonal box = (0 0 0) to (4.94772 2.85657 135.278) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.59696 5.71314 6.99714 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -333.86557 -333.86557 1371.5964 -1590.5418 -1590.5418 7295.8728 -333.86557 0 100 -334.31306 -334.31306 -7.8895124 75.192106 0.57490093 -99.435544 -334.31306 0 200 -334.317 -334.317 -28.10839 -70.177674 35.213007 -49.360503 -334.317 0 300 -334.7851 -334.7851 -178.28926 89.986345 -658.08099 33.226858 -334.7851 0 400 -334.91154 -334.91154 -52.692522 -59.421005 -36.655995 -62.000566 -334.91154 0 500 -334.97386 -334.97386 -149.58792 -284.33819 -517.8477 353.42213 -334.97386 0 600 -335.0027 -335.0027 -13.764057 9.5820383 3.3258833 -54.200092 -335.0027 0 700 -335.01025 -335.01025 -173.1892 -83.403142 -113.81959 -322.34486 -335.01025 0 800 -335.01466 -335.01466 45.520804 42.122735 63.366501 31.073177 -335.01466 0 900 -335.02548 -335.02548 -198.37036 -127.61169 -265.212 -202.28738 -335.02548 0 1000 -335.02846 -335.02846 3.2641991 23.441198 -7.1150112 -6.5335894 -335.02846 0 1100 -335.02864 -335.02864 -7.7060251 2.2080269 4.2429601 -29.569062 -335.02864 0 1200 -335.02882 -335.02882 1.7071337 0.95742469 2.1441567 2.0198196 -335.02882 0 1300 -335.02882 -335.02882 1.8264323 3.9581616 4.6752238 -3.1540884 -335.02882 0 1400 -335.02884 -335.02884 -0.98679675 -0.076547378 0.3483634 -3.2322063 -335.02884 0 1500 -335.02884 -335.02884 -0.038128751 -0.26193917 0.0035631085 0.14398981 -335.02884 0 1600 -335.02884 -335.02884 -1.7922921 -2.5129289 -0.11329777 -2.7506496 -335.02884 0 1700 -335.02884 -335.02884 0.063904697 0.23758686 0.064793153 -0.11066593 -335.02884 0 1714 -335.02884 -335.02884 -0.025425921 -0.016000746 -0.04866452 -0.011612497 -335.02884 0 Loop time of 55.8897 on 1 procs for 1714 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 = -333.865565803 -335.028838548 -335.028838548 Force two-norm initial, final = 9.85925 8.43725e-05 Force max component initial, final = 8.70651 5.78936e-05 Final line search alpha, max atom move = 1 5.78936e-05 Iterations, force evaluations = 1714 3425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.354 | 44.354 | 44.354 | 0.0 | 79.36 Neigh | 7.7158 | 7.7158 | 7.7158 | 0.0 | 13.81 Comm | 1.5349 | 1.5349 | 1.5349 | 0.0 | 2.75 Output | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.284 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7492 ave 7492 max 7492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45053 ave 45053 max 45053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45053 Ave neighs/atom = 388.388 Neighbor list builds = 834 Dangerous builds = 490 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714 -333.84386 -333.84386 1408.4819 1822.5255 -4933.0588 7335.9791 -333.84386 0 1800 -334.80584 -334.80584 -757.4505 63.993007 -1996.6004 -339.74411 -334.80584 0 1900 -335.00582 -335.00582 -208.28466 -528.3772 -66.471794 -30.004984 -335.00582 0 2000 -335.01309 -335.01309 -58.472443 -38.687059 -130.99174 -5.7385314 -335.01309 0 2100 -335.01448 -335.01448 27.442579 80.137696 -54.673637 56.863678 -335.01448 0 2200 -335.01513 -335.01513 1.4013377 -3.291139 -10.650458 18.14561 -335.01513 0 2300 -335.01553 -335.01553 -77.623347 -40.875874 -102.66746 -89.326704 -335.01553 0 2400 -335.01598 -335.01598 -8.3721042 -9.6412725 -10.961938 -4.5131025 -335.01598 0 2500 -335.01606 -335.01606 4.1610331 5.6573359 0.9371427 5.8886208 -335.01606 0 2600 -335.01612 -335.01612 -10.127588 -7.5431999 0.61859919 -23.458164 -335.01612 0 2700 -335.01617 -335.01617 -3.6831212 -4.6831879 -2.8661686 -3.5000071 -335.01617 0 2800 -335.01619 -335.01619 4.9159833 6.8168555 0.70715161 7.2239429 -335.01619 0 2900 -335.01624 -335.01624 -0.68395864 -4.9397498 2.4921283 0.39574561 -335.01624 0 3000 -335.01628 -335.01628 1.8067077 -1.4976754 2.4443599 4.4734386 -335.01628 0 3100 -335.01629 -335.01629 3.5497209 1.3194973 8.600831 0.72883443 -335.01629 0 3200 -335.01629 -335.01629 -0.36328392 1.3195418 -1.4447981 -0.96459548 -335.01629 0 3300 -335.0163 -335.0163 1.0295584 -1.9911467 3.4613115 1.6185105 -335.0163 0 3400 -335.01631 -335.01631 -0.74576323 -0.29975961 -1.5525892 -0.38494088 -335.01631 0 3500 -335.01631 -335.01631 0.10692165 -0.61237619 0.22879274 0.70434841 -335.01631 0 3600 -335.01631 -335.01631 0.4809836 0.33917964 0.7814887 0.32228247 -335.01631 0 3700 -335.01631 -335.01631 0.16825694 0.049473808 0.26238119 0.19291583 -335.01631 0 3800 -335.01631 -335.01631 -0.23347826 -0.289293 -0.14210534 -0.26903643 -335.01631 0 3900 -335.01631 -335.01631 -0.056012396 -0.092238975 -0.051156018 -0.024642194 -335.01631 0 4000 -335.01631 -335.01631 0.030515298 -0.010025329 0.089891196 0.011680028 -335.01631 0 4100 -335.01631 -335.01631 0.0057566528 0.0065037874 0.0044450209 0.00632115 -335.01631 0 4200 -335.01631 -335.01631 -0.0014005884 -0.00087184149 -0.00072333938 -0.0026065844 -335.01631 0 4300 -335.01631 -335.01631 -2.5817045e-05 -0.001003377 -0.0022868962 0.0032128221 -335.01631 0 4392 -335.01631 -335.01631 9.8839213e-07 -0.000162595 0.00011481728 5.0742901e-05 -335.01631 0 Loop time of 79.8675 on 1 procs for 2678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -333.843863922 -335.016308014 -335.016308014 Force two-norm initial, final = 11.3874 2.73412e-07 Force max component initial, final = 8.75435 1.93408e-07 Final line search alpha, max atom move = 1 1.93408e-07 Iterations, force evaluations = 2678 5353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.442 | 69.442 | 69.442 | 0.0 | 86.95 Neigh | 5.252 | 5.252 | 5.252 | 0.0 | 6.58 Comm | 1.2405 | 1.2405 | 1.2405 | 0.0 | 1.55 Output | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.912 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45901 ave 45901 max 45901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45901 Ave neighs/atom = 395.698 Neighbor list builds = 537 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4392 -335.01214 -335.01214 -40.286522 -40.8204 -60.73841 -19.300757 -335.01214 0 4400 -335.01214 -335.01214 0.90413238 1.4697279 2.2709668 -1.0282975 -335.01214 0 4500 -335.01214 -335.01214 0.02744691 0.063153591 -0.018232884 0.037420023 -335.01214 0 4600 -335.01214 -335.01214 0.00034786025 0.00051294982 -0.0010985504 0.0016291813 -335.01214 0 4671 -335.01214 -335.01214 -0.0020400309 -0.00093836651 -0.0026608889 -0.0025208374 -335.01214 0 Loop time of 7.86798 on 1 procs for 279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.012138958 -335.01214146 -335.01214146 Force two-norm initial, final = 0.0903315 4.53982e-06 Force max component initial, final = 0.0724828 3.17534e-06 Final line search alpha, max atom move = 1 3.17534e-06 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3557 | 7.3557 | 7.3557 | 0.0 | 93.49 Neigh | 0.043853 | 0.043853 | 0.043853 | 0.0 | 0.56 Comm | 0.12069 | 0.12069 | 0.12069 | 0.0 | 1.53 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.01 Other | | 0.347 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46046 ave 46046 max 46046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46046 Ave neighs/atom = 396.948 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 : 4671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4671 -334.77464 -334.77464 277.91122 -2493.2679 1930.7861 1396.2155 -334.77464 0 4700 -334.79318 -334.79318 -184.82849 -181.04603 -93.682059 -279.75738 -334.79318 0 4800 -334.79431 -334.79431 1.2802999 1.9447286 1.9843862 -0.088215056 -334.79431 0 4900 -334.79432 -334.79432 0.29527634 0.44954135 0.42405171 0.012235957 -334.79432 0 5000 -334.79432 -334.79432 -0.5777034 -0.56930886 -1.3108775 0.14707615 -334.79432 0 5100 -334.79432 -334.79432 0.023099348 0.051844411 0.024924384 -0.0074707522 -334.79432 0 5200 -334.79432 -334.79432 0.00020330802 0.0010946678 -0.0010369707 0.00055222698 -334.79432 0 5300 -334.79432 -334.79432 -2.6629225e-06 -5.1172686e-06 -8.7168414e-07 -1.9998146e-06 -334.79432 0 5400 -334.79432 -334.79432 2.1745841e-08 -8.4913086e-09 8.5134504e-08 -1.1405674e-08 -334.79432 0 5413 -334.79432 -334.79432 -4.1299697e-08 -7.8954669e-08 -1.9703806e-08 -2.5240615e-08 -334.79432 0 Loop time of 21.9001 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 = -334.774636276 -334.794320829 -334.794320829 Force two-norm initial, final = 4.14707 1.22634e-10 Force max component initial, final = 2.97521 9.44599e-11 Final line search alpha, max atom move = 1 9.44599e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.773 | 19.773 | 19.773 | 0.0 | 90.29 Neigh | 0.90933 | 0.90933 | 0.90933 | 0.0 | 4.15 Comm | 0.39767 | 0.39767 | 0.39767 | 0.0 | 1.82 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.0015986 | 0.0015986 | 0.0015986 | 0.0 | 0.01 Other | | 0.8181 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 115 Dangerous builds = 72 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5413 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5413 -334.79417 -334.79417 0.21769494 -0.93232112 0.64808487 0.93732106 -334.79417 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: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 5413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5413 -334.79417 -334.79417 0.21769494 -0.93232112 0.64808487 0.93732106 -334.79417 0 5500 -334.79417 -334.79417 -0.0095869655 -0.020369226 -0.017950587 0.0095589175 -334.79417 0 5596 -334.79417 -334.79417 1.5740226e-05 0.0002121726 -0.00020973019 4.4778275e-05 -334.79417 0 Loop time of 5.15339 on 1 procs for 183 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794171925 -334.794171958 -334.794171958 Force two-norm initial, final = 0.00190173 3.89667e-07 Force max component initial, final = 0.00111889 2.53273e-07 Final line search alpha, max atom move = 1 2.53273e-07 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8626 | 4.8626 | 4.8626 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035183 | 0.035183 | 0.035183 | 0.0 | 0.68 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.01 Other | | 0.2551 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5596 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5596 -334.79411 -334.79411 0.10983703 -0.28946377 0.22142656 0.39754831 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 5596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5596 -334.79411 -334.79411 0.10983703 -0.28946377 0.22142656 0.39754831 -334.79411 0 5600 -334.79411 -334.79411 0.014986827 0.0091132165 0.0039503214 0.031896943 -334.79411 0 5700 -334.79411 -334.79411 -0.0049915553 -0.004156752 -0.0041773523 -0.0066405616 -334.79411 0 5742 -334.79411 -334.79411 -0.0015455151 0.00050979895 0.0002140794 -0.0053604237 -334.79411 0 Loop time of 4.10875 on 1 procs for 146 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794110693 -334.794110721 -334.794110721 Force two-norm initial, final = 0.000931958 6.49646e-06 Force max component initial, final = 0.000474558 6.3988e-06 Final line search alpha, max atom move = 1 6.3988e-06 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8579 | 3.8579 | 3.8579 | 0.0 | 93.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07316 | 0.07316 | 0.07316 | 0.0 | 1.78 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.01 Other | | 0.1773 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5742 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5742 -334.79414 -334.79414 0.00037681691 0.35352872 -0.20459783 -0.14780044 -334.79414 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 5742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5742 -334.79414 -334.79414 0.00037681691 0.35352872 -0.20459783 -0.14780044 -334.79414 0 5800 -334.79414 -334.79414 0.0016790672 -0.0056557123 0.010696095 -3.1812283e-06 -334.79414 0 5900 -334.79414 -334.79414 0.00081246274 -0.00014660499 -0.00030967339 0.0028936666 -334.79414 0 5964 -334.79414 -334.79414 0.00017846749 0.00020313712 0.00018661937 0.00014564597 -334.79414 0 Loop time of 6.26835 on 1 procs for 222 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794137111 -334.794137139 -334.794137139 Force two-norm initial, final = 0.000850869 6.16274e-07 Force max component initial, final = 0.000422011 2.42487e-07 Final line search alpha, max atom move = 1 2.42487e-07 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.777 | 5.777 | 5.777 | 0.0 | 92.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13642 | 0.13642 | 0.13642 | 0.0 | 2.18 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.01 Other | | 0.3544 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5964 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5964 -334.79411 -334.79411 0.012726027 -0.25677647 0.15599496 0.13895959 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 5964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5964 -334.79411 -334.79411 0.012726027 -0.25677647 0.15599496 0.13895959 -334.79411 0 6000 -334.79411 -334.79411 0.00093456576 -0.0045945441 0.0083265596 -0.00092831823 -334.79411 0 6019 -334.79411 -334.79411 -0.0028045624 0.018279754 0.033023965 -0.059717406 -334.79411 0 Loop time of 1.59584 on 1 procs for 55 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794112966 -334.794112973 -334.794112973 Force two-norm initial, final = 0.000522344 8.75231e-05 Force max component initial, final = 0.000306517 7.12853e-05 Final line search alpha, max atom move = 1 7.12853e-05 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4964 | 1.4964 | 1.4964 | 0.0 | 93.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045261 | 0.045261 | 0.045261 | 0.0 | 2.84 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Other | | 0.05397 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6019 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6019 -334.79411 -334.79411 -0.01722984 -0.078031003 0.082222348 -0.055880865 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 6019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6019 -334.79411 -334.79411 -0.01722984 -0.078031003 0.082222348 -0.055880865 -334.79411 0 6100 -334.79411 -334.79411 -0.0015254161 -0.0002209221 -0.0026684106 -0.0016869156 -334.79411 0 6200 -334.79411 -334.79411 -5.1485092e-07 -6.4118846e-06 4.101398e-06 7.6593383e-07 -334.79411 0 6300 -334.79411 -334.79411 -1.4064492e-08 -1.7749414e-07 1.6504885e-07 -2.974818e-08 -334.79411 0 6365 -334.79411 -334.79411 3.0126127e-08 1.6364047e-08 6.3954144e-09 6.7618919e-08 -334.79411 0 Loop time of 9.75481 on 1 procs for 346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794110713 -334.794110721 -334.794110721 Force two-norm initial, final = 0.000371874 8.5507e-11 Force max component initial, final = 0.000130311 8.07175e-11 Final line search alpha, max atom move = 1 8.07175e-11 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1305 | 9.1305 | 9.1305 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19115 | 0.19115 | 0.19115 | 0.0 | 1.96 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.01 Other | | 0.4323 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6365 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6365 -334.79413 -334.79413 -0.041401241 0.06436787 -0.057415854 -0.13115574 -334.79413 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: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 6365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6365 -334.79413 -334.79413 -0.041401241 0.06436787 -0.057415854 -0.13115574 -334.79413 0 6400 -334.79413 -334.79413 -0.070190884 -0.031916389 -0.024355638 -0.15430063 -334.79413 0 6500 -334.79413 -334.79413 -3.4620067e-05 -1.0991682e-05 -0.00038344367 0.00029057515 -334.79413 0 6600 -334.79413 -334.79413 -9.2405495e-08 -3.1212294e-07 -1.2347282e-07 1.5837927e-07 -334.79413 0 6700 -334.79413 -334.79413 4.1801656e-09 5.4070852e-09 1.0538173e-08 -3.4047616e-09 -334.79413 0 6774 -334.79413 -334.79413 -4.084245e-09 -3.3635522e-09 -7.2074076e-09 -1.6817752e-09 -334.79413 0 Loop time of 11.5272 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794130376 -334.794130383 -334.794130383 Force two-norm initial, final = 0.000383333 1.52859e-11 Force max component initial, final = 0.000156562 8.60356e-12 Final line search alpha, max atom move = 1 8.60356e-12 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19572 | 0.19572 | 0.19572 | 0.0 | 1.70 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.01 Other | | 0.4984 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6774 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6774 -334.79412 -334.79412 0.024078108 -0.052301737 0.042058437 0.082477625 -334.79412 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: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 6774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6774 -334.79412 -334.79412 0.024078108 -0.052301737 0.042058437 0.082477625 -334.79412 0 6783 -334.79412 -334.79412 -0.013066171 -0.045116871 0.0079013265 -0.0019829686 -334.79412 0 Loop time of 0.262399 on 1 procs for 9 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 = -334.794117811 -334.794117812 -334.794117812 Force two-norm initial, final = 0.000210344 6.19812e-05 Force max component initial, final = 9.84545e-05 5.38565e-05 Final line search alpha, max atom move = 1 5.38565e-05 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23906 | 0.23906 | 0.23906 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021184 | 0.021184 | 0.021184 | 0.0 | 8.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Other | | 0.002136 | | | 0.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6783 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6783 -334.79411 -334.79411 0.0042686389 -0.057253247 0.023309255 0.046749908 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 6783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6783 -334.79411 -334.79411 0.0042686389 -0.057253247 0.023309255 0.046749908 -334.79411 0 6800 -334.79411 -334.79411 -0.0047782636 0.010851199 -0.019152825 -0.0060331641 -334.79411 0 6900 -334.79411 -334.79411 8.6599995e-06 3.8286454e-05 -1.7658201e-05 5.3517451e-06 -334.79411 0 7000 -334.79411 -334.79411 3.2165351e-05 3.1090731e-05 2.9967244e-05 3.5438079e-05 -334.79411 0 7100 -334.79411 -334.79411 -3.6953449e-08 -5.6383201e-07 4.8555726e-07 -3.2585601e-08 -334.79411 0 7129 -334.79411 -334.79411 4.3620689e-08 9.6896113e-08 9.2332768e-08 -5.8366813e-08 -334.79411 0 Loop time of 9.70294 on 1 procs for 346 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794110718 -334.794110721 -334.794110721 Force two-norm initial, final = 0.000185177 1.75005e-10 Force max component initial, final = 6.83438e-05 1.15666e-10 Final line search alpha, max atom move = 1 1.15666e-10 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1533 | 9.1533 | 9.1533 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17448 | 0.17448 | 0.17448 | 0.0 | 1.80 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.01 Other | | 0.3742 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7129 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7129 -334.79411 -334.79411 0.010590205 0.028036895 -0.011248013 0.014981733 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7129 -334.79411 -334.79411 0.010590205 0.028036895 -0.011248013 0.014981733 -334.79411 0 7200 -334.79411 -334.79411 -0.0031550277 -0.0016519637 -0.011932619 0.004119499 -334.79411 0 7300 -334.79411 -334.79411 -5.3577043e-05 -2.8606294e-05 -6.8906357e-05 -6.3218479e-05 -334.79411 0 7400 -334.79411 -334.79411 -3.0031214e-08 -8.9089147e-08 -3.781925e-08 3.6814754e-08 -334.79411 0 7417 -334.79411 -334.79411 4.3238271e-08 2.049506e-07 1.4529286e-07 -2.2052865e-07 -334.79411 0 Loop time of 8.16285 on 1 procs for 288 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794109106 -334.794109108 -334.794109108 Force two-norm initial, final = 0.000171736 4.16637e-10 Force max component initial, final = 6.20694e-05 2.63248e-10 Final line search alpha, max atom move = 1 2.63248e-10 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.699 | 7.699 | 7.699 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16223 | 0.16223 | 0.16223 | 0.0 | 1.99 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.01 Other | | 0.3009 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7417 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7417 -334.79411 -334.79411 0.0038464354 0.068205619 -0.037900905 -0.018765407 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 7417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7417 -334.79411 -334.79411 0.0038464354 0.068205619 -0.037900905 -0.018765407 -334.79411 0 7487 -334.79411 -334.79411 -4.8184386e-05 7.5524344e-06 0.00029166003 -0.00044376562 -334.79411 0 Loop time of 1.97526 on 1 procs for 70 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794112972 -334.794112973 -334.794112973 Force two-norm initial, final = 0.000193279 1.11136e-06 Force max component initial, final = 8.14178e-05 5.29728e-07 Final line search alpha, max atom move = 1 5.29728e-07 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8553 | 1.8553 | 1.8553 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055737 | 0.0055737 | 0.0055737 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Other | | 0.1142 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7487 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7487 -334.79411 -334.79411 -0.0011270552 -0.039124568 0.022579811 0.013163591 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 7487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7487 -334.79411 -334.79411 -0.0011270552 -0.039124568 0.022579811 0.013163591 -334.79411 0 7500 -334.79411 -334.79411 0.003202327 0.0098272112 -0.0093568343 0.0091366041 -334.79411 0 7600 -334.79411 -334.79411 6.2443284e-05 1.3142673e-05 8.5469061e-05 8.8718119e-05 -334.79411 0 7700 -334.79411 -334.79411 -8.5822273e-09 -1.8119656e-08 -4.2880522e-10 -7.1982207e-09 -334.79411 0 7796 -334.79411 -334.79411 -6.6749896e-09 1.4979373e-10 2.9216208e-09 -2.3096383e-08 -334.79411 0 Loop time of 8.74008 on 1 procs for 309 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794110355 -334.794110356 -334.794110356 Force two-norm initial, final = 0.000101195 3.04838e-11 Force max component initial, final = 4.67034e-05 2.75704e-11 Final line search alpha, max atom move = 1 2.75704e-11 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2906 | 8.2906 | 8.2906 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16376 | 0.16376 | 0.16376 | 0.0 | 1.87 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.01 Other | | 0.2849 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7796 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7796 -334.79411 -334.79411 -0.0027647836 -0.029090007 0.015624902 0.005170755 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 7796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7796 -334.79411 -334.79411 -0.0027647836 -0.029090007 0.015624902 0.005170755 -334.79411 0 7800 -334.79411 -334.79411 -0.000497541 1.1872887e-05 0.0018029565 -0.0033074524 -334.79411 0 7900 -334.79411 -334.79411 -8.5760563e-05 -4.611198e-05 -0.00012763707 -8.3532641e-05 -334.79411 0 8000 -334.79411 -334.79411 -3.4315958e-09 -7.6081609e-09 -5.6173221e-10 -2.1248943e-09 -334.79411 0 8053 -334.79411 -334.79411 -1.9946317e-09 6.4856004e-09 -7.9951904e-09 -4.4743052e-09 -334.79411 0 Loop time of 7.24542 on 1 procs for 257 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794109107 -334.794109108 -334.794109108 Force two-norm initial, final = 9.27944e-05 3.47704e-11 Force max component initial, final = 3.47251e-05 9.54395e-12 Final line search alpha, max atom move = 1 9.54395e-12 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6912 | 6.6912 | 6.6912 | 0.0 | 92.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081829 | 0.081829 | 0.081829 | 0.0 | 1.13 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.016853 | 0.016853 | 0.016853 | 0.0 | 0.23 Other | | 0.4554 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8053 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8053 -334.79411 -334.79411 -0.0044507306 -0.019047793 0.0089616223 -0.0032660209 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 8053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8053 -334.79411 -334.79411 -0.0044507306 -0.019047793 0.0089616223 -0.0032660209 -334.79411 0 8100 -334.79411 -334.79411 -0.0046669549 -0.037063296 0.025142733 -0.0020803025 -334.79411 0 8200 -334.79411 -334.79411 -1.0818857e-05 -3.732989e-06 -1.7165984e-05 -1.1557599e-05 -334.79411 0 8270 -334.79411 -334.79411 2.9302814e-08 1.4184481e-08 4.6845653e-08 2.6878309e-08 -334.79411 0 Loop time of 6.29698 on 1 procs for 217 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794109229 -334.794109229 -334.794109229 Force two-norm initial, final = 8.73344e-05 7.23632e-11 Force max component initial, final = 3.15704e-05 5.59202e-11 Final line search alpha, max atom move = 1 5.59202e-11 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8868 | 5.8868 | 5.8868 | 0.0 | 93.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17899 | 0.17899 | 0.17899 | 0.0 | 2.84 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.01 Other | | 0.2307 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8270 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8270 -334.79411 -334.79411 0.0024364798 0.0082665666 -0.0036463746 0.0026892472 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 8270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8270 -334.79411 -334.79411 0.0024364798 0.0082665666 -0.0036463746 0.0026892472 -334.79411 0 8300 -334.79411 -334.79411 3.6982011e-05 0.00016491219 -0.0010292221 0.00097525592 -334.79411 0 8400 -334.79411 -334.79411 -1.5260761e-06 -1.7459049e-05 -6.7511531e-06 1.9631973e-05 -334.79411 0 8500 -334.79411 -334.79411 3.4866527e-08 -2.4077729e-08 6.078643e-08 6.7890879e-08 -334.79411 0 8510 -334.79411 -334.79411 -1.7328529e-08 8.0782229e-09 1.3962972e-08 -7.4026781e-08 -334.79411 0 Loop time of 7.08373 on 1 procs for 240 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 = -334.794108997 -334.794108997 -334.794108997 Force two-norm initial, final = 4.32447e-05 9.1836e-11 Force max component initial, final = 1.56513e-05 8.83666e-11 Final line search alpha, max atom move = 1 8.83666e-11 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5734 | 6.5734 | 6.5734 | 0.0 | 92.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13826 | 0.13826 | 0.13826 | 0.0 | 1.95 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.01 Other | | 0.3713 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8510 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8510 -334.79411 -334.79411 0.0020149407 0.010777121 -0.0053122256 0.0005799266 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 8510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8510 -334.79411 -334.79411 0.0020149407 0.010777121 -0.0053122256 0.0005799266 -334.79411 0 8548 -334.79411 -334.79411 0.0030307698 0.0004872791 0.0056000037 0.0030050265 -334.79411 0 Loop time of 1.15446 on 1 procs for 38 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 = -334.794109108 -334.794109108 -334.794109108 Force two-norm initial, final = 4.41964e-05 7.87214e-06 Force max component initial, final = 1.59186e-05 6.68479e-06 Final line search alpha, max atom move = 1 6.68479e-06 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0845 | 1.0845 | 1.0845 | 0.0 | 93.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023655 | 0.023655 | 0.023655 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Other | | 0.04619 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8548 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8548 -334.79411 -334.79411 0.002076056 -0.0052155769 0.0084646955 0.0029790494 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 8548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8548 -334.79411 -334.79411 0.002076056 -0.0052155769 0.0084646955 0.0029790494 -334.79411 0 8600 -334.79411 -334.79411 1.1827007e-05 0.00017572456 0.00018230588 -0.00032254942 -334.79411 0 8700 -334.79411 -334.79411 2.9963975e-08 -4.711311e-07 5.5877135e-07 2.2516785e-09 -334.79411 0 8720 -334.79411 -334.79411 1.97875e-08 -1.4699043e-08 2.2389835e-08 5.1671709e-08 -334.79411 0 Loop time of 5.10863 on 1 procs for 172 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 = -334.79410901 -334.79410901 -334.79410901 Force two-norm initial, final = 2.43311e-05 1.18231e-10 Force max component initial, final = 1.01044e-05 6.16811e-11 Final line search alpha, max atom move = 1 6.16811e-11 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7199 | 4.7199 | 4.7199 | 0.0 | 92.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072805 | 0.072805 | 0.072805 | 0.0 | 1.43 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.020787 | 0.020787 | 0.020787 | 0.0 | 0.41 Other | | 0.2951 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8720 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8720 -334.79411 -334.79411 -0.0010600604 -0.0050752687 0.0024482866 -0.00055319921 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 8720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8720 -334.79411 -334.79411 -0.0010600604 -0.0050752687 0.0024482866 -0.00055319921 -334.79411 0 8764 -334.79411 -334.79411 1.1403533e-05 0.0010226004 0.00016780814 -0.0011561979 -334.79411 0 Loop time of 1.31745 on 1 procs for 44 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.794108997 -334.794108997 -334.794108997 Force two-norm initial, final = 2.19593e-05 2.98826e-06 Force max component initial, final = 7.92598e-06 1.38017e-06 Final line search alpha, max atom move = 1 1.38017e-06 Iterations, force evaluations = 44 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.262 | 1.262 | 1.262 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036581 | 0.0036581 | 0.0036581 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Other | | 0.05173 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8764 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8764 -334.79411 -334.79411 -0.0011540492 -0.0034250169 0.0021996202 -0.0022367508 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 8764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8764 -334.79411 -334.79411 -0.0011540492 -0.0034250169 0.0021996202 -0.0022367508 -334.79411 0 8800 -334.79411 -334.79411 -0.00017203325 0.005472506 -0.001469816 -0.0045187897 -334.79411 0 8867 -334.79411 -334.79411 6.4887797e-06 5.4547948e-06 6.3570695e-06 7.6544746e-06 -334.79411 0 Loop time of 3.02026 on 1 procs for 103 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 = -334.79410907 -334.79410907 -334.79410907 Force two-norm initial, final = 2.1469e-05 1.38315e-08 Force max component initial, final = 7.76307e-06 9.13723e-09 Final line search alpha, max atom move = 1 9.13723e-09 Iterations, force evaluations = 103 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7054 | 2.7054 | 2.7054 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090039 | 0.090039 | 0.090039 | 0.0 | 2.98 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Other | | 0.2246 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8867 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8867 -334.79411 -334.79411 0.00060240837 0.0021506773 -0.00095739789 0.00061394572 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 8867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8867 -334.79411 -334.79411 0.00060240837 0.0021506773 -0.00095739789 0.00061394572 -334.79411 0 8900 -334.79411 -334.79411 -6.7328752e-06 0.00010169597 -0.0001163162 -5.5783999e-06 -334.79411 0 9000 -334.79411 -334.79411 -1.1371887e-06 -1.0993324e-06 -1.5384258e-06 -7.7380782e-07 -334.79411 0 9077 -334.79411 -334.79411 -2.7119343e-09 -5.2596981e-09 3.104075e-12 -2.8792089e-09 -334.79411 0 Loop time of 6.26896 on 1 procs for 210 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 = -334.794109023 -334.794109023 -334.794109023 Force two-norm initial, final = 1.08372e-05 8.59192e-12 Force max component initial, final = 3.92163e-06 6.27856e-12 Final line search alpha, max atom move = 1 6.27856e-12 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8556 | 5.8556 | 5.8556 | 0.0 | 93.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1367 | 0.1367 | 0.1367 | 0.0 | 2.18 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.00 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.01 Other | | 0.2758 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9077 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9077 -334.79411 -334.79411 0.00056957353 0.0023021274 -0.0010678688 0.00047446191 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 9077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9077 -334.79411 -334.79411 0.00056957353 0.0023021274 -0.0010678688 0.00047446191 -334.79411 0 9100 -334.79411 -334.79411 -0.00027393019 0.00051567208 0.0011829576 -0.0025204202 -334.79411 0 9200 -334.79411 -334.79411 1.2931795e-06 -5.2921659e-07 2.4643646e-06 1.9443903e-06 -334.79411 0 9257 -334.79411 -334.79411 -3.6712882e-08 -3.531821e-08 -3.9953416e-08 -3.4867021e-08 -334.79411 0 Loop time of 5.36941 on 1 procs for 180 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 = -334.794108997 -334.794108997 -334.794108997 Force two-norm initial, final = 1.08877e-05 1.04383e-10 Force max component initial, final = 3.9379e-06 4.76928e-11 Final line search alpha, max atom move = 1 4.76928e-11 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9683 | 4.9683 | 4.9683 | 0.0 | 92.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098655 | 0.098655 | 0.098655 | 0.0 | 1.84 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.01 Other | | 0.3019 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9257 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9257 -334.79411 -334.79411 0.00054319635 0.0024590076 -0.0011720223 0.00034260378 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 9257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9257 -334.79411 -334.79411 0.00054319635 0.0024590076 -0.0011720223 0.00034260378 -334.79411 0 9300 -334.79411 -334.79411 -0.00038323884 -0.00040670062 -0.000615408 -0.00012760792 -334.79411 0 9400 -334.79411 -334.79411 -1.4116808e-08 3.4648604e-07 -4.0324386e-07 1.4407403e-08 -334.79411 0 9449 -334.79411 -334.79411 1.0537584e-08 8.7200235e-09 1.0948072e-08 1.1944655e-08 -334.79411 0 Loop time of 5.62682 on 1 procs for 192 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 = -334.794108993 -334.794108993 -334.794108993 Force two-norm initial, final = 1.09473e-05 3.50511e-11 Force max component initial, final = 3.95462e-06 1.42585e-11 Final line search alpha, max atom move = 1 1.42585e-11 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3473 | 5.3473 | 5.3473 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078091 | 0.078091 | 0.078091 | 0.0 | 1.39 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.01 Other | | 0.2009 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9449 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9449 -334.79411 -334.79411 0.00051690028 0.0026159616 -0.0012760849 0.00021082421 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 9449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9449 -334.79411 -334.79411 0.00051690028 0.0026159616 -0.0012760849 0.00021082421 -334.79411 0 9500 -334.79411 -334.79411 -6.2638413e-05 9.4372363e-05 6.1145795e-05 -0.0003434334 -334.79411 0 9553 -334.79411 -334.79411 3.9218753e-07 4.6680229e-07 3.2496133e-07 3.8479897e-07 -334.79411 0 Loop time of 3.06904 on 1 procs for 104 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 = -334.79410901 -334.79410901 -334.79410901 Force two-norm initial, final = 1.10135e-05 9.3623e-10 Force max component initial, final = 3.97131e-06 5.57227e-10 Final line search alpha, max atom move = 1 5.57227e-10 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9535 | 2.9535 | 2.9535 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029072 | 0.029072 | 0.029072 | 0.0 | 0.95 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Other | | 0.0861 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9553 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9553 -334.79411 -334.79411 -0.00025475451 -0.0013271558 0.00065141044 -8.8518191e-05 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 9553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9553 -334.79411 -334.79411 -0.00025475451 -0.0013271558 0.00065141044 -8.8518191e-05 -334.79411 0 9575 -334.79411 -334.79411 -2.5611762e-05 0.0020019479 -0.00055593309 -0.0015228501 -334.79411 0 Loop time of 0.65767 on 1 procs for 22 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 = -334.794108998 -334.794108998 -334.794108998 Force two-norm initial, final = 5.51541e-06 3.08599e-06 Force max component initial, final = 1.98774e-06 2.38975e-06 Final line search alpha, max atom move = 1 2.38975e-06 Iterations, force evaluations = 22 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62988 | 0.62988 | 0.62988 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022171 | 0.022171 | 0.022171 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.01 Other | | 0.00556 | | | 0.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9575 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9575 -334.79411 -334.79411 -0.00028734397 0.0007135511 6.9125126e-05 -0.0016447081 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 9575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9575 -334.79411 -334.79411 -0.00028734397 0.0007135511 6.9125126e-05 -0.0016447081 -334.79411 0 9600 -334.79411 -334.79411 -0.00021582868 -0.00022739397 -0.00020273233 -0.00021735974 -334.79411 0 9612 -334.79411 -334.79411 4.3601966e-05 -3.0289114e-05 0.00013305957 2.8035437e-05 -334.79411 0 Loop time of 1.12323 on 1 procs for 37 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -334.794108993 -334.794108993 -334.794108993 Force two-norm initial, final = 5.65053e-06 3.5204e-07 Force max component initial, final = 1.97836e-06 1.58835e-07 Final line search alpha, max atom move = 0.5 7.94174e-08 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0942 | 1.0942 | 1.0942 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019912 | 0.019912 | 0.019912 | 0.0 | 1.77 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Other | | 0.008955 | | | 0.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9612 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9612 -334.79411 -334.79411 -0.00022471603 -0.0012794583 0.00073208947 -0.0001267793 -334.79411 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: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 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 : 9612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9612 -334.79411 -334.79411 -0.00022471603 -0.0012794583 0.00073208947 -0.0001267793 -334.79411 0 9643 -334.79411 -334.79411 9.1550413e-05 7.4357746e-05 0.00010051372 9.9779768e-05 -334.79411 0 Loop time of 0.872744 on 1 procs for 31 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 = -334.794108992 -334.794108992 -334.794108992 Force two-norm initial, final = 5.52467e-06 8.88358e-07 Force max component initial, final = 1.98066e-06 2.22887e-07 Final line search alpha, max atom move = 1 2.22887e-07 Iterations, force evaluations = 31 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84258 | 0.84258 | 0.84258 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025101 | 0.0025101 | 0.0025101 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.01 Other | | 0.02759 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7456 ave 7456 max 7456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45775 ave 45775 max 45775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45775 Ave neighs/atom = 394.612 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:04:48 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 ***********************************************************